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Environmental Standard +CH$FORMULA: C26H28N2 +CH$EXACT_MASS: 368.225248896 +CH$SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2 +CH$LINK: PUBCHEM CID:2761 +CH$LINK: INCHIKEY DERZBLKQOCDDDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.501 min +MS$FOCUSED_ION: BASE_PEAK 369.2321 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-e87ceb2944f5584a6038 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.0854 C13H11+ 1 167.0855 -0.94 + 201.1386 C13H17N2+ 1 201.1386 0.08 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 167.0854 169883216 999 + 201.1386 7961005 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ01155502.txt b/Eawag/MSBNK-Eawag-EQ01155502.txt new file mode 100644 index 00000000000..3340689d71c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01155502.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01155502 +RECORD_TITLE: Cinnarizine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11555 +CH$NAME: Cinnarizine +CH$NAME: 1-(Diphenylmethyl)-4-(3-phenylprop-2-enyl)piperazine +CH$NAME: 1-benzhydryl-4-(3-phenylprop-2-enyl)piperazine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H28N2 +CH$EXACT_MASS: 368.225248896 +CH$SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2 +CH$LINK: PUBCHEM CID:2761 +CH$LINK: INCHIKEY DERZBLKQOCDDDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.501 min +MS$FOCUSED_ION: BASE_PEAK 369.2321 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-a57679787706a97ee9ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0699 C9H9+ 1 117.0699 0.59 + 165.07 C13H9+ 1 165.0699 0.68 + 167.0854 C13H11+ 1 167.0855 -0.94 + 201.1381 C13H17N2+ 1 201.1386 -2.43 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 117.0699 2942024 13 + 165.07 1150723 5 + 167.0854 213651168 999 + 201.1381 1589113.8 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01155503.txt b/Eawag/MSBNK-Eawag-EQ01155503.txt new file mode 100644 index 00000000000..0e4037f43ef --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01155503.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01155503 +RECORD_TITLE: Cinnarizine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11555 +CH$NAME: Cinnarizine +CH$NAME: 1-(Diphenylmethyl)-4-(3-phenylprop-2-enyl)piperazine +CH$NAME: 1-benzhydryl-4-(3-phenylprop-2-enyl)piperazine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H28N2 +CH$EXACT_MASS: 368.225248896 +CH$SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2 +CH$LINK: PUBCHEM CID:2761 +CH$LINK: INCHIKEY DERZBLKQOCDDDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.501 min +MS$FOCUSED_ION: BASE_PEAK 369.2321 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-116ebaf282ea9eef8867 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0699 C9H9+ 1 117.0699 0.14 + 152.0622 C12H8+ 1 152.0621 1.25 + 165.0698 C13H9+ 1 165.0699 -0.61 + 166.0779 C13H10+ 1 166.0777 1.43 + 167.0854 C13H11+ 1 167.0855 -0.76 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 117.0699 3274792.5 14 + 152.0622 2153098 9 + 165.0698 4504740.5 20 + 166.0779 958152.6 4 + 167.0854 223065472 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01155504.txt b/Eawag/MSBNK-Eawag-EQ01155504.txt new file mode 100644 index 00000000000..9efcff4d4a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01155504.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01155504 +RECORD_TITLE: Cinnarizine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11555 +CH$NAME: Cinnarizine +CH$NAME: 1-(Diphenylmethyl)-4-(3-phenylprop-2-enyl)piperazine +CH$NAME: 1-benzhydryl-4-(3-phenylprop-2-enyl)piperazine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H28N2 +CH$EXACT_MASS: 368.225248896 +CH$SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2 +CH$LINK: PUBCHEM CID:2761 +CH$LINK: INCHIKEY DERZBLKQOCDDDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.501 min +MS$FOCUSED_ION: BASE_PEAK 369.2321 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-dd1abd67d88f0b148622 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0698 C9H9+ 1 117.0699 -0.71 + 152.062 C12H8+ 1 152.0621 -0.55 + 165.0699 C13H9+ 1 165.0699 0.12 + 166.0776 C13H10+ 1 166.0777 -0.5 + 167.0854 C13H11+ 1 167.0855 -0.76 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 117.0698 2645679 16 + 152.062 16613884 103 + 165.0699 18886694 117 + 166.0776 7589983.5 47 + 167.0854 160397776 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01155505.txt b/Eawag/MSBNK-Eawag-EQ01155505.txt new file mode 100644 index 00000000000..0021b239eb6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01155505.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01155505 +RECORD_TITLE: Cinnarizine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11555 +CH$NAME: Cinnarizine +CH$NAME: 1-(Diphenylmethyl)-4-(3-phenylprop-2-enyl)piperazine +CH$NAME: 1-benzhydryl-4-(3-phenylprop-2-enyl)piperazine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H28N2 +CH$EXACT_MASS: 368.225248896 +CH$SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2 +CH$LINK: PUBCHEM CID:2761 +CH$LINK: INCHIKEY DERZBLKQOCDDDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.501 min +MS$FOCUSED_ION: BASE_PEAK 369.2321 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-076060f192d56d604d5c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0541 C9H7+ 1 115.0542 -1.48 + 117.0696 C9H9+ 1 117.0699 -2.21 + 128.062 C10H8+ 1 128.0621 -0.59 + 141.0697 C11H9+ 1 141.0699 -1.4 + 151.0541 C12H7+ 1 151.0542 -1.08 + 152.062 C12H8+ 1 152.0621 -0.45 + 165.0698 C13H9+ 1 165.0699 -0.43 + 166.0776 C13H10+ 1 166.0777 -0.41 + 167.0854 C13H11+ 1 167.0855 -0.57 + 179.0598 C12H7N2+ 1 179.0604 -3.4 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 115.0541 912933.1 10 + 117.0696 2589176.8 28 + 128.062 1022432.9 11 + 141.0697 1089183.2 12 + 151.0541 1389276.4 15 + 152.062 49861696 556 + 165.0698 47704904 532 + 166.0776 17678032 197 + 167.0854 89580536 999 + 179.0598 820393.3 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ01155506.txt b/Eawag/MSBNK-Eawag-EQ01155506.txt new file mode 100644 index 00000000000..05758d8b1dc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01155506.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01155506 +RECORD_TITLE: Cinnarizine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11555 +CH$NAME: Cinnarizine +CH$NAME: 1-(Diphenylmethyl)-4-(3-phenylprop-2-enyl)piperazine +CH$NAME: 1-benzhydryl-4-(3-phenylprop-2-enyl)piperazine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H28N2 +CH$EXACT_MASS: 368.225248896 +CH$SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2 +CH$LINK: PUBCHEM CID:2761 +CH$LINK: INCHIKEY DERZBLKQOCDDDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.501 min +MS$FOCUSED_ION: BASE_PEAK 369.2321 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0900000000-3a2d9a5ef2af58534dfe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.08 + 115.054 C9H7+ 1 115.0542 -2.07 + 117.0696 C9H9+ 1 117.0699 -2.67 + 128.0618 C10H8+ 1 128.0621 -1.91 + 141.0698 C11H9+ 1 141.0699 -0.32 + 151.0544 C12H7+ 1 151.0542 1.25 + 152.0619 C12H8+ 1 152.0621 -0.95 + 165.0698 C13H9+ 1 165.0699 -0.71 + 166.0776 C13H10+ 1 166.0777 -0.41 + 167.0854 C13H11+ 1 167.0855 -0.66 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 91.0542 653078.9 8 + 115.054 2227762 28 + 117.0696 1589379.1 20 + 128.0618 3305396.8 42 + 141.0698 4557774 58 + 151.0544 2519439.2 32 + 152.0619 78196120 999 + 165.0698 71313224 911 + 166.0776 22901504 292 + 167.0854 35329252 451 +// diff --git a/Eawag/MSBNK-Eawag-EQ01155507.txt b/Eawag/MSBNK-Eawag-EQ01155507.txt new file mode 100644 index 00000000000..30ceea581ba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01155507.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01155507 +RECORD_TITLE: Cinnarizine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11555 +CH$NAME: Cinnarizine +CH$NAME: 1-(Diphenylmethyl)-4-(3-phenylprop-2-enyl)piperazine +CH$NAME: 1-benzhydryl-4-(3-phenylprop-2-enyl)piperazine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H28N2 +CH$EXACT_MASS: 368.225248896 +CH$SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2 +CH$LINK: PUBCHEM CID:2761 +CH$LINK: INCHIKEY DERZBLKQOCDDDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.501 min +MS$FOCUSED_ION: BASE_PEAK 369.2321 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0900000000-1f2c97137b2ab94557af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.2 + 89.0383 C7H5+ 1 89.0386 -3.16 + 91.0541 C7H7+ 1 91.0542 -1.42 + 115.0541 C9H7+ 1 115.0542 -0.88 + 128.0619 C10H8+ 1 128.0621 -0.83 + 139.0538 C11H7+ 1 139.0542 -3.31 + 141.0698 C11H9+ 1 141.0699 -0.75 + 151.0543 C12H7+ 1 151.0542 0.74 + 152.062 C12H8+ 1 152.0621 -0.65 + 164.0618 C13H8+ 1 164.0621 -1.56 + 165.0698 C13H9+ 1 165.0699 -0.52 + 166.0777 C13H10+ 1 166.0777 -0.13 + 167.0863 C13H11+ 1 167.0855 4.72 + 179.06 C12H7N2+ 1 179.0604 -1.87 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 65.0385 1488435 23 + 89.0383 751796.8 11 + 91.0541 1669452.9 26 + 115.0541 7124197.5 112 + 128.0619 8182615.5 129 + 139.0538 904904.2 14 + 141.0698 5583615.5 88 + 151.0543 1856309.4 29 + 152.062 53668696 849 + 164.0618 2476247.5 39 + 165.0698 63125096 999 + 166.0777 7119776 112 + 167.0863 1954963.9 30 + 179.06 999660.3 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ01155508.txt b/Eawag/MSBNK-Eawag-EQ01155508.txt new file mode 100644 index 00000000000..9d5c8741947 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01155508.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01155508 +RECORD_TITLE: Cinnarizine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11555 +CH$NAME: Cinnarizine +CH$NAME: 1-(Diphenylmethyl)-4-(3-phenylprop-2-enyl)piperazine +CH$NAME: 1-benzhydryl-4-(3-phenylprop-2-enyl)piperazine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H28N2 +CH$EXACT_MASS: 368.225248896 +CH$SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2 +CH$LINK: PUBCHEM CID:2761 +CH$LINK: INCHIKEY DERZBLKQOCDDDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.501 min +MS$FOCUSED_ION: BASE_PEAK 369.2321 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0900000000-8beb9f4483647f9eb212 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -1.2 + 65.0385 C5H5+ 1 65.0386 -0.85 + 77.0382 C6H5+ 1 77.0386 -4.27 + 78.0464 C6H6+ 1 78.0464 -0.65 + 89.0387 C7H5+ 1 89.0386 1.38 + 91.0543 C7H7+ 1 91.0542 0.34 + 102.0464 C8H6+ 1 102.0464 0.1 + 115.0541 C9H7+ 1 115.0542 -0.68 + 126.0463 C10H6+ 1 126.0464 -0.93 + 127.0539 C10H7+ 1 127.0542 -2.65 + 128.062 C10H8+ 1 128.0621 -0.48 + 139.0539 C11H7+ 1 139.0542 -2.43 + 141.07 C11H9+ 1 141.0699 0.76 + 150.0467 C12H6+ 1 150.0464 1.85 + 151.0541 C12H7+ 1 151.0542 -1.08 + 152.062 C12H8+ 1 152.0621 -0.45 + 163.0542 C13H7+ 1 163.0542 0.09 + 164.0623 C13H8+ 1 164.0621 1.23 + 165.0698 C13H9+ 1 165.0699 -0.43 + 166.0778 C13H10+ 1 166.0777 0.78 + 179.0608 C12H7N2+ 1 179.0604 2.14 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 63.0229 1479701.2 30 + 65.0385 3742815.2 77 + 77.0382 718551.3 14 + 78.0464 1352080.1 27 + 89.0387 2307358.2 47 + 91.0543 2707188.2 55 + 102.0464 2691447.8 55 + 115.0541 17826534 367 + 126.0463 2436025.5 50 + 127.0539 869422.3 17 + 128.062 9959155 205 + 139.0539 4546297 93 + 141.07 2352828 48 + 150.0467 2487897 51 + 151.0541 3770974 77 + 152.062 33644404 693 + 163.0542 2641692.2 54 + 164.0623 6549651.5 134 + 165.0698 48488088 999 + 166.0778 1007398.7 20 + 179.0608 936644.2 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ01155509.txt b/Eawag/MSBNK-Eawag-EQ01155509.txt new file mode 100644 index 00000000000..e11cce71e4a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01155509.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01155509 +RECORD_TITLE: Cinnarizine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11555 +CH$NAME: Cinnarizine +CH$NAME: 1-(Diphenylmethyl)-4-(3-phenylprop-2-enyl)piperazine +CH$NAME: 1-benzhydryl-4-(3-phenylprop-2-enyl)piperazine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H28N2 +CH$EXACT_MASS: 368.225248896 +CH$SMILES: C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4 +CH$IUPAC: InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2 +CH$LINK: PUBCHEM CID:2761 +CH$LINK: INCHIKEY DERZBLKQOCDDDZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.501 min +MS$FOCUSED_ION: BASE_PEAK 369.2321 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-2900000000-12b3912db34dfa23777e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.29 + 65.0386 C5H5+ 1 65.0386 -0.15 + 77.0387 C6H5+ 1 77.0386 1.28 + 78.0465 C6H6+ 1 78.0464 1.5 + 89.0384 C7H5+ 1 89.0386 -1.62 + 91.0542 C7H7+ 1 91.0542 0.26 + 102.0464 C8H6+ 1 102.0464 -0.42 + 115.0542 C9H7+ 1 115.0542 -0.22 + 126.0462 C10H6+ 1 126.0464 -1.41 + 127.0543 C10H7+ 1 127.0542 0.71 + 128.0619 C10H8+ 1 128.0621 -0.83 + 139.0542 C11H7+ 1 139.0542 -0.46 + 141.0693 C11H9+ 1 141.0699 -3.89 + 150.0465 C12H6+ 1 150.0464 0.43 + 151.0542 C12H7+ 1 151.0542 0.04 + 152.0619 C12H8+ 1 152.0621 -0.85 + 163.0541 C13H7+ 1 163.0542 -0.93 + 164.0621 C13H8+ 1 164.0621 0.2 + 165.0698 C13H9+ 1 165.0699 -0.34 + 179.0601 C12H7N2+ 1 179.0604 -1.61 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 63.0229 4857721.5 207 + 65.0386 5422429 232 + 77.0387 1182176.6 50 + 78.0465 2750814 117 + 89.0384 5706569.5 244 + 91.0542 2890227 123 + 102.0464 6280730.5 268 + 115.0542 17998624 770 + 126.0462 5346652.5 228 + 127.0543 785285.6 33 + 128.0619 4786071.5 204 + 139.0542 6540252 279 + 141.0693 554420.9 23 + 150.0465 3741059.2 160 + 151.0542 2765335.5 118 + 152.0619 10857639 464 + 163.0541 6533162.5 279 + 164.0621 6817188 291 + 165.0698 23347054 999 + 179.0601 997881.1 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197901.txt b/Eawag/MSBNK-Eawag-EQ01197901.txt new file mode 100644 index 00000000000..a5778fba089 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197901.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01197901 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.719 min +MS$FOCUSED_ION: BASE_PEAK 217.0485 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0485 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0090000000-eb72f107f0bc2be342bd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0161 H6N2O2P+ 2 97.0161 -0.13 + 121.0396 C6H5N2O+ 2 121.0396 -0.58 + 200.0219 C6H7N3O3P+ 1 200.022 -0.22 + 217.0485 C6H10N4O3P+ 1 217.0485 -0.06 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 97.0161 4589030.5 59 + 121.0396 6588756 85 + 200.0219 77253472 999 + 217.0485 29752868 384 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197902.txt b/Eawag/MSBNK-Eawag-EQ01197902.txt new file mode 100644 index 00000000000..fa21006568b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197902.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01197902 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.719 min +MS$FOCUSED_ION: BASE_PEAK 217.0485 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0485 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uk9-2590000000-b37d6c6a33e0fa1bdd21 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0056 H4N2OP+ 2 79.0056 0.25 + 92.0493 C6H6N+ 1 92.0495 -2.17 + 97.0162 H6N2O2P+ 2 97.0161 0.19 + 121.0396 C6H5N2O+ 2 121.0396 -0.08 + 122.0475 C6H6N2O+ 2 122.0475 0.69 + 139.0502 C6H7N2O2+ 2 139.0502 -0.06 + 200.022 C6H7N3O3P+ 1 200.022 0.09 + 217.0492 C6H10N4O3P+ 1 217.0485 3.18 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 79.0056 2393815.2 44 + 92.0493 289839.8 5 + 97.0162 12109012 226 + 121.0396 34772120 649 + 122.0475 933194.3 17 + 139.0502 540129.1 10 + 200.022 53479484 999 + 217.0492 1239641.5 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197903.txt b/Eawag/MSBNK-Eawag-EQ01197903.txt new file mode 100644 index 00000000000..d53956104be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197903.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01197903 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.719 min +MS$FOCUSED_ION: BASE_PEAK 217.0485 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0485 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-4910000000-f1c2c8f81450f41fe428 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 2 65.0386 1.73 + 66.0338 C4H4N+ 2 66.0338 0.07 + 78.0337 C5H4N+ 1 78.0338 -1.39 + 79.0056 H4N2OP+ 2 79.0056 0.35 + 80.0131 C4H2NO+ 2 80.0131 0.17 + 91.0417 C6H5N+ 2 91.0417 0.03 + 92.0493 C6H6N+ 1 92.0495 -1.68 + 96.0445 C5H6NO+ 2 96.0444 0.85 + 97.0162 H6N2O2P+ 2 97.0161 0.11 + 98 H5NO3P+ 2 98.0002 -1.45 + 103.0291 C6H3N2+ 2 103.0291 -0.05 + 121.0396 C6H5N2O+ 2 121.0396 -0.14 + 122.0476 C6H6N2O+ 2 122.0475 1.13 + 139.0503 C6H7N2O2+ 2 139.0502 0.49 + 155.0127 C6H6NO2P+ 1 155.0131 -2.1 + 200.0221 C6H7N3O3P+ 1 200.022 0.62 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 65.0387 151732.6 2 + 66.0338 190870.4 3 + 78.0337 521349.9 9 + 79.0056 5699067 99 + 80.0131 831914.8 14 + 91.0417 8122132.5 141 + 92.0493 398956.3 6 + 96.0445 234493.5 4 + 97.0162 12524785 217 + 98 278851.6 4 + 103.0291 962924.9 16 + 121.0396 57428676 999 + 122.0476 1671273.4 29 + 139.0503 1129359.9 19 + 155.0127 352541.8 6 + 200.0221 10775157 187 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197904.txt b/Eawag/MSBNK-Eawag-EQ01197904.txt new file mode 100644 index 00000000000..fb9da710066 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197904.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01197904 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.719 min +MS$FOCUSED_ION: BASE_PEAK 217.0485 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0485 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dl-9700000000-eb2f4e18b704358d061d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.22 + 56.0494 C3H6N+ 1 56.0495 -0.74 + 65.0385 C5H5+ 1 65.0386 -0.73 + 66.0339 C4H4N+ 2 66.0338 1.35 + 78.0339 C5H4N+ 2 78.0338 0.76 + 79.0056 H4N2OP+ 2 79.0056 -0.23 + 80.0131 C4H2NO+ 2 80.0131 -0.21 + 91.0417 C6H5N+ 2 91.0417 0.03 + 92.0494 C6H6N+ 2 92.0495 -1.18 + 96.0445 C5H6NO+ 2 96.0444 1.25 + 97.0162 H6N2O2P+ 2 97.0161 0.11 + 98.0002 H5NO3P+ 2 98.0002 0.34 + 103.029 C6H3N2+ 2 103.0291 -0.42 + 121.0396 C6H5N2O+ 2 121.0396 0.05 + 122.0475 C6H6N2O+ 2 122.0475 -0.06 + 139.0503 C6H7N2O2+ 2 139.0502 1.04 + 155.0133 C6H6NO2P+ 1 155.0131 1.74 + 200.0226 C6H7N3O3P+ 1 200.022 3.06 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 51.0229 764783.4 22 + 56.0494 238252.4 6 + 65.0385 308419.2 8 + 66.0339 632850.4 18 + 78.0339 1657849 48 + 79.0056 8051947 234 + 80.0131 2891046.2 84 + 91.0417 21853868 636 + 92.0494 1128302.8 32 + 96.0445 486849.4 14 + 97.0162 9763006 284 + 98.0002 729150.6 21 + 103.029 2515428.8 73 + 121.0396 34295084 999 + 122.0475 1261302.6 36 + 139.0503 541483.2 15 + 155.0133 302896.5 8 + 200.0226 713190.3 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197905.txt b/Eawag/MSBNK-Eawag-EQ01197905.txt new file mode 100644 index 00000000000..25221d70676 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197905.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01197905 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.719 min +MS$FOCUSED_ION: BASE_PEAK 217.0485 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0485 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9200000000-43bcf1ede20d02c4919b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.84 + 52.0183 C3H2N+ 1 52.0182 2.3 + 56.0495 C3H6N+ 1 56.0495 -0.06 + 64.0309 C5H4+ 2 64.0308 3 + 65.0385 C5H5+ 1 65.0386 -0.85 + 66.0338 C4H4N+ 2 66.0338 -0.04 + 76.0183 C5H2N+ 2 76.0182 1.28 + 78.0339 C5H4N+ 2 78.0338 0.46 + 79.0056 H4N2OP+ 2 79.0056 -0.04 + 80.0131 C4H2NO+ 2 80.0131 -0.31 + 91.0417 C6H5N+ 2 91.0417 0.03 + 92.0495 C6H6N+ 2 92.0495 -0.18 + 96.0444 C5H6NO+ 2 96.0444 0.06 + 97.0162 H6N2O2P+ 2 97.0161 0.11 + 98.0003 H5NO3P+ 2 98.0002 1.58 + 103.0292 C6H3N2+ 2 103.0291 0.91 + 104.0368 C2H7N3P+ 2 104.0372 -4.12 + 121.0396 C6H5N2O+ 2 121.0396 -0.14 + 139.0501 C6H7N2O2+ 2 139.0502 -1.05 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 51.0229 2133793.8 80 + 52.0183 748009.6 28 + 56.0495 450555.5 17 + 64.0309 130371.9 4 + 65.0385 274829.1 10 + 66.0338 1115331.9 42 + 76.0183 1382166.8 52 + 78.0339 2547896.2 96 + 79.0056 9646742 365 + 80.0131 4641211 175 + 91.0417 26388766 999 + 92.0495 2326029.2 88 + 96.0444 428036.1 16 + 97.0162 7170662 271 + 98.0003 980971.7 37 + 103.0292 3238245.8 122 + 104.0368 522554.2 19 + 121.0396 12056437 456 + 139.0501 170713.8 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197906.txt b/Eawag/MSBNK-Eawag-EQ01197906.txt new file mode 100644 index 00000000000..f2aadac257f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197906.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ01197906 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.719 min +MS$FOCUSED_ION: BASE_PEAK 217.0485 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0485 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-029cfcb147d7f0ec6800 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.78 + 51.0229 C4H3+ 1 51.0229 -0.62 + 52.0182 C3H2N+ 1 52.0182 -0.49 + 56.0495 C3H6N+ 1 56.0495 -0.06 + 60.9951 H2N2P+ 1 60.995 0.77 + 63.9949 H3NOP+ 1 63.9947 2.93 + 64.0308 C5H4+ 2 64.0308 0.14 + 65.0387 C5H5+ 2 65.0386 1.96 + 66.0337 C4H4N+ 1 66.0338 -1.89 + 76.0181 C5H2N+ 2 76.0182 -0.83 + 77.0261 C5H3N+ 2 77.026 0.72 + 78.0339 C5H4N+ 2 78.0338 0.66 + 79.0056 H4N2OP+ 2 79.0056 -0.04 + 80.0131 C4H2NO+ 2 80.0131 -0.12 + 91.0416 C6H5N+ 2 91.0417 -0.05 + 92.0494 C6H6N+ 2 92.0495 -0.35 + 96.0445 C5H6NO+ 2 96.0444 1.41 + 97.0161 H6N2O2P+ 2 97.0161 0.03 + 98.0002 H5NO3P+ 2 98.0002 -0.05 + 103.0291 C6H3N2+ 2 103.0291 0.47 + 104.0367 C2H7N3P+ 2 104.0372 -4.56 + 121.0397 C6H5N2O+ 2 121.0396 0.62 + 122.0472 C6H6N2O+ 2 122.0475 -2.44 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 50.0151 147499.8 6 + 51.0229 4164330 180 + 52.0182 1729769.9 75 + 56.0495 403298.3 17 + 60.9951 363215.6 15 + 63.9949 231855.6 10 + 64.0308 513083.3 22 + 65.0387 628103.9 27 + 66.0337 1131971.2 49 + 76.0181 2205344.2 95 + 77.0261 383289.3 16 + 78.0339 2161190 93 + 79.0056 11191464 485 + 80.0131 4711315.5 204 + 91.0416 23019140 999 + 92.0494 2316243.2 100 + 96.0445 166220.2 7 + 97.0161 5167953.5 224 + 98.0002 1255151.4 54 + 103.0291 2216941 96 + 104.0367 503549.6 21 + 121.0397 3451441.8 149 + 122.0472 535376 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197907.txt b/Eawag/MSBNK-Eawag-EQ01197907.txt new file mode 100644 index 00000000000..ebd223c706c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197907.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ01197907 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.719 min +MS$FOCUSED_ION: BASE_PEAK 217.0485 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0485 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f96-9000000000-f9ade2722201f7db5b62 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.39 + 51.0229 C4H3+ 1 51.0229 -0.39 + 52.0181 C3H2N+ 1 52.0182 -0.56 + 54.0464 C4H6+ 2 54.0464 0.81 + 60.995 H2N2P+ 1 60.995 -0.74 + 63.023 C5H3+ 2 63.0229 0.92 + 63.9947 H3NOP+ 2 63.9947 0.07 + 64.0307 C5H4+ 1 64.0308 -0.22 + 65.026 C4H3N+ 2 65.026 0.48 + 65.0385 C5H5+ 1 65.0386 -1.32 + 66.0337 C4H4N+ 1 66.0338 -1.77 + 76.0182 C5H2N+ 2 76.0182 -0.03 + 77.0259 C5H3N+ 2 77.026 -0.67 + 78.0338 C5H4N+ 2 78.0338 0.17 + 79.0055 H4N2OP+ 2 79.0056 -0.42 + 79.9898 H3NO2P+ 1 79.9896 2.27 + 80.0131 C4H2NO+ 2 80.0131 0.08 + 91.0416 C6H5N+ 2 91.0417 -0.13 + 92.0495 C6H6N+ 2 92.0495 0.4 + 93.0576 C6H7N+ 2 93.0573 3.03 + 97.0161 H6N2O2P+ 2 97.0161 -0.68 + 98.0002 H5NO3P+ 2 98.0002 0.26 + 103.0291 C6H3N2+ 2 103.0291 0.17 + 104.037 C2H7N3P+ 2 104.0372 -1.7 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 50.0151 654997.8 63 + 51.0229 5023470.5 486 + 52.0181 3180212.8 307 + 54.0464 396527.2 38 + 60.995 1081827 104 + 63.023 642184 62 + 63.9947 1096617.5 106 + 64.0307 1562805.4 151 + 65.026 426681.2 41 + 65.0385 2133249.2 206 + 66.0337 755387.2 73 + 76.0182 2708963.5 262 + 77.0259 1433602.6 138 + 78.0338 868772.3 84 + 79.0055 8919379 863 + 79.9898 250074.5 24 + 80.0131 1517954.1 146 + 91.0416 10321007 999 + 92.0495 1759642.6 170 + 93.0576 470757.1 45 + 97.0161 3238520.8 313 + 98.0002 1605860 155 + 103.0291 535694.6 51 + 104.037 450789.3 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197908.txt b/Eawag/MSBNK-Eawag-EQ01197908.txt new file mode 100644 index 00000000000..24ec4491d5a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197908.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ01197908 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.719 min +MS$FOCUSED_ION: BASE_PEAK 217.0485 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0485 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0h00-9000000000-9cec3847ea1a45e25ea0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.22 + 51.0229 C4H3+ 1 51.0229 -0.47 + 52.0181 C3H2N+ 1 52.0182 -0.63 + 53.0022 C3HO+ 1 53.0022 0.06 + 54.0465 C4H6+ 2 54.0464 1.94 + 60.995 H2N2P+ 1 60.995 -0.11 + 63.0229 C5H3+ 1 63.0229 -0.11 + 63.9947 H3NOP+ 1 63.9947 0.36 + 64.0308 C5H4+ 2 64.0308 0.74 + 64.9787 H2O2P+ 1 64.9787 -0.37 + 65.026 C4H3N+ 2 65.026 0.13 + 65.0385 C5H5+ 1 65.0386 -0.97 + 66.0339 C4H4N+ 2 66.0338 1.58 + 66.0463 C5H6+ 1 66.0464 -2.28 + 75.0104 C5HN+ 2 75.0104 0.53 + 76.0182 C5H2N+ 2 76.0182 0.37 + 77.026 C5H3N+ 2 77.026 -0.07 + 78.0338 C5H4N+ 2 78.0338 -0.51 + 79.0055 H4N2OP+ 2 79.0056 -0.42 + 79.9896 H3NO2P+ 2 79.9896 -0.11 + 80.0494 C5H6N+ 2 80.0495 -0.7 + 91.0416 C6H5N+ 2 91.0417 -0.22 + 92.0494 C6H6N+ 2 92.0495 -1.34 + 93.0575 C6H7N+ 2 93.0573 1.89 + 97.0162 H6N2O2P+ 2 97.0161 0.27 + 98.0001 H5NO3P+ 2 98.0002 -0.91 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 50.0151 1230863.8 206 + 51.0229 4486548.5 752 + 52.0181 3771254 632 + 53.0022 136082 22 + 54.0465 381744.4 64 + 60.995 2159170 362 + 63.0229 2067670.4 346 + 63.9947 2191952.5 367 + 64.0308 2217899.2 371 + 64.9787 359680.2 60 + 65.026 874684.3 146 + 65.0385 2608931.8 437 + 66.0339 225172.4 37 + 66.0463 560451.4 93 + 75.0104 288650.9 48 + 76.0182 2760007.2 462 + 77.026 1244727.5 208 + 78.0338 359669.4 60 + 79.0055 5958052.5 999 + 79.9896 262527.4 44 + 80.0494 444748.4 74 + 91.0416 3259485.2 546 + 92.0494 778320 130 + 93.0575 497847.9 83 + 97.0162 1887987.8 316 + 98.0001 1512131.1 253 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197909.txt b/Eawag/MSBNK-Eawag-EQ01197909.txt new file mode 100644 index 00000000000..691d88cb944 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197909.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ01197909 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-242 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.719 min +MS$FOCUSED_ION: BASE_PEAK 217.0485 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0485 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0w29-9000000000-269adbd86e24aa6f108e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.37 + 51.0229 C4H3+ 1 51.0229 -0.47 + 52.0182 C3H2N+ 1 52.0182 0.03 + 53.0021 C3HO+ 1 53.0022 -0.88 + 54.0464 C4H6+ 1 54.0464 0.24 + 60.995 H2N2P+ 1 60.995 0.01 + 63.0229 C5H3+ 2 63.0229 0.01 + 63.9947 H3NOP+ 1 63.9947 0.19 + 64.0308 C5H4+ 2 64.0308 0.14 + 64.9785 H2O2P+ 1 64.9787 -2.6 + 65.026 C4H3N+ 1 65.026 -0.22 + 65.0386 C5H5+ 2 65.0386 0.32 + 66.0464 C5H6+ 1 66.0464 -0.43 + 75.0105 C5HN+ 2 75.0104 1.75 + 76.0182 C5H2N+ 2 76.0182 0.07 + 77.0259 C5H3N+ 1 77.026 -1.36 + 78.0337 C5H4N+ 1 78.0338 -2.18 + 79.0055 H4N2OP+ 2 79.0056 -0.33 + 80.0495 C5H6N+ 2 80.0495 0.35 + 92.0493 C6H6N+ 1 92.0495 -2.34 + 93.0576 C6H7N+ 2 93.0573 2.87 + 97.0163 H6N2O2P+ 2 97.0161 1.6 + 98.0004 H5NO3P+ 1 98.0002 2.83 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 50.0151 2159240.2 510 + 51.0229 3367868.5 795 + 52.0182 4228383.5 999 + 53.0021 215827.2 50 + 54.0464 221394.4 52 + 60.995 2152944.2 508 + 63.0229 2926296 691 + 63.9947 2506921.2 592 + 64.0308 1224226.1 289 + 64.9785 573726.6 135 + 65.026 691892.2 163 + 65.0386 2450446 578 + 66.0464 658218.9 155 + 75.0105 538531.9 127 + 76.0182 2434830.2 575 + 77.0259 663889.5 156 + 78.0337 214328.4 50 + 79.0055 1694630 400 + 80.0495 518492.8 122 + 92.0493 388780.4 91 + 93.0576 149724.2 35 + 97.0163 937322.3 221 + 98.0004 892774.1 210 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197951.txt b/Eawag/MSBNK-Eawag-EQ01197951.txt new file mode 100644 index 00000000000..fb482c56e45 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197951.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01197951 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.730 min +MS$FOCUSED_ION: BASE_PEAK 215.0338 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-016r-5090000000-a9edf20db5ea6f9a5ba9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.991 H2N2OP- 1 76.991 -0.46 + 137.0357 C6H5N2O2- 2 137.0357 0.56 + 215.034 C6H8N4O3P- 1 215.034 0 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 76.991 33212022 659 + 137.0357 2946663.8 58 + 215.034 50300588 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197952.txt b/Eawag/MSBNK-Eawag-EQ01197952.txt new file mode 100644 index 00000000000..0bf899ae748 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197952.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01197952 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.730 min +MS$FOCUSED_ION: BASE_PEAK 215.0338 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9100000000-ffec4ccc7194c86bbfc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.991 H2N2OP- 1 76.991 -0.56 + 137.0356 C6H5N2O2- 2 137.0357 -0.33 + 215.0338 C6H8N4O3P- 1 215.034 -0.64 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 76.991 64206728 999 + 137.0356 13280539 206 + 215.0338 6013800.5 93 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197953.txt b/Eawag/MSBNK-Eawag-EQ01197953.txt new file mode 100644 index 00000000000..dc48b8bcc87 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197953.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01197953 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.730 min +MS$FOCUSED_ION: BASE_PEAK 215.0338 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9300000000-4485983c36b4b87a5058 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.991 H2N2OP- 1 76.991 -0.56 + 107.0377 C6H5NO- 2 107.0377 0.08 + 137.0356 C6H5N2O2- 2 137.0357 -0.44 + 215.034 C6H8N4O3P- 1 215.034 0.28 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 76.991 55468132 999 + 107.0377 370947.4 6 + 137.0356 20279578 365 + 215.034 177119.2 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197954.txt b/Eawag/MSBNK-Eawag-EQ01197954.txt new file mode 100644 index 00000000000..a728ce0075d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197954.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01197954 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.730 min +MS$FOCUSED_ION: BASE_PEAK 215.0338 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9400000000-0c6709855bad9fc16259 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 0.6 + 60.9725 NOP- 1 60.9723 2.73 + 76.991 H2N2OP- 1 76.991 -0.75 + 78.959 O3P- 1 78.9591 -1.27 + 107.0376 C6H5NO- 2 107.0377 -0.42 + 137.0356 C6H5N2O2- 2 137.0357 -0.44 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 50.0037 216172.8 3 + 60.9725 218969.8 3 + 76.991 55694992 999 + 78.959 201908 3 + 107.0376 2399499 43 + 137.0356 22780488 408 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197955.txt b/Eawag/MSBNK-Eawag-EQ01197955.txt new file mode 100644 index 00000000000..4e73367f784 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197955.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01197955 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.730 min +MS$FOCUSED_ION: BASE_PEAK 215.0338 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9300000000-a12b547893e34f50566a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -1.3 + 60.9722 NOP- 1 60.9723 -1.21 + 76.991 H2N2OP- 1 76.991 -0.66 + 78.9589 O3P- 1 78.9591 -1.75 + 90.0349 C6H4N- 2 90.0349 -0.53 + 91.0302 C5H3N2- 2 91.0302 0.38 + 107.0376 C6H5NO- 2 107.0377 -0.92 + 137.0356 C6H5N2O2- 2 137.0357 -0.22 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 50.0036 358740.8 7 + 60.9722 686092.2 13 + 76.991 50776672 999 + 78.9589 225443.6 4 + 90.0349 147067.4 2 + 91.0302 446285.3 8 + 107.0376 4098380.2 80 + 137.0356 13812122 271 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197956.txt b/Eawag/MSBNK-Eawag-EQ01197956.txt new file mode 100644 index 00000000000..b2e87ac8436 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197956.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01197956 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.730 min +MS$FOCUSED_ION: BASE_PEAK 215.0338 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9100000000-2789db842e6c101983fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.16 + 60.9723 NOP- 1 60.9723 -0.53 + 62.9643 O2P- 1 62.9641 2.27 + 76.991 H2N2OP- 1 76.991 -0.66 + 78.9589 O3P- 1 78.9591 -2.52 + 90.0347 C6H4N- 1 90.0349 -2.65 + 91.0302 C5H3N2- 2 91.0302 0.13 + 107.0376 C6H5NO- 2 107.0377 -0.49 + 137.0356 C6H5N2O2- 2 137.0357 -0.55 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 50.0036 624995.8 14 + 60.9723 1485278.8 33 + 62.9643 264542.4 6 + 76.991 43898264 999 + 78.9589 344719.1 7 + 90.0347 398982.3 9 + 91.0302 374895.1 8 + 107.0376 3376102.5 76 + 137.0356 5328254 121 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197957.txt b/Eawag/MSBNK-Eawag-EQ01197957.txt new file mode 100644 index 00000000000..1fec7f49daf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197957.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01197957 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.730 min +MS$FOCUSED_ION: BASE_PEAK 215.0338 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9000000000-9a65ce0fd7021e503cfa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -1.3 + 60.9723 NOP- 1 60.9723 -0.46 + 62.9642 O2P- 1 62.9641 1.24 + 76.991 H2N2OP- 1 76.991 -0.85 + 77.975 HNO2P- 1 77.975 -0.92 + 78.959 O3P- 1 78.9591 -1.17 + 90.0351 C6H4N- 2 90.0349 1.59 + 91.0302 C5H3N2- 2 91.0302 0.54 + 107.0373 C6H5NO- 1 107.0377 -3.7 + 137.0354 C6H5N2O2- 2 137.0357 -2 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 50.0036 633027.6 23 + 60.9723 5351209 200 + 62.9642 726451.3 27 + 76.991 26643692 999 + 77.975 218712.1 8 + 78.959 328619.2 12 + 90.0351 538692.1 20 + 91.0302 121477.2 4 + 107.0373 799442.5 29 + 137.0354 289726.9 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197958.txt b/Eawag/MSBNK-Eawag-EQ01197958.txt new file mode 100644 index 00000000000..d709855a02e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197958.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01197958 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.730 min +MS$FOCUSED_ION: BASE_PEAK 215.0338 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01t9-9000000000-f8518409a49d9af94815 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -2.3 + 60.9723 NOP- 1 60.9723 -0.71 + 61.9801 HNOP- 1 61.9801 -1.03 + 62.9641 O2P- 1 62.9641 -0.88 + 76.991 H2N2OP- 1 76.991 -0.85 + 77.9748 HNO2P- 1 77.975 -3.17 + 78.9589 O3P- 1 78.9591 -1.65 + 88.0192 C6H2N- 2 88.0193 -1.3 + 90.035 C6H4N- 2 90.0349 1.08 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 50.0035 626542.6 39 + 60.9723 11777159 750 + 61.9801 250861 15 + 62.9641 1477748.4 94 + 76.991 15681604 999 + 77.9748 200883.5 12 + 78.9589 405499.9 25 + 88.0192 257704 16 + 90.035 518605 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ01197959.txt b/Eawag/MSBNK-Eawag-EQ01197959.txt new file mode 100644 index 00000000000..732b9f5fdd2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01197959.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01197959 +RECORD_TITLE: _2-Nitrophenyl_-Phosphoric_Triamide; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11979 +CH$NAME: _2-Nitrophenyl_-Phosphoric_Triamide +CH$NAME: N-(2-Nitrophenyl)phosphoric triamide +CH$NAME: N-diaminophosphoryl-2-nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H9N4O3P +CH$EXACT_MASS: 216.041226778 +CH$SMILES: C1=CC=C(C(=C1)NP(=O)(N)N)[N+](=O)[O-] +CH$IUPAC: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13) +CH$LINK: PUBCHEM CID:11672960 +CH$LINK: INCHIKEY GDPVISFVPDYFPN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-240 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.730 min +MS$FOCUSED_ION: BASE_PEAK 215.0338 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-8c3b90fa9396696a16ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -1.84 + 60.9722 NOP- 1 60.9723 -0.84 + 61.98 HNOP- 1 61.9801 -1.34 + 62.9641 O2P- 1 62.9641 -1 + 76.9909 H2N2OP- 1 76.991 -0.95 + 77.9748 HNO2P- 1 77.975 -3.66 + 78.959 O3P- 1 78.9591 -0.69 + 88.0193 C6H2N- 2 88.0193 0.52 + 90.0348 C6H4N- 1 90.0349 -1.63 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 50.0035 519779.6 36 + 60.9722 14218734 999 + 61.98 396252.2 27 + 62.9641 2197578.5 154 + 76.9909 7057119.5 495 + 77.9748 261296.6 18 + 78.959 508862.6 35 + 88.0193 305355.8 21 + 90.0348 324482.5 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198001.txt b/Eawag/MSBNK-Eawag-EQ01198001.txt new file mode 100644 index 00000000000..547b0090ffd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198001.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01198001 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.921 min +MS$FOCUSED_ION: BASE_PEAK 208.0213 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0216 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0090000000-e5d565586579b5ea7abd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 208.0214 C7H5F3NO3+ 1 208.0216 -1.02 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 208.0214 193631872 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198002.txt b/Eawag/MSBNK-Eawag-EQ01198002.txt new file mode 100644 index 00000000000..379daca5f6f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198002.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01198002 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.921 min +MS$FOCUSED_ION: BASE_PEAK 208.0213 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0216 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0090000000-fb701340ede2cbe51748 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 164.0317 C6H5F3NO+ 1 164.0318 -0.61 + 208.0214 C7H5F3NO3+ 1 208.0216 -0.87 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 164.0317 1295535 6 + 208.0214 201412592 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198003.txt b/Eawag/MSBNK-Eawag-EQ01198003.txt new file mode 100644 index 00000000000..853b461a71a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198003.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01198003 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.921 min +MS$FOCUSED_ION: BASE_PEAK 208.0213 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0216 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0190000000-14a9b824b629cdb9b57a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.021 C6H3F3N+ 1 146.0212 -1.34 + 160.0205 C6H4F2NO2+ 1 160.0205 0.47 + 162.0159 C6H3F3NO+ 1 162.0161 -1.31 + 164.0316 C6H5F3NO+ 1 164.0318 -0.8 + 170.0043 C7H2F2NO2+ 1 170.0048 -2.74 + 180.027 C6H5F3NO2+ 1 180.0267 1.92 + 190.0103 C7H3F3NO2+ 1 190.011 -3.67 + 190.9945 C7H2F3O3+ 1 190.9951 -2.89 + 208.0215 C7H5F3NO3+ 1 208.0216 -0.65 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 146.021 1283594.8 7 + 160.0205 1733456 9 + 162.0159 1409820.2 8 + 164.0316 20129944 115 + 170.0043 543475.7 3 + 180.027 2949917 16 + 190.0103 2319092.5 13 + 190.9945 966931.4 5 + 208.0215 174179952 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198004.txt b/Eawag/MSBNK-Eawag-EQ01198004.txt new file mode 100644 index 00000000000..d4dc0feafdb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198004.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01198004 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.921 min +MS$FOCUSED_ION: BASE_PEAK 208.0213 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0216 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0bt9-0970000000-c4e1355234c7ddd09f65 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0131 C6H2NO+ 1 104.0131 -0.05 + 116.0303 C5H4F2N+ 1 116.0306 -2.55 + 124.019 C6H3FNO+ 1 124.0193 -2.29 + 126.015 C6H2F2N+ 1 126.015 0.42 + 134.0211 C5H3F3N+ 1 134.0212 -0.79 + 140.0147 C6H3FNO2+ 2 140.0142 3.35 + 144.0254 C6H4F2NO+ 1 144.0255 -1.16 + 146.0211 C6H3F3N+ 1 146.0212 -0.5 + 160.0203 C6H4F2NO2+ 1 160.0205 -1.15 + 162.0159 C6H3F3NO+ 1 162.0161 -1.41 + 162.9995 C6H2F3O2+ 1 163.0001 -3.69 + 164.0317 C6H5F3NO+ 1 164.0318 -0.71 + 170.0041 C7H2F2NO2+ 1 170.0048 -4.17 + 180.0265 C6H5F3NO2+ 1 180.0267 -0.96 + 188.0148 C7H4F2NO3+ 1 188.0154 -3.25 + 190.0112 C7H3F3NO2+ 1 190.011 1.06 + 190.995 C7H2F3O3+ 1 190.9951 -0.33 + 208.0215 C7H5F3NO3+ 1 208.0216 -0.58 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 104.0131 1336505.2 16 + 116.0303 1984621.8 25 + 124.019 1178968.8 14 + 126.015 1525862.6 19 + 134.0211 2589671.8 32 + 140.0147 354788 4 + 144.0254 895655.1 11 + 146.0211 10841949 137 + 160.0203 7043103.5 89 + 162.0159 4488519 56 + 162.9995 1034261.9 13 + 164.0317 42800540 541 + 170.0041 2103477 26 + 180.0265 7035490.5 89 + 188.0148 430160.5 5 + 190.0112 2279332 28 + 190.995 1669001.9 21 + 208.0215 78959688 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198005.txt b/Eawag/MSBNK-Eawag-EQ01198005.txt new file mode 100644 index 00000000000..c2e3fccef46 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198005.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ01198005 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.921 min +MS$FOCUSED_ION: BASE_PEAK 208.0213 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0216 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0910000000-12f1ffbbecfbca3d70ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.004 C3HF2+ 1 75.0041 -0.64 + 99.0041 C5HF2+ 1 99.0041 0.5 + 102.999 C4HF2O+ 1 102.999 0.34 + 104.0131 C6H2NO+ 1 104.0131 0.17 + 107.0104 C4H2F3+ 1 107.0103 0.87 + 114.0151 C5H2F2N+ 1 114.015 0.72 + 114.0348 C5H5FNO+ 1 114.035 -1.33 + 116.0308 C5H4F2N+ 1 116.0306 1.39 + 119.0104 C5H2F3+ 1 119.0103 0.97 + 124.0193 C6H3FNO+ 1 124.0193 -0.44 + 126.0149 C6H2F2N+ 1 126.015 -0.43 + 134.0211 C5H3F3N+ 1 134.0212 -0.57 + 140.0143 C6H3FNO2+ 1 140.0142 0.52 + 142.01 C6H2F2NO+ 1 142.0099 0.41 + 142.0292 C6H5FNO2+ 1 142.0299 -4.51 + 144.0256 C6H4F2NO+ 1 144.0255 0.43 + 146.0211 C6H3F3N+ 1 146.0212 -0.71 + 160.0204 C6H4F2NO2+ 1 160.0205 -0.48 + 162.0161 C6H3F3NO+ 1 162.0161 -0.28 + 163 C6H2F3O2+ 1 163.0001 -0.88 + 164.0317 C6H5F3NO+ 1 164.0318 -0.61 + 170.005 C7H2F2NO2+ 1 170.0048 1.39 + 180.0265 C6H5F3NO2+ 1 180.0267 -0.79 + 188.0152 C7H4F2NO3+ 1 188.0154 -0.97 + 190.0113 C7H3F3NO2+ 1 190.011 1.63 + 208.0216 C7H5F3NO3+ 1 208.0216 -0.21 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 75.004 1749439.2 42 + 99.0041 499151.8 12 + 102.999 1129151.1 27 + 104.0131 7051414 171 + 107.0104 1119952.2 27 + 114.0151 870684.2 21 + 114.0348 849527.4 20 + 116.0308 3630766 88 + 119.0104 314178.3 7 + 124.0193 4998738.5 121 + 126.0149 6858790.5 167 + 134.0211 7310679.5 178 + 140.0143 934418.9 22 + 142.01 784570.4 19 + 142.0292 332230.4 8 + 144.0256 2245147.5 54 + 146.0211 21207842 516 + 160.0204 5928657 144 + 162.0161 7703634 187 + 163 1193353.2 29 + 164.0317 40995148 999 + 170.005 2830783.8 68 + 180.0265 6975435.5 169 + 188.0152 400644.8 9 + 190.0113 1056954 25 + 208.0216 22731156 553 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198006.txt b/Eawag/MSBNK-Eawag-EQ01198006.txt new file mode 100644 index 00000000000..e4ca17a1757 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198006.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ01198006 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.921 min +MS$FOCUSED_ION: BASE_PEAK 208.0213 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0216 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03fs-1900000000-e485bdc2cbc1c9bd3aea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0134 C3H2F+ 1 57.0135 -1.54 + 64.0182 C4H2N+ 1 64.0182 -0.29 + 75.004 C3HF2+ 1 75.0041 -0.95 + 76.0182 C5H2N+ 1 76.0182 0.17 + 89.0198 C4H3F2+ 1 89.0197 1.2 + 94.0289 C5H4NO+ 1 94.0287 1.57 + 96.0243 C5H3FN+ 1 96.0244 -1.32 + 99.0039 C5HF2+ 1 99.0041 -2.19 + 102.9988 C4HF2O+ 1 102.999 -2.4 + 104.013 C6H2NO+ 1 104.0131 -0.56 + 107.0102 C4H2F3+ 1 107.0103 -0.92 + 114.0149 C5H2F2N+ 1 114.015 -0.48 + 114.0345 C5H5FNO+ 1 114.035 -4.47 + 114.9993 C5HF2O+ 1 114.999 2.44 + 116.0306 C5H4F2N+ 1 116.0306 -0.58 + 119.0104 C5H2F3+ 1 119.0103 0.52 + 124.0191 C6H3FNO+ 1 124.0193 -2.1 + 126.0149 C6H2F2N+ 1 126.015 -1.04 + 134.0211 C5H3F3N+ 1 134.0212 -1.02 + 140.014 C6H3FNO2+ 1 140.0142 -1.88 + 142.0098 C6H2F2NO+ 1 142.0099 -0.88 + 142.0301 C6H5FNO2+ 1 142.0299 1.4 + 144.0255 C6H4F2NO+ 1 144.0255 -0.52 + 146.0211 C6H3F3N+ 1 146.0212 -0.81 + 160.0204 C6H4F2NO2+ 1 160.0205 -0.39 + 162.0159 C6H3F3NO+ 1 162.0161 -1.22 + 162.9998 C6H2F3O2+ 1 163.0001 -1.91 + 164.0317 C6H5F3NO+ 1 164.0318 -0.71 + 170.0045 C7H2F2NO2+ 1 170.0048 -1.75 + 180.0265 C6H5F3NO2+ 1 180.0267 -1.05 + 208.0212 C7H5F3NO3+ 1 208.0216 -1.75 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 57.0134 834107.1 35 + 64.0182 976142.9 41 + 75.004 10142483 431 + 76.0182 618392.9 26 + 89.0198 445864.4 18 + 94.0289 422133.4 17 + 96.0243 602196.5 25 + 99.0039 1730569.2 73 + 102.9988 2369878.2 100 + 104.013 12980084 552 + 107.0102 2876036.8 122 + 114.0149 1567339.2 66 + 114.0345 1468668.8 62 + 114.9993 246341.8 10 + 116.0306 3651303.8 155 + 119.0104 1498059.4 63 + 124.0191 7213154.5 306 + 126.0149 12807885 544 + 134.0211 11506589 489 + 140.014 866158.1 36 + 142.0098 1088269 46 + 142.0301 595797.4 25 + 144.0255 2299736 97 + 146.0211 18651576 793 + 160.0204 1979274.5 84 + 162.0159 8195434.5 348 + 162.9998 1032933.6 43 + 164.0317 23478912 999 + 170.0045 1237203.2 52 + 180.0265 2945124.5 125 + 208.0212 3695025 157 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198007.txt b/Eawag/MSBNK-Eawag-EQ01198007.txt new file mode 100644 index 00000000000..2a9eadb2dfd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198007.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Eawag-EQ01198007 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.921 min +MS$FOCUSED_ION: BASE_PEAK 208.0213 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0216 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9700000000-df7305063a9a6936ba2f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.004 CHF2+ 1 51.0041 -0.71 + 53.0022 C3HO+ 1 53.0022 0.41 + 57.0135 C3H2F+ 1 57.0135 -0.81 + 64.0181 C4H2N+ 1 64.0182 -0.77 + 68.9945 CF3+ 1 68.9947 -2.6 + 75.004 C3HF2+ 1 75.0041 -0.85 + 76.0181 C5H2N+ 1 76.0182 -1.23 + 77.0198 C3H3F2+ 1 77.0197 0.57 + 89.0195 C4H3F2+ 1 89.0197 -2.74 + 96.0244 C5H3FN+ 1 96.0244 -0.28 + 99.004 C5HF2+ 1 99.0041 -0.58 + 99.9991 C4F2N+ 1 99.9993 -2.35 + 102.999 C4HF2O+ 1 102.999 0.42 + 104.013 C6H2NO+ 1 104.0131 -0.49 + 107.0104 C4H2F3+ 1 107.0103 1.29 + 114.0149 C5H2F2N+ 1 114.015 -0.35 + 114.0351 C5H5FNO+ 1 114.035 1.28 + 114.9993 C5HF2O+ 1 114.999 2.57 + 116.0303 C5H4F2N+ 1 116.0306 -2.62 + 119.0102 C5H2F3+ 1 119.0103 -0.57 + 124.0194 C6H3FNO+ 1 124.0193 0.48 + 126.0149 C6H2F2N+ 1 126.015 -0.61 + 132.0249 C5H4F2NO+ 1 132.0255 -4.73 + 134.0211 C5H3F3N+ 1 134.0212 -0.68 + 135.0051 C5H2F3O+ 1 135.0052 -1.3 + 144.0255 C6H4F2NO+ 1 144.0255 -0.31 + 146.0211 C6H3F3N+ 1 146.0212 -1.02 + 162.0163 C6H3F3NO+ 1 162.0161 0.95 + 164.0318 C6H5F3NO+ 1 164.0318 0.04 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 51.004 2030496.9 55 + 53.0022 789396.1 21 + 57.0135 3701135 101 + 64.0181 3690725 101 + 68.9945 7163922 196 + 75.004 36386652 999 + 76.0181 3414696 93 + 77.0198 603345.8 16 + 89.0195 427493 11 + 96.0244 919571.8 25 + 99.004 5276084.5 144 + 99.9991 1490515.5 40 + 102.999 1062865.4 29 + 104.013 7453232 204 + 107.0104 4133964 113 + 114.0149 1964986.4 53 + 114.0351 1073384 29 + 114.9993 421265.8 11 + 116.0303 1563646.6 42 + 119.0102 1860646 51 + 124.0194 3304309.8 90 + 126.0149 10864881 298 + 132.0249 1191910 32 + 134.0211 5746327.5 157 + 135.0051 365362.7 10 + 144.0255 866144.2 23 + 146.0211 4883009 134 + 162.0163 1513709 41 + 164.0318 3060793.2 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198008.txt b/Eawag/MSBNK-Eawag-EQ01198008.txt new file mode 100644 index 00000000000..26e02c356e0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198008.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ01198008 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.921 min +MS$FOCUSED_ION: BASE_PEAK 208.0213 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0216 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9000000000-ee72e60f1dac1db33a9b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.13 + 51.004 CHF2+ 1 51.0041 -2.28 + 53.0021 C3HO+ 1 53.0022 -1.82 + 57.0135 C3H2F+ 1 57.0135 -0.74 + 64.0181 C4H2N+ 1 64.0182 -0.89 + 65.0261 C4H3N+ 1 65.026 1.07 + 68.9946 CF3+ 1 68.9947 -1.27 + 70.0086 C3HFN+ 1 70.0088 -2.12 + 75.004 C3HF2+ 1 75.0041 -0.64 + 76.0181 C5H2N+ 1 76.0182 -0.93 + 77.0258 C5H3N+ 1 77.026 -2.45 + 89.0198 C4H3F2+ 1 89.0197 1.03 + 92.9946 C3F3+ 1 92.9947 -0.55 + 94.0085 C5HFN+ 1 94.0088 -2.84 + 95.0101 C3H2F3+ 1 95.0103 -2.51 + 96.0242 C5H3FN+ 1 96.0244 -2.03 + 99.004 C5HF2+ 1 99.0041 -0.73 + 99.9993 C4F2N+ 1 99.9993 -0.22 + 104.0134 C6H2NO+ 1 104.0131 3.03 + 107.0104 C4H2F3+ 1 107.0103 0.79 + 114.0151 C5H2F2N+ 1 114.015 0.86 + 114.0352 C5H5FNO+ 1 114.035 1.95 + 119.0102 C5H2F3+ 1 119.0103 -1.33 + 126.015 C6H2F2N+ 1 126.015 -0.01 + 132.0257 C5H4F2NO+ 1 132.0255 1.39 + 134.0216 C5H3F3N+ 1 134.0212 3.08 + 146.0207 C6H3F3N+ 1 146.0212 -3.63 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 50.0152 611319.8 13 + 51.004 4478087.5 97 + 53.0021 767155.9 16 + 57.0135 8011856 174 + 64.0181 4324172.5 94 + 65.0261 954029.1 20 + 68.9946 14696405 320 + 70.0086 729178.4 15 + 75.004 45767544 999 + 76.0181 9458608 206 + 77.0258 353286.2 7 + 89.0198 600848.9 13 + 92.9946 758069.2 16 + 94.0085 674340.2 14 + 95.0101 396271.1 8 + 96.0242 962230.9 21 + 99.004 4644071.5 101 + 99.9993 1519273.4 33 + 104.0134 1742386.6 38 + 107.0104 1964585.5 42 + 114.0151 504768.7 11 + 114.0352 494254.3 10 + 119.0102 979791.9 21 + 126.015 3228943.2 70 + 132.0257 305426.6 6 + 134.0216 1183140.4 25 + 146.0207 343369.2 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198009.txt b/Eawag/MSBNK-Eawag-EQ01198009.txt new file mode 100644 index 00000000000..2c87eeef878 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198009.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01198009 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.921 min +MS$FOCUSED_ION: BASE_PEAK 208.0213 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0216 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9000000000-0ae06d145f96b2dfd277 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.39 + 51.004 CHF2+ 1 51.0041 -1.31 + 51.023 C4H3+ 1 51.0229 0.88 + 53.0022 C3HO+ 1 53.0022 0.13 + 57.0134 C3H2F+ 1 57.0135 -1.14 + 64.0181 C4H2N+ 1 64.0182 -1.13 + 65.0259 C4H3N+ 1 65.026 -1.63 + 68.9946 CF3+ 1 68.9947 -1.38 + 70.0086 C3HFN+ 1 70.0088 -1.69 + 75.004 C3HF2+ 1 75.0041 -0.44 + 76.0181 C5H2N+ 1 76.0182 -0.73 + 77.0259 C5H3N+ 1 77.026 -1.86 + 92.9946 C3F3+ 1 92.9947 -0.14 + 94.0086 C5HFN+ 1 94.0088 -1.13 + 99.0037 C5HF2+ 1 99.0041 -3.43 + 99.9996 C4F2N+ 1 99.9993 2.99 + 126.0152 C6H2F2N+ 1 126.015 1.63 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 50.0151 1743634 50 + 51.004 3977427 114 + 51.023 665847 19 + 53.0022 697709.8 20 + 57.0134 8718830 251 + 64.0181 3793191.2 109 + 65.0259 706668.7 20 + 68.9946 14597943 421 + 70.0086 1178290.9 34 + 75.004 34586916 999 + 76.0181 11948509 345 + 77.0259 341636.8 9 + 92.9946 1103933.1 31 + 94.0086 571338.8 16 + 99.0037 2421144 69 + 99.9996 1218620.9 35 + 126.0152 431552.2 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198051.txt b/Eawag/MSBNK-Eawag-EQ01198051.txt new file mode 100644 index 00000000000..1a80e1b6d5a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198051.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01198051 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-231 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.910 min +MS$FOCUSED_ION: BASE_PEAK 206.0069 +MS$FOCUSED_ION: PRECURSOR_M/Z 206.0071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0190000000-c5e374efe3d7d1f26ded +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.0173 C6H3F3NO- 1 162.0172 0.31 + 206.0071 C7H3F3NO3- 1 206.0071 0.15 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 162.0173 42137728 163 + 206.0071 258041152 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198052.txt b/Eawag/MSBNK-Eawag-EQ01198052.txt new file mode 100644 index 00000000000..39840bd8ceb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198052.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01198052 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-231 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.910 min +MS$FOCUSED_ION: BASE_PEAK 206.0069 +MS$FOCUSED_ION: PRECURSOR_M/Z 206.0071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08fr-0950000000-82043723758506c74d94 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.0172 C6H3F3NO- 1 162.0172 -0.07 + 206.0071 C7H3F3NO3- 1 206.0071 0 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 162.0172 189380720 999 + 206.0071 114893120 606 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198053.txt b/Eawag/MSBNK-Eawag-EQ01198053.txt new file mode 100644 index 00000000000..bc4fb13eceb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198053.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01198053 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-231 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.910 min +MS$FOCUSED_ION: BASE_PEAK 206.0069 +MS$FOCUSED_ION: PRECURSOR_M/Z 206.0071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-291c03d93ab492b407af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.0172 C6H3F3NO- 1 162.0172 0.12 + 206.007 C7H3F3NO3- 1 206.0071 -0.22 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 162.0172 246863872 999 + 206.007 18475300 74 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198054.txt b/Eawag/MSBNK-Eawag-EQ01198054.txt new file mode 100644 index 00000000000..1ce24fdf9cb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198054.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01198054 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-231 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.910 min +MS$FOCUSED_ION: BASE_PEAK 206.0069 +MS$FOCUSED_ION: PRECURSOR_M/Z 206.0071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-cefe367ae49970111d8a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0193 C4H2N- 1 64.0193 0.75 + 68.9959 CF3- 1 68.9958 1.64 + 74.0037 C5N- 1 74.0036 1.36 + 87.005 C4HF2- 1 87.0052 -1.75 + 92.014 C5H2NO- 1 92.0142 -2.11 + 94.0099 C5HFN- 1 94.0099 0.56 + 94.9939 C5FO- 1 94.9939 0.87 + 122.005 C6HFNO- 1 122.0048 1.68 + 138.9836 C6FO3- 1 138.9837 -0.9 + 142.0106 C6H2F2NO- 1 142.011 -2.83 + 162.0172 C6H3F3NO- 1 162.0172 -0.07 + 206.0073 C7H3F3NO3- 1 206.0071 1.03 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 64.0193 846366.2 3 + 68.9959 939415.4 4 + 74.0037 1800202.6 8 + 87.005 708699.6 3 + 92.014 427353.9 1 + 94.0099 735511.2 3 + 94.9939 1129421.8 5 + 122.005 2185994.2 9 + 138.9836 1171390.8 5 + 142.0106 1860208.8 8 + 162.0172 221537696 999 + 206.0073 1222300.2 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198055.txt b/Eawag/MSBNK-Eawag-EQ01198055.txt new file mode 100644 index 00000000000..a3c29951512 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198055.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01198055 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-231 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.910 min +MS$FOCUSED_ION: BASE_PEAK 206.0069 +MS$FOCUSED_ION: PRECURSOR_M/Z 206.0071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-1900000000-fa444d14d41bfe00dc00 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0193 C4H2N- 1 64.0193 0.87 + 68.9957 CF3- 1 68.9958 -0.35 + 74.0036 C5N- 1 74.0036 -0.49 + 87.0052 C4HF2- 1 87.0052 -0.08 + 92.0142 C5H2NO- 1 92.0142 0.21 + 92.9956 C3F3- 1 92.9958 -1.23 + 94.0098 C5HFN- 1 94.0099 -0.09 + 94.9937 C5FO- 1 94.9939 -1.78 + 110.9889 C5FO2- 1 110.9888 1.49 + 114.0158 C5H2F2N- 1 114.0161 -2.78 + 115.0004 C5HF2O- 1 115.0001 2.54 + 122.0046 C6HFNO- 1 122.0048 -1.76 + 134.0219 C5H3F3N- 1 134.0223 -2.76 + 135.0062 C5H2F3O- 1 135.0063 -0.88 + 138.984 C6FO3- 1 138.9837 2.5 + 142.0109 C6H2F2NO- 1 142.011 -0.47 + 162.0171 C6H3F3NO- 1 162.0172 -0.45 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 64.0193 2180897.2 15 + 68.9957 7135038 51 + 74.0036 5892299.5 42 + 87.0052 2620926.8 18 + 92.0142 1740480.8 12 + 92.9956 1201232.9 8 + 94.0098 1595086.4 11 + 94.9937 4055649.5 29 + 110.9889 768778.1 5 + 114.0158 1015074.9 7 + 115.0004 410777.2 2 + 122.0046 4662685 33 + 134.0219 2567899.8 18 + 135.0062 854389.3 6 + 138.984 554140.2 3 + 142.0109 4001464.8 28 + 162.0171 139678864 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198056.txt b/Eawag/MSBNK-Eawag-EQ01198056.txt new file mode 100644 index 00000000000..aeb29cf741f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198056.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01198056 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-231 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.910 min +MS$FOCUSED_ION: BASE_PEAK 206.0069 +MS$FOCUSED_ION: PRECURSOR_M/Z 206.0071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-5900000000-e47cd3174416222252b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -1.23 + 64.0193 C4H2N- 1 64.0193 -0.2 + 66.9989 C4F- 1 66.999 -1.26 + 68.9957 CF3- 1 68.9958 -0.46 + 74.0036 C5N- 1 74.0036 -0.08 + 87.0051 C4HF2- 1 87.0052 -1.48 + 92.0141 C5H2NO- 1 92.0142 -0.53 + 92.9958 C3F3- 1 92.9958 0.17 + 94.0098 C5HFN- 1 94.0099 -0.5 + 94.9939 C5FO- 1 94.9939 0.07 + 110.9888 C5FO2- 1 110.9888 0.32 + 114.0159 C5H2F2N- 1 114.0161 -1.51 + 115.0003 C5HF2O- 1 115.0001 1.47 + 122.0048 C6HFNO- 1 122.0048 -0.07 + 134.0226 C5H3F3N- 1 134.0223 2.14 + 135.0063 C5H2F3O- 1 135.0063 0.14 + 142.0111 C6H2F2NO- 1 142.011 0.71 + 162.0172 C6H3F3NO- 1 162.0172 -0.07 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 50.0036 448989.1 6 + 64.0193 4013035.5 57 + 66.9989 848526.4 12 + 68.9957 17258000 246 + 74.0036 10344003 147 + 87.0051 5334242 76 + 92.0141 2396365.8 34 + 92.9958 2629991 37 + 94.0098 2583120 36 + 94.9939 6701426 95 + 110.9888 533310.8 7 + 114.0159 904416.1 12 + 115.0003 648887.1 9 + 122.0048 5456707.5 78 + 134.0226 2426191.8 34 + 135.0063 951053 13 + 142.0111 2296611.5 32 + 162.0172 69826104 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198057.txt b/Eawag/MSBNK-Eawag-EQ01198057.txt new file mode 100644 index 00000000000..35aad358375 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198057.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01198057 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-231 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.910 min +MS$FOCUSED_ION: BASE_PEAK 206.0069 +MS$FOCUSED_ION: PRECURSOR_M/Z 206.0071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-abaac83be2d054f4444d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0038 C3N- 1 50.0036 2.66 + 64.0193 C4H2N- 1 64.0193 1.11 + 65.0035 C4HO- 1 65.0033 3.34 + 65.9986 C3NO- 1 65.9985 0.72 + 66.9988 C4F- 1 66.999 -2.4 + 68.9957 CF3- 1 68.9958 -0.24 + 74.0036 C5N- 1 74.0036 -0.39 + 87.0052 C4HF2- 1 87.0052 0.01 + 92.0141 C5H2NO- 1 92.0142 -0.95 + 92.9955 C3F3- 1 92.9958 -2.7 + 94.01 C5HFN- 1 94.0099 1.13 + 94.9938 C5FO- 1 94.9939 -0.74 + 122.0045 C6HFNO- 1 122.0048 -2.07 + 134.0227 C5H3F3N- 1 134.0223 2.94 + 142.0111 C6H2F2NO- 1 142.011 1.03 + 162.0172 C6H3F3NO- 1 162.0172 -0.35 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 50.0038 1596720.1 48 + 64.0193 4741157.5 145 + 65.0035 795273.1 24 + 65.9986 743969.3 22 + 66.9988 2609193 79 + 68.9957 32584610 999 + 74.0036 11936701 365 + 87.0052 3701055.5 113 + 92.0141 2205349 67 + 92.9955 2732515.5 83 + 94.01 1723944.5 52 + 94.9938 5141905.5 157 + 122.0045 1277743.5 39 + 134.0227 622887.3 19 + 142.0111 523507.7 16 + 162.0172 7323021 224 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198058.txt b/Eawag/MSBNK-Eawag-EQ01198058.txt new file mode 100644 index 00000000000..96168871244 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198058.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01198058 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-231 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.910 min +MS$FOCUSED_ION: BASE_PEAK 206.0069 +MS$FOCUSED_ION: PRECURSOR_M/Z 206.0071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-53417caf9dda63827363 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 1.44 + 64.0191 C4H2N- 1 64.0193 -2.82 + 65.9986 C3NO- 1 65.9985 1.41 + 66.9988 C4F- 1 66.999 -1.71 + 68.9957 CF3- 1 68.9958 -0.35 + 74.0036 C5N- 1 74.0036 -0.39 + 87.0052 C4HF2- 1 87.0052 0.62 + 92.0143 C5H2NO- 1 92.0142 1.13 + 92.996 C3F3- 1 92.9958 3.04 + 94.9941 C5FO- 1 94.9939 2.4 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 50.0037 1214983.1 46 + 64.0191 2551976.2 98 + 65.9986 877337.4 33 + 66.9988 3749485.5 144 + 68.9957 25906088 999 + 74.0036 7816580 301 + 87.0052 1126904 43 + 92.0143 536328.4 20 + 92.996 1551129.4 59 + 94.9941 1281646.5 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198059.txt b/Eawag/MSBNK-Eawag-EQ01198059.txt new file mode 100644 index 00000000000..822de6d9aaf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198059.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01198059 +RECORD_TITLE: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11980 +CH$NAME: 6-Hydroxy-4-_Trifluoromethyl_Nicotinic_Acid +CH$NAME: 6-Hydroxy-4-trifluoromethylnicotinic acid +CH$NAME: 6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H4F3NO3 +CH$EXACT_MASS: 207.014327648 +CH$SMILES: C1=C(C(=CNC1=O)C(=O)O)C(F)(F)F +CH$IUPAC: InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-5(12)11-2-3(4)6(13)14/h1-2H,(H,11,12)(H,13,14) +CH$LINK: PUBCHEM CID:2782930 +CH$LINK: INCHIKEY WCUKVMMGYGOCGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-231 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.910 min +MS$FOCUSED_ION: BASE_PEAK 206.0069 +MS$FOCUSED_ION: PRECURSOR_M/Z 206.0071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-a65e766f9653b9776260 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0038 C3N- 1 50.0036 2.82 + 64.0194 C4H2N- 1 64.0193 2.18 + 65.0032 C4HO- 1 65.0033 -1.47 + 66.9989 C4F- 1 66.999 -1.14 + 68.9957 CF3- 1 68.9958 -0.24 + 74.0036 C5N- 1 74.0036 -0.29 + 92.9958 C3F3- 1 92.9958 0.25 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 50.0038 1358178.2 76 + 64.0194 1551358.8 87 + 65.0032 754822.2 42 + 66.9989 4300910.5 241 + 68.9957 17775466 999 + 74.0036 7928544 445 + 92.9958 1335054 75 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198101.txt b/Eawag/MSBNK-Eawag-EQ01198101.txt new file mode 100644 index 00000000000..1e21464dbd0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198101.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01198101 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-199 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.072 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0219 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05fr-0900000000-d38e1193363336a179fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0494 C6H6N+ 1 92.0495 -0.35 + 108.0446 C6H6NO+ 1 108.0444 2.27 + 156.0113 C6H6NO2S+ 1 156.0114 -0.64 + 174.0218 C6H8NO3S+ 1 174.0219 -0.53 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 92.0494 578673.8 47 + 108.0446 207063 17 + 156.0113 6151633 507 + 174.0218 12104749 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198102.txt b/Eawag/MSBNK-Eawag-EQ01198102.txt new file mode 100644 index 00000000000..1a223669a1d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198102.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01198102 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-199 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.072 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0219 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05fu-3900000000-9da8f470f37c89c0c856 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0416 C5H5N+ 1 79.0417 -0.07 + 92.0494 C6H6N+ 1 92.0495 -0.85 + 108.0443 C6H6NO+ 1 108.0444 -0.77 + 110.0602 C6H8NO+ 1 110.06 1.84 + 156.0112 C6H6NO2S+ 1 156.0114 -0.83 + 174.0218 C6H8NO3S+ 1 174.0219 -0.71 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 79.0416 66629.3 10 + 92.0494 5456838 854 + 108.0443 1516655.8 237 + 110.0602 39080.3 6 + 156.0112 4859176.5 760 + 174.0218 6382273.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198103.txt b/Eawag/MSBNK-Eawag-EQ01198103.txt new file mode 100644 index 00000000000..cc258a926c6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198103.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01198103 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-199 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.072 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0219 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9400000000-5a1635822beaf0bf75a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.5 + 79.0416 C5H5N+ 1 79.0417 -0.94 + 80.0494 C5H6N+ 1 80.0495 -1.08 + 92.0494 C6H6N+ 1 92.0495 -0.68 + 108.0443 C6H6NO+ 1 108.0444 -0.48 + 110.0598 C6H8NO+ 1 110.06 -1.9 + 156.0113 C6H6NO2S+ 1 156.0114 -0.64 + 174.0218 C6H8NO3S+ 1 174.0219 -0.53 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 65.0385 180702.1 15 + 79.0416 70740.1 5 + 80.0494 79313.1 6 + 92.0494 11920030 999 + 108.0443 2510190 210 + 110.0598 42534.9 3 + 156.0113 1224394.4 102 + 174.0218 1697749.6 142 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198104.txt b/Eawag/MSBNK-Eawag-EQ01198104.txt new file mode 100644 index 00000000000..d3dfcb52cb0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198104.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01198104 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-199 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.072 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0219 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9100000000-22b7642650542b9db81d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.85 + 80.0494 C5H6N+ 1 80.0495 -1.08 + 92.0494 C6H6N+ 1 92.0495 -0.6 + 108.0443 C6H6NO+ 1 108.0444 -0.41 + 110.0599 C6H8NO+ 1 110.06 -1.14 + 156.0117 C6H6NO2S+ 1 156.0114 1.81 + 174.0219 C6H8NO3S+ 1 174.0219 -0.36 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.0385 982336.8 78 + 80.0494 314799.6 25 + 92.0494 12467106 999 + 108.0443 2167639 173 + 110.0599 137206.1 10 + 156.0117 172852.5 13 + 174.0219 190672.9 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198105.txt b/Eawag/MSBNK-Eawag-EQ01198105.txt new file mode 100644 index 00000000000..8327a13aa42 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198105.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01198105 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-199 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.072 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0219 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-01a860ab76d382ea0385 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.38 + 80.0494 C5H6N+ 1 80.0495 -0.6 + 92.0494 C6H6N+ 1 92.0495 -0.52 + 108.0443 C6H6NO+ 1 108.0444 -0.56 + 110.0601 C6H8NO+ 1 110.06 0.59 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 65.0386 3382493.2 317 + 80.0494 876300 82 + 92.0494 10635350 999 + 108.0443 1403744.6 131 + 110.0601 240246.1 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198106.txt b/Eawag/MSBNK-Eawag-EQ01198106.txt new file mode 100644 index 00000000000..9eaab6935c8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198106.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01198106 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-199 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.072 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0219 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-9000000000-de73b1afcb0830ec4d6d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.15 + 80.0495 C5H6N+ 1 80.0495 -0.03 + 92.0494 C6H6N+ 1 92.0495 -0.35 + 108.0443 C6H6NO+ 1 108.0444 -0.41 + 110.0595 C6H8NO+ 1 110.06 -4.82 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 65.0386 6222214.5 940 + 80.0495 1334727 201 + 92.0494 6610997.5 999 + 108.0443 669238.8 101 + 110.0595 174434.8 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198107.txt b/Eawag/MSBNK-Eawag-EQ01198107.txt new file mode 100644 index 00000000000..df1dc2d6899 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198107.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01198107 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-199 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.072 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0219 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-3156953086ccc6a49cf3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -2.05 + 65.0385 C5H5+ 1 65.0386 -0.62 + 66.0337 C4H4N+ 1 66.0338 -1.2 + 80.0494 C5H6N+ 1 80.0495 -1.08 + 92.0494 C6H6N+ 1 92.0495 -0.93 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 53.0385 135805.7 16 + 65.0385 8181738 999 + 66.0337 148998 18 + 80.0494 1184778.1 144 + 92.0494 1720196.4 210 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198108.txt b/Eawag/MSBNK-Eawag-EQ01198108.txt new file mode 100644 index 00000000000..8bf1deaf6e5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198108.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01198108 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-199 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.072 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0219 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-c24559b518878f65c290 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.14 + 53.0386 C4H5+ 1 53.0386 -0.03 + 56.0494 C3H6N+ 1 56.0495 -0.74 + 65.0386 C5H5+ 1 65.0386 -0.38 + 66.034 C4H4N+ 1 66.0338 2.5 + 80.0494 C5H6N+ 1 80.0495 -0.41 + 92.0495 C6H6N+ 1 92.0495 0.06 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 51.0229 68760 12 + 53.0386 283083.5 52 + 56.0494 37400.8 6 + 65.0386 5383773.5 999 + 66.034 133151.6 24 + 80.0494 825700.1 153 + 92.0495 282639.2 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198109.txt b/Eawag/MSBNK-Eawag-EQ01198109.txt new file mode 100644 index 00000000000..03309190a1b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198109.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01198109 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-199 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.072 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0219 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-48ec8f683610f240ba71 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.02 + 52.0181 C3H2N+ 1 52.0182 -1.07 + 53.0385 C4H5+ 1 53.0386 -0.75 + 54.0339 C3H4N+ 1 54.0338 1.14 + 63.0229 C5H3+ 1 63.0229 -0.11 + 65.0386 C5H5+ 1 65.0386 -0.38 + 66.0339 C4H4N+ 1 66.0338 0.54 + 80.0494 C5H6N+ 1 80.0495 -0.41 + 92.0492 C6H6N+ 1 92.0495 -3.25 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 51.0229 91232.5 37 + 52.0181 47951.1 19 + 53.0385 288580.9 119 + 54.0339 66229.1 27 + 63.0229 78148.4 32 + 65.0386 2412980.2 999 + 66.0339 58887.5 24 + 80.0494 272052.1 112 + 92.0492 66043 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198151.txt b/Eawag/MSBNK-Eawag-EQ01198151.txt new file mode 100644 index 00000000000..cfa83bc2b7a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198151.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01198151 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.083 min +MS$FOCUSED_ION: BASE_PEAK 172.0073 +MS$FOCUSED_ION: PRECURSOR_M/Z 172.0074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-e71c00abb924d511bd1e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 172.0074 C6H6NO3S- 1 172.0074 0.22 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 172.0074 68060032 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198152.txt b/Eawag/MSBNK-Eawag-EQ01198152.txt new file mode 100644 index 00000000000..84c88106140 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198152.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01198152 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.083 min +MS$FOCUSED_ION: BASE_PEAK 172.0073 +MS$FOCUSED_ION: PRECURSOR_M/Z 172.0074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-750475f079f52711c78c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9572 O3S- 1 79.9574 -1.76 + 108.0456 C6H6NO- 1 108.0455 1.35 + 172.0074 C6H6NO3S- 1 172.0074 0.31 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 79.9572 793635.1 11 + 108.0456 204462 2 + 172.0074 70910824 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198153.txt b/Eawag/MSBNK-Eawag-EQ01198153.txt new file mode 100644 index 00000000000..db0984f6d2c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198153.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01198153 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.083 min +MS$FOCUSED_ION: BASE_PEAK 172.0073 +MS$FOCUSED_ION: PRECURSOR_M/Z 172.0074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-1900000000-a80649818e98340e8768 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9574 O3S- 1 79.9574 -0.04 + 108.0455 C6H6NO- 1 108.0455 -0.06 + 172.0074 C6H6NO3S- 1 172.0074 0.22 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 79.9574 5685121.5 119 + 108.0455 1158719 24 + 172.0074 47414504 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198154.txt b/Eawag/MSBNK-Eawag-EQ01198154.txt new file mode 100644 index 00000000000..5347e297987 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198154.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01198154 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.083 min +MS$FOCUSED_ION: BASE_PEAK 172.0073 +MS$FOCUSED_ION: PRECURSOR_M/Z 172.0074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00fr-6900000000-2197fe2bbae6bd4b641e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -0.33 + 108.0455 C6H6NO- 1 108.0455 -0.2 + 172.0074 C6H6NO3S- 1 172.0074 0.13 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 79.9573 20229848 769 + 108.0455 3935785.2 149 + 172.0074 26270816 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198155.txt b/Eawag/MSBNK-Eawag-EQ01198155.txt new file mode 100644 index 00000000000..71df399dcd8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198155.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01198155 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.083 min +MS$FOCUSED_ION: BASE_PEAK 172.0073 +MS$FOCUSED_ION: PRECURSOR_M/Z 172.0074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9300000000-1a7b614cf64a80595991 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9574 O3S- 1 79.9574 -0.14 + 107.0376 C6H5NO- 1 107.0377 -0.99 + 108.0455 C6H6NO- 1 108.0455 -0.13 + 172.0074 C6H6NO3S- 1 172.0074 0.04 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 79.9574 30830342 999 + 107.0376 316741.2 10 + 108.0455 4753316 154 + 172.0074 8424793 272 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198156.txt b/Eawag/MSBNK-Eawag-EQ01198156.txt new file mode 100644 index 00000000000..cceed8c6c90 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198156.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01198156 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.083 min +MS$FOCUSED_ION: BASE_PEAK 172.0073 +MS$FOCUSED_ION: PRECURSOR_M/Z 172.0074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9100000000-61e4c180b7ff6daf6408 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9574 O3S- 1 79.9574 -0.14 + 80.9653 HO3S- 1 80.9652 0.85 + 107.0376 C6H5NO- 1 107.0377 -0.77 + 108.0454 C6H6NO- 1 108.0455 -0.77 + 172.0073 C6H6NO3S- 1 172.0074 -0.67 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 79.9574 39448080 999 + 80.9653 157104.9 3 + 107.0376 1097288.4 27 + 108.0454 3457816.2 87 + 172.0073 2476540.2 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198157.txt b/Eawag/MSBNK-Eawag-EQ01198157.txt new file mode 100644 index 00000000000..c538a180264 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198157.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01198157 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.083 min +MS$FOCUSED_ION: BASE_PEAK 172.0073 +MS$FOCUSED_ION: PRECURSOR_M/Z 172.0074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9000000000-342f0e0da2abe180ac5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -0.33 + 107.0375 C6H5NO- 1 107.0377 -1.56 + 108.0452 C6H6NO- 1 108.0455 -2.46 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 79.9573 38774536 999 + 107.0375 1394264.8 35 + 108.0452 697246.9 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198158.txt b/Eawag/MSBNK-Eawag-EQ01198158.txt new file mode 100644 index 00000000000..05a11d8be08 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198158.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01198158 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.083 min +MS$FOCUSED_ION: BASE_PEAK 172.0073 +MS$FOCUSED_ION: PRECURSOR_M/Z 172.0074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9000000000-d74f100d975ad432821b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -0.33 + 107.0377 C6H5NO- 1 107.0377 0.65 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 79.9573 29917700 999 + 107.0377 521597.8 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198159.txt b/Eawag/MSBNK-Eawag-EQ01198159.txt new file mode 100644 index 00000000000..6780530bef7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198159.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01198159 +RECORD_TITLE: 2-Aminobenzenesulfonic_Acid; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11981 +CH$NAME: 2-Aminobenzenesulfonic_Acid +CH$NAME: 2-aminobenzenesulfonic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7NO3S +CH$EXACT_MASS: 173.014664084 +CH$SMILES: C1=CC=C(C(=C1)N)S(=O)(=O)O +CH$IUPAC: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) +CH$LINK: CHEBI 1015 +CH$LINK: PUBCHEM CID:6926 +CH$LINK: INCHIKEY ZMCHBSMFKQYNKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-196 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.083 min +MS$FOCUSED_ION: BASE_PEAK 172.0073 +MS$FOCUSED_ION: PRECURSOR_M/Z 172.0074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9000000000-a2b97d7743054fdd6364 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -0.23 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 79.9573 16427811 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198201.txt b/Eawag/MSBNK-Eawag-EQ01198201.txt new file mode 100644 index 00000000000..b17aab0e351 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198201.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01198201 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.819 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 145.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-7f7c2c4f69ab3593b83d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.31 + 59.0492 C3H7O+ 1 59.0491 0.23 + 71.013 C3H3O2+ 1 71.0128 2.92 + 99.0077 C4H3O3+ 1 99.0077 -0.05 + 117.0182 C4H5O4+ 1 117.0182 -0.46 + 145.0495 C6H9O4+ 1 145.0495 -0.01 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0699 5239.1 3 + 59.0492 43174.5 26 + 71.013 1910.7 1 + 99.0077 28772.7 17 + 117.0182 1623636.8 999 + 145.0495 266801.6 164 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198202.txt b/Eawag/MSBNK-Eawag-EQ01198202.txt new file mode 100644 index 00000000000..5a711b9174f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198202.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01198202 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.819 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 145.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-1900000000-0a599413233ef9ba2223 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.049 C3H7O+ 1 59.0491 -1.7 + 71.0126 C3H3O2+ 1 71.0128 -2.24 + 89.0232 C3H5O3+ 1 89.0233 -0.87 + 99.0076 C4H3O3+ 1 99.0077 -0.52 + 117.0182 C4H5O4+ 1 117.0182 -0.2 + 145.0498 C6H9O4+ 1 145.0495 1.68 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 59.049 7051 3 + 71.0126 36728.5 20 + 89.0232 15100.5 8 + 99.0076 189481.4 107 + 117.0182 1764073.2 999 + 145.0498 17083.6 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198203.txt b/Eawag/MSBNK-Eawag-EQ01198203.txt new file mode 100644 index 00000000000..ff60c1dbf2f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198203.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01198203 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.819 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 145.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-6900000000-589af3acdc8249b1c229 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0021 C3HO+ 1 53.0022 -0.81 + 59.0492 C3H7O+ 1 59.0491 0.69 + 71.0128 C3H3O2+ 1 71.0128 0.34 + 89.0232 C3H5O3+ 1 89.0233 -1.39 + 99.0076 C4H3O3+ 1 99.0077 -0.21 + 117.0182 C4H5O4+ 1 117.0182 -0.2 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 53.0021 50746 48 + 59.0492 11220 10 + 71.0128 120210 114 + 89.0232 32409.7 30 + 99.0076 507821.7 483 + 117.0182 1049057.1 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198204.txt b/Eawag/MSBNK-Eawag-EQ01198204.txt new file mode 100644 index 00000000000..fda99b6c71e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198204.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01198204 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.819 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 145.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kb-9300000000-2b8a0f491d46ab4e21b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0022 C3HO+ 1 53.0022 -0.3 + 55.0178 C3H3O+ 1 55.0178 -0.37 + 71.0127 C3H3O2+ 1 71.0128 -0.74 + 89.0233 C3H5O3+ 1 89.0233 -0.1 + 99.0076 C4H3O3+ 1 99.0077 -0.36 + 117.0182 C4H5O4+ 1 117.0182 -0.53 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 53.0022 193946.5 275 + 55.0178 9790.6 13 + 71.0127 233740.3 331 + 89.0233 39233.1 55 + 99.0076 703504.7 999 + 117.0182 473079.6 671 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198205.txt b/Eawag/MSBNK-Eawag-EQ01198205.txt new file mode 100644 index 00000000000..32f046dd123 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198205.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01198205 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.819 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 145.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fdk-9100000000-ca0d8de3b8ddd4d9bae4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0179 C2H3O+ 1 43.0178 1.14 + 53.0022 C3HO+ 1 53.0022 -0.45 + 55.0179 C3H3O+ 1 55.0178 1.85 + 71.0127 C3H3O2+ 1 71.0128 -0.09 + 89.0232 C3H5O3+ 1 89.0233 -1.56 + 99.0076 C4H3O3+ 1 99.0077 -0.21 + 117.0182 C4H5O4+ 1 117.0182 0.12 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 43.0179 10662.8 22 + 53.0022 311273.8 643 + 55.0179 13264 27 + 71.0127 283537.2 585 + 89.0232 25739.2 53 + 99.0076 483484.1 999 + 117.0182 154262.9 318 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198206.txt b/Eawag/MSBNK-Eawag-EQ01198206.txt new file mode 100644 index 00000000000..0a77843f1a8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198206.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01198206 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.819 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 145.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uka-9000000000-b23262828c7a1286a352 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0178 C2H3O+ 1 43.0178 -0.01 + 53.0022 C3HO+ 1 53.0022 -0.45 + 55.0179 C3H3O+ 1 55.0178 0.18 + 71.0127 C3H3O2+ 1 71.0128 -0.31 + 99.0077 C4H3O3+ 1 99.0077 0.02 + 117.0181 C4H5O4+ 1 117.0182 -1.12 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 43.0178 19510 48 + 53.0022 398302.6 999 + 55.0179 13735.2 34 + 71.0127 263620.9 661 + 99.0077 277446 695 + 117.0181 43954.1 110 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198207.txt b/Eawag/MSBNK-Eawag-EQ01198207.txt new file mode 100644 index 00000000000..84926fb8aea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198207.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01198207 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.819 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 145.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-9000000000-c09c063019185bf63732 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0178 C2H3O+ 1 43.0178 -0.81 + 53.0022 C3HO+ 1 53.0022 -0.09 + 55.0178 C3H3O+ 1 55.0178 -0.03 + 71.0127 C3H3O2+ 1 71.0128 -0.63 + 99.0076 C4H3O3+ 1 99.0077 -0.9 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 43.0178 32038 92 + 53.0022 346199 999 + 55.0178 6605.8 19 + 71.0127 145716 420 + 99.0076 44980.8 129 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198208.txt b/Eawag/MSBNK-Eawag-EQ01198208.txt new file mode 100644 index 00000000000..80fd5343125 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198208.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01198208 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.819 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 145.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-9000000000-a115f6975f5d465c2060 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0178 C2H3O+ 1 43.0178 -0.98 + 53.0022 C3HO+ 1 53.0022 -0.59 + 71.0128 C3H3O2+ 1 71.0128 0.88 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 43.0178 20909.6 81 + 53.0022 256558.1 999 + 71.0128 69351.2 270 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198209.txt b/Eawag/MSBNK-Eawag-EQ01198209.txt new file mode 100644 index 00000000000..c7e948aa387 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198209.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01198209 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-169 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.819 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 145.0495 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-9000000000-fcdef3487b7f30efcbf0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0178 C2H3O+ 1 43.0178 -1.43 + 53.0022 C3HO+ 1 53.0022 0.13 + 71.0129 C3H3O2+ 1 71.0128 1.41 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 43.0178 17069.2 99 + 53.0022 172155.2 999 + 71.0129 22020.9 127 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198251.txt b/Eawag/MSBNK-Eawag-EQ01198251.txt new file mode 100644 index 00000000000..fa87eb884f5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198251.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01198251 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.830 min +MS$FOCUSED_ION: BASE_PEAK 143.035 +MS$FOCUSED_ION: PRECURSOR_M/Z 143.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-6900000000-04282a3f8ad78cad9c28 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0034 C2HO- 1 41.0033 1.77 + 43.0189 C2H3O- 1 43.0189 -1.41 + 55.0188 C3H3O- 1 55.0189 -2.88 + 57.0346 C3H5O- 1 57.0346 0.73 + 69.0346 C4H5O- 1 69.0346 -0.08 + 71.0139 C3H3O2- 1 71.0139 0.17 + 71.0502 C4H7O- 1 71.0502 -0.17 + 81.0345 C5H5O- 1 81.0346 -0.88 + 84.0217 C4H4O2- 1 84.0217 0.67 + 99.0452 C5H7O2- 1 99.0452 0.22 + 115.04 C5H7O3- 1 115.0401 -0.41 + 143.0351 C6H7O4- 1 143.035 0.48 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 41.0034 256955.3 5 + 43.0189 271579.7 6 + 55.0188 201862.7 4 + 57.0346 421847.5 9 + 69.0346 106450.7 2 + 71.0139 14438044 332 + 71.0502 1371138.8 31 + 81.0345 979422.6 22 + 84.0217 336946.1 7 + 99.0452 11783110 271 + 115.04 112440.7 2 + 143.0351 43344904 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198252.txt b/Eawag/MSBNK-Eawag-EQ01198252.txt new file mode 100644 index 00000000000..6d16088aa20 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198252.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01198252 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.830 min +MS$FOCUSED_ION: BASE_PEAK 143.035 +MS$FOCUSED_ION: PRECURSOR_M/Z 143.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dj-9100000000-b97efd6d7e5af84c852c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0033 C2HO- 1 41.0033 0.1 + 43.0189 C2H3O- 1 43.0189 0.19 + 45.0346 C2H5O- 1 45.0346 -0.07 + 55.0189 C3H3O- 1 55.0189 -0.17 + 57.0346 C3H5O- 1 57.0346 -0.48 + 69.0346 C4H5O- 1 69.0346 0.14 + 71.0139 C3H3O2- 1 71.0139 0.06 + 71.0502 C4H7O- 1 71.0502 -0.49 + 81.0346 C5H5O- 1 81.0346 0.25 + 84.0217 C4H4O2- 1 84.0217 -0.06 + 97.0296 C5H5O2- 1 97.0295 0.84 + 99.0452 C5H7O2- 1 99.0452 0.22 + 115.0402 C5H7O3- 1 115.0401 1.52 + 143.035 C6H7O4- 1 143.035 0.37 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 41.0033 612870.9 28 + 43.0189 1499830.6 69 + 45.0346 584582.6 27 + 55.0189 822924.5 38 + 57.0346 839318 39 + 69.0346 600076.7 27 + 71.0139 21445288 999 + 71.0502 3248533 151 + 81.0346 1554135.5 72 + 84.0217 1565968.8 72 + 97.0296 136868.1 6 + 99.0452 13149035 612 + 115.0402 179980.9 8 + 143.035 9738327 453 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198253.txt b/Eawag/MSBNK-Eawag-EQ01198253.txt new file mode 100644 index 00000000000..315e8496231 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198253.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01198253 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.830 min +MS$FOCUSED_ION: BASE_PEAK 143.035 +MS$FOCUSED_ION: PRECURSOR_M/Z 143.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-73d21f7f115d437426e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0033 C2HO- 1 41.0033 0.47 + 43.0189 C2H3O- 1 43.0189 0.1 + 45.0346 C2H5O- 1 45.0346 0.27 + 55.019 C3H3O- 1 55.0189 0.38 + 57.0346 C3H5O- 1 57.0346 0.59 + 59.0138 C2H3O2- 1 59.0139 -0.62 + 69.0346 C4H5O- 1 69.0346 0.81 + 71.0139 C3H3O2- 1 71.0139 0.17 + 71.0502 C4H7O- 1 71.0502 -0.17 + 81.0346 C5H5O- 1 81.0346 0.06 + 84.0217 C4H4O2- 1 84.0217 0.12 + 97.0294 C5H5O2- 1 97.0295 -0.66 + 99.0452 C5H7O2- 1 99.0452 0.22 + 115.0399 C5H7O3- 1 115.0401 -1.2 + 143.035 C6H7O4- 1 143.035 0.37 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 41.0033 686303.8 50 + 43.0189 3597615.5 264 + 45.0346 1623890.6 119 + 55.019 1172050.5 86 + 57.0346 522417.3 38 + 59.0138 68050.9 5 + 69.0346 1004239.6 73 + 71.0139 13567996 999 + 71.0502 2681091.8 197 + 81.0346 1141992.9 84 + 84.0217 2341550.8 172 + 97.0294 130274.9 9 + 99.0452 5265529 387 + 115.0399 103459 7 + 143.035 1139545.5 83 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198254.txt b/Eawag/MSBNK-Eawag-EQ01198254.txt new file mode 100644 index 00000000000..270052ecec3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198254.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01198254 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.830 min +MS$FOCUSED_ION: BASE_PEAK 143.035 +MS$FOCUSED_ION: PRECURSOR_M/Z 143.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dl-9000000000-d9312f9acce2f7118f5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0033 C2HO- 1 41.0033 0.28 + 43.0189 C2H3O- 1 43.0189 0.01 + 45.0346 C2H5O- 1 45.0346 -0.07 + 55.0189 C3H3O- 1 55.0189 -0.59 + 57.0345 C3H5O- 1 57.0346 -1.55 + 59.014 C2H3O2- 1 59.0139 2.1 + 69.0346 C4H5O- 1 69.0346 -0.41 + 71.0138 C3H3O2- 1 71.0139 -0.15 + 71.0502 C4H7O- 1 71.0502 -0.59 + 81.0346 C5H5O- 1 81.0346 0.63 + 84.0217 C4H4O2- 1 84.0217 0.12 + 97.0296 C5H5O2- 1 97.0295 1.23 + 99.0452 C5H7O2- 1 99.0452 -0.01 + 143.0348 C6H7O4- 1 143.035 -1.12 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 41.0033 962098.1 122 + 43.0189 5683173.5 724 + 45.0346 2952114 376 + 55.0189 799786.2 101 + 57.0345 293237.9 37 + 59.014 73384.8 9 + 69.0346 941234.5 119 + 71.0138 7840480.5 999 + 71.0502 1421052.4 181 + 81.0346 488933.6 62 + 84.0217 1552709 197 + 97.0296 80114.3 10 + 99.0452 1304565.4 166 + 143.0348 111592 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198255.txt b/Eawag/MSBNK-Eawag-EQ01198255.txt new file mode 100644 index 00000000000..80b24dd953d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198255.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01198255 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.830 min +MS$FOCUSED_ION: BASE_PEAK 143.035 +MS$FOCUSED_ION: PRECURSOR_M/Z 143.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006x-9000000000-bfb9f255e6161b75b3de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0033 C2HO- 1 41.0033 0.47 + 43.0189 C2H3O- 1 43.0189 0.1 + 45.0346 C2H5O- 1 45.0346 -0.16 + 55.019 C3H3O- 1 55.0189 0.24 + 57.0345 C3H5O- 1 57.0346 -0.81 + 69.0346 C4H5O- 1 69.0346 0.25 + 71.0138 C3H3O2- 1 71.0139 -0.05 + 71.0502 C4H7O- 1 71.0502 0.16 + 81.0347 C5H5O- 1 81.0346 1.01 + 84.0217 C4H4O2- 1 84.0217 0.12 + 99.045 C5H7O2- 1 99.0452 -1.55 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 41.0033 1191735.8 172 + 43.0189 6885379.5 999 + 45.0346 3593513 521 + 55.019 479451 69 + 57.0345 163684.2 23 + 69.0346 713006.6 103 + 71.0138 4861580.5 705 + 71.0502 452252.9 65 + 81.0347 150055.5 21 + 84.0217 692024.4 100 + 99.045 257483.3 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198256.txt b/Eawag/MSBNK-Eawag-EQ01198256.txt new file mode 100644 index 00000000000..b7501a52a8b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198256.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01198256 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.830 min +MS$FOCUSED_ION: BASE_PEAK 143.035 +MS$FOCUSED_ION: PRECURSOR_M/Z 143.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-df8086b89dd574fcae2e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0033 C2HO- 1 41.0033 0.47 + 43.0189 C2H3O- 1 43.0189 0.01 + 45.0346 C2H5O- 1 45.0346 0.01 + 55.019 C3H3O- 1 55.0189 1.01 + 57.0347 C3H5O- 1 57.0346 1.6 + 69.0346 C4H5O- 1 69.0346 0.03 + 71.0139 C3H3O2- 1 71.0139 0.06 + 84.0217 C4H4O2- 1 84.0217 0.4 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 41.0033 1372059.4 179 + 43.0189 7638634 999 + 45.0346 3480764.2 455 + 55.019 343268.1 44 + 57.0347 82906.6 10 + 69.0346 488712.9 63 + 71.0139 3072619.2 401 + 84.0217 297470.8 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198257.txt b/Eawag/MSBNK-Eawag-EQ01198257.txt new file mode 100644 index 00000000000..06bb439b88d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198257.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01198257 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.830 min +MS$FOCUSED_ION: BASE_PEAK 143.035 +MS$FOCUSED_ION: PRECURSOR_M/Z 143.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-472f6392b03c081d1cd5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0033 C2HO- 1 41.0033 0.47 + 43.019 C2H3O- 1 43.0189 0.27 + 45.0346 C2H5O- 1 45.0346 -0.07 + 55.0191 C3H3O- 1 55.0189 2.32 + 69.0347 C4H5O- 1 69.0346 1.25 + 71.0139 C3H3O2- 1 71.0139 0.71 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 41.0033 1199259.4 191 + 43.019 6255204.5 999 + 45.0346 1632640.2 260 + 55.0191 83062.1 13 + 69.0347 129425.8 20 + 71.0139 1020680.7 163 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198258.txt b/Eawag/MSBNK-Eawag-EQ01198258.txt new file mode 100644 index 00000000000..b5df69a0ec5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198258.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01198258 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.830 min +MS$FOCUSED_ION: BASE_PEAK 143.035 +MS$FOCUSED_ION: PRECURSOR_M/Z 143.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-6ba2a8de627e689182fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0033 C2HO- 1 41.0033 0.01 + 43.0189 C2H3O- 1 43.0189 0.1 + 45.0346 C2H5O- 1 45.0346 0.44 + 71.0139 C3H3O2- 1 71.0139 0.71 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 41.0033 1275528.2 251 + 43.0189 5076151 999 + 45.0346 752367.1 148 + 71.0139 337876.7 66 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198259.txt b/Eawag/MSBNK-Eawag-EQ01198259.txt new file mode 100644 index 00000000000..3660eb9d1df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198259.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01198259 +RECORD_TITLE: Monoethyl_Fumarate; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11982 +CH$NAME: Monoethyl_Fumarate +CH$NAME: 4-ethoxy-4-oxobut-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8O4 +CH$EXACT_MASS: 144.042258736 +CH$SMILES: CCOC(=O)C=CC(=O)O +CH$IUPAC: InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:41331 +CH$LINK: INCHIKEY XLYMOEINVGRTEX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-167 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.830 min +MS$FOCUSED_ION: BASE_PEAK 143.035 +MS$FOCUSED_ION: PRECURSOR_M/Z 143.035 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-01b3085dfc4a0a3aae0c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0033 C2HO- 1 41.0033 0.28 + 43.0189 C2H3O- 1 43.0189 0.1 + 45.0346 C2H5O- 1 45.0346 -0.07 + 71.014 C3H3O2- 1 71.0139 2.43 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 41.0033 1165263.6 520 + 43.0189 2236680.2 999 + 45.0346 81236.5 36 + 71.014 67755.1 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198301.txt b/Eawag/MSBNK-Eawag-EQ01198301.txt new file mode 100644 index 00000000000..d1d0678456e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198301.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01198301 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.701 min +MS$FOCUSED_ION: BASE_PEAK 213.0867 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0190000000-a9840c7f0434dfac62db +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.0552 C6H7N2O+ 1 123.0553 -0.48 + 135.0552 C7H7N2O+ 1 135.0553 -0.73 + 139.05 C6H7N2O2+ 1 139.0502 -1.27 + 147.0552 C8H7N2O+ 1 147.0553 -0.85 + 148.063 C8H8N2O+ 1 148.0631 -0.62 + 167.0452 C7H7N2O3+ 1 167.0451 0.54 + 167.094 C9H13NO2+ 1 167.0941 -0.62 + 177.0657 C9H9N2O2+ 1 177.0659 -0.78 + 178.0735 C9H10N2O2+ 1 178.0737 -1.02 + 195.0766 C9H11N2O3+ 1 195.0764 0.99 + 213.0868 C9H13N2O4+ 1 213.087 -0.83 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 123.0552 35859996 98 + 135.0552 1230826 3 + 139.05 4588426 12 + 147.0552 1905092.8 5 + 148.063 8749924 23 + 167.0452 936186.1 2 + 167.094 1749104.4 4 + 177.0657 1176710.1 3 + 178.0735 4836647 13 + 195.0766 7309841.5 19 + 213.0868 365421984 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198302.txt b/Eawag/MSBNK-Eawag-EQ01198302.txt new file mode 100644 index 00000000000..9232d8341c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198302.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ01198302 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.701 min +MS$FOCUSED_ION: BASE_PEAK 213.0867 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0229-0930000000-c17c1b3e2396645a1570 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -1.9 + 59.0491 C3H7O+ 1 59.0491 0.04 + 73.0283 C3H5O2+ 1 73.0284 -1.23 + 96.0443 C5H6NO+ 1 96.0444 -0.57 + 108.0442 C6H6NO+ 1 108.0444 -1.54 + 123.0552 C6H7N2O+ 1 123.0553 -0.61 + 135.0552 C7H7N2O+ 1 135.0553 -0.39 + 137.0345 C6H5N2O2+ 1 137.0346 -0.42 + 139.0501 C6H7N2O2+ 1 139.0502 -0.94 + 147.0553 C8H7N2O+ 1 147.0553 0.29 + 148.063 C8H8N2O+ 1 148.0631 -0.73 + 149.0708 C8H9N2O+ 1 149.0709 -1.22 + 150.042 C7H6N2O2+ 1 150.0424 -2.46 + 151.0501 C7H7N2O2+ 1 151.0502 -0.51 + 155.0446 C6H7N2O3+ 1 155.0451 -3.63 + 160.063 C9H8N2O+ 1 160.0631 -0.42 + 161.0711 C9H9N2O+ 1 161.0709 0.93 + 167.045 C7H7N2O3+ 1 167.0451 -0.56 + 167.0939 C9H13NO2+ 1 167.0941 -1.08 + 177.0658 C9H9N2O2+ 1 177.0659 -0.17 + 178.0737 C9H10N2O2+ 1 178.0737 -0.16 + 179.0812 C9H11N2O2+ 1 179.0815 -1.76 + 195.0766 C9H11N2O3+ 1 195.0764 0.84 + 213.0869 C9H13N2O4+ 1 213.087 -0.62 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 55.0177 861623.8 7 + 59.0491 2120054.5 18 + 73.0283 4726018 41 + 96.0443 5503805.5 47 + 108.0442 797795.6 6 + 123.0552 114629056 999 + 135.0552 6659112.5 58 + 137.0345 15126324 131 + 139.0501 13426946 117 + 147.0553 5470756 47 + 148.063 43296204 377 + 149.0708 1132550.5 9 + 150.042 1691994.9 14 + 151.0501 2283511 19 + 155.0446 1536894.6 13 + 160.063 2236936 19 + 161.0711 5478621.5 47 + 167.045 17778724 154 + 167.0939 5381179.5 46 + 177.0658 3675469.5 32 + 178.0737 7843741 68 + 179.0812 2484385.5 21 + 195.0766 10450215 91 + 213.0869 88172224 768 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198303.txt b/Eawag/MSBNK-Eawag-EQ01198303.txt new file mode 100644 index 00000000000..506934d09a1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198303.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ01198303 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.701 min +MS$FOCUSED_ION: BASE_PEAK 213.0867 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006t-1900000000-c6d1d90243f886f2ec69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.93 + 59.0491 C3H7O+ 1 59.0491 -0.99 + 73.0282 C3H5O2+ 1 73.0284 -3.01 + 91.029 C5H3N2+ 1 91.0291 -0.35 + 93.0446 C5H5N2+ 1 93.0447 -1.45 + 96.0443 C5H6NO+ 1 96.0444 -0.65 + 108.0444 C6H6NO+ 1 108.0444 0.01 + 109.052 C6H7NO+ 1 109.0522 -1.8 + 121.04 C6H5N2O+ 1 121.0396 3.08 + 122.06 C7H8NO+ 1 122.06 -0.33 + 123.0552 C6H7N2O+ 1 123.0553 -0.92 + 134.0471 C7H6N2O+ 1 134.0475 -2.8 + 135.0553 C7H7N2O+ 1 135.0553 -0.28 + 137.0344 C6H5N2O2+ 1 137.0346 -1.42 + 139.0501 C6H7N2O2+ 1 139.0502 -0.5 + 147.0552 C8H7N2O+ 1 147.0553 -0.33 + 148.063 C8H8N2O+ 1 148.0631 -1.04 + 149.071 C8H9N2O+ 1 149.0709 0.12 + 150.0418 C7H6N2O2+ 1 150.0424 -3.58 + 151.05 C7H7N2O2+ 1 151.0502 -1.11 + 154.037 C6H6N2O3+ 1 154.0373 -1.69 + 155.0452 C6H7N2O3+ 1 155.0451 0.6 + 160.0632 C9H8N2O+ 1 160.0631 0.63 + 161.071 C9H9N2O+ 1 161.0709 0.45 + 167.045 C7H7N2O3+ 1 167.0451 -0.92 + 177.0656 C9H9N2O2+ 1 177.0659 -1.21 + 178.0731 C9H10N2O2+ 1 178.0737 -3.24 + 179.0812 C9H11N2O2+ 1 179.0815 -1.42 + 195.0769 C9H11N2O3+ 1 195.0764 2.32 + 213.0866 C9H13N2O4+ 1 213.087 -1.98 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 55.0178 1648753.1 21 + 59.0491 4270268.5 55 + 73.0282 4638278.5 60 + 91.029 5788599.5 75 + 93.0446 811578.8 10 + 96.0443 19006254 246 + 108.0444 1736941.6 22 + 109.052 4594800.5 59 + 121.04 991195.6 12 + 122.06 1710902.1 22 + 123.0552 76875176 999 + 134.0471 1979564.1 25 + 135.0553 6936455.5 90 + 137.0344 27604146 358 + 139.0501 6809885 88 + 147.0552 7953837 103 + 148.063 50842736 660 + 149.071 1004790.1 13 + 150.0418 2703723 35 + 151.05 1630293.5 21 + 154.037 1037744.1 13 + 155.0452 2091574.2 27 + 160.0632 7052989 91 + 161.071 10304860 133 + 167.045 29481626 383 + 177.0656 4092465 53 + 178.0731 1811242.2 23 + 179.0812 5582755.5 72 + 195.0769 1960056 25 + 213.0866 5529243.5 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198304.txt b/Eawag/MSBNK-Eawag-EQ01198304.txt new file mode 100644 index 00000000000..8d4d59f7fab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198304.txt @@ -0,0 +1,119 @@ +ACCESSION: MSBNK-Eawag-EQ01198304 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.701 min +MS$FOCUSED_ION: BASE_PEAK 213.0867 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-3900000000-f58c3c596a6dbcd07566 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.72 + 59.0491 C3H7O+ 1 59.0491 -0.48 + 64.0181 C4H2N+ 1 64.0182 -1.72 + 66.0337 C4H4N+ 1 66.0338 -1.2 + 68.0496 C4H6N+ 1 68.0495 1.31 + 73.0283 C3H5O2+ 1 73.0284 -0.81 + 80.0494 C5H6N+ 1 80.0495 -1.27 + 81.0335 C5H5O+ 1 81.0335 0.27 + 82.0286 C4H4NO+ 1 82.0287 -1.33 + 91.029 C5H3N2+ 1 91.0291 -1.02 + 93.0445 C5H5N2+ 1 93.0447 -2.02 + 95.0603 C5H7N2+ 1 95.0604 -0.58 + 96.0443 C5H6NO+ 1 96.0444 -0.89 + 108.0443 C6H6NO+ 1 108.0444 -1.12 + 109.0522 C6H7NO+ 1 109.0522 -0.19 + 112.0395 C5H6NO2+ 1 112.0393 1.64 + 120.044 C7H6NO+ 1 120.0444 -3.04 + 121.0396 C6H5N2O+ 1 121.0396 -0.52 + 121.0519 C7H7NO+ 1 121.0522 -3 + 122.0595 C7H8NO+ 1 122.06 -4.08 + 123.0552 C6H7N2O+ 1 123.0553 -0.73 + 124.0392 C6H6NO2+ 1 124.0393 -0.67 + 134.0477 C7H6N2O+ 1 134.0475 1.87 + 135.0553 C7H7N2O+ 1 135.0553 0.4 + 137.0344 C6H5N2O2+ 1 137.0346 -0.86 + 139.05 C6H7N2O2+ 1 139.0502 -1.38 + 146.0601 C9H8NO+ 1 146.06 0.57 + 147.0551 C8H7N2O+ 1 147.0553 -0.95 + 148.063 C8H8N2O+ 1 148.0631 -1.04 + 150.0428 C7H6N2O2+ 1 150.0424 2.73 + 151.0501 C7H7N2O2+ 1 151.0502 -0.51 + 154.0376 C6H6N2O3+ 1 154.0373 2.18 + 159.0557 C9H7N2O+ 1 159.0553 2.44 + 160.0631 C9H8N2O+ 1 160.0631 -0.04 + 161.0708 C9H9N2O+ 1 161.0709 -1.16 + 167.0449 C7H7N2O3+ 1 167.0451 -1.1 + 177.0656 C9H9N2O2+ 1 177.0659 -1.47 + 179.0815 C9H11N2O2+ 1 179.0815 -0.06 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 55.0178 3332231 69 + 59.0491 4701733.5 98 + 64.0181 1281412.8 26 + 66.0337 2151990.8 45 + 68.0496 1125709 23 + 73.0283 2199532.2 46 + 80.0494 2093704.1 43 + 81.0335 1264438.9 26 + 82.0286 1661034.4 34 + 91.029 23238416 486 + 93.0445 1909927.9 40 + 95.0603 785812 16 + 96.0443 33508198 702 + 108.0443 2039704.2 42 + 109.0522 14552952 304 + 112.0395 748317.1 15 + 120.044 1698993.1 35 + 121.0396 1224123.8 25 + 121.0519 951047.9 19 + 122.0595 3943915.5 82 + 123.0552 39037532 817 + 124.0392 976902.8 20 + 134.0477 2418155.8 50 + 135.0553 6170411 129 + 137.0344 25634154 537 + 139.05 3510903.5 73 + 146.0601 1117693.2 23 + 147.0551 9789940 205 + 148.063 47682292 999 + 150.0428 1510220.1 31 + 151.0501 1434675.1 30 + 154.0376 1531710.1 32 + 159.0557 758714.5 15 + 160.0631 6696631 140 + 161.0708 16549154 346 + 167.0449 16723487 350 + 177.0656 5223208.5 109 + 179.0815 6600899 138 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198305.txt b/Eawag/MSBNK-Eawag-EQ01198305.txt new file mode 100644 index 00000000000..c13f882f1c0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198305.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Eawag-EQ01198305 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.701 min +MS$FOCUSED_ION: BASE_PEAK 213.0867 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-5900000000-174a9015bf83f13ae426 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.54 + 55.0178 C3H3O+ 1 55.0178 -1.2 + 59.0492 C3H7O+ 1 59.0491 1.46 + 64.0181 C4H2N+ 1 64.0182 -0.89 + 66.0338 C4H4N+ 1 66.0338 -1.08 + 68.0493 C4H6N+ 1 68.0495 -2.39 + 79.0418 C5H5N+ 1 79.0417 1.47 + 80.0133 C4H2NO+ 1 80.0131 3.13 + 80.0496 C5H6N+ 1 80.0495 2.07 + 81.0337 C5H5O+ 1 81.0335 1.97 + 81.0573 C5H7N+ 1 81.0573 0.11 + 82.0286 C4H4NO+ 1 82.0287 -1.52 + 91.029 C5H3N2+ 1 91.0291 -0.69 + 92.0368 C5H4N2+ 1 92.0369 -0.73 + 93.0448 C5H5N2+ 1 93.0447 1.1 + 94.0285 C5H4NO+ 1 94.0287 -2.16 + 95.0607 C5H7N2+ 1 95.0604 3.03 + 96.0443 C5H6NO+ 1 96.0444 -0.65 + 108.0447 C6H6NO+ 1 108.0444 2.9 + 109.0521 C6H7NO+ 1 109.0522 -0.82 + 120.0315 C6H4N2O+ 1 120.0318 -2.76 + 120.0443 C7H6NO+ 1 120.0444 -0.56 + 121.0524 C7H7NO+ 1 121.0522 1.67 + 122.0599 C7H8NO+ 1 122.06 -1.46 + 123.0552 C6H7N2O+ 1 123.0553 -1.04 + 134.0474 C7H6N2O+ 1 134.0475 -0.75 + 135.0553 C7H7N2O+ 1 135.0553 -0.28 + 136.0392 C7H6NO2+ 1 136.0393 -0.79 + 137.0345 C6H5N2O2+ 1 137.0346 -0.08 + 139.0505 C6H7N2O2+ 1 139.0502 2.35 + 146.06 C9H8NO+ 1 146.06 -0.27 + 147.0552 C8H7N2O+ 1 147.0553 -0.85 + 148.063 C8H8N2O+ 1 148.0631 -0.52 + 151.0497 C7H7N2O2+ 1 151.0502 -3.64 + 154.037 C6H6N2O3+ 1 154.0373 -1.78 + 159.0554 C9H7N2O+ 1 159.0553 0.72 + 160.0627 C9H8N2O+ 1 160.0631 -2.51 + 161.071 C9H9N2O+ 1 161.0709 0.26 + 167.0451 C7H7N2O3+ 1 167.0451 0.17 + 177.0658 C9H9N2O2+ 1 177.0659 -0.26 + 179.0816 C9H11N2O2+ 1 179.0815 0.45 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 53.0385 769495.9 26 + 55.0178 2509222.2 85 + 59.0492 1863110.5 63 + 64.0181 3095205 105 + 66.0338 1664820 56 + 68.0493 1542614.6 52 + 79.0418 607273.7 20 + 80.0133 605627.6 20 + 80.0496 3985596.5 135 + 81.0337 1368394 46 + 81.0573 1325079.8 45 + 82.0286 1888099.5 64 + 91.029 29293860 999 + 92.0368 541766.4 18 + 93.0448 1386777.6 47 + 94.0285 685272.4 23 + 95.0607 624110.2 21 + 96.0443 27664212 943 + 108.0447 4023201.5 137 + 109.0521 13460936 459 + 120.0315 1876945.1 64 + 120.0443 3479545.5 118 + 121.0524 1631568.6 55 + 122.0599 2841667.5 96 + 123.0552 11813649 402 + 134.0474 3674917 125 + 135.0553 4061201.8 138 + 136.0392 726610.2 24 + 137.0345 8032703.5 273 + 139.0505 737047 25 + 146.06 1741618.2 59 + 147.0552 11563665 394 + 148.063 26338618 898 + 151.0497 740702.5 25 + 154.037 1617386.4 55 + 159.0554 1620771.8 55 + 160.0627 3158630.8 107 + 161.071 13801506 470 + 167.0451 4174591.2 142 + 177.0658 1936129.9 66 + 179.0816 2122315.5 72 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198306.txt b/Eawag/MSBNK-Eawag-EQ01198306.txt new file mode 100644 index 00000000000..ea77e354e8f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198306.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Eawag-EQ01198306 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.701 min +MS$FOCUSED_ION: BASE_PEAK 213.0867 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9800000000-f26e6f886495498b1279 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.68 + 55.0179 C3H3O+ 1 55.0178 1.36 + 59.0489 C3H7O+ 1 59.0491 -3.25 + 64.0181 C4H2N+ 1 64.0182 -1.01 + 65.0384 C5H5+ 1 65.0386 -2.85 + 66.0339 C4H4N+ 1 66.0338 0.77 + 67.0416 C4H5N+ 1 67.0417 -0.78 + 68.0133 C3H2NO+ 1 68.0131 2.67 + 68.0494 C4H6N+ 1 68.0495 -1.49 + 78.0338 C5H4N+ 1 78.0338 -0.02 + 79.0415 C5H5N+ 1 79.0417 -1.52 + 80.0132 C4H2NO+ 1 80.0131 1.12 + 80.0494 C5H6N+ 1 80.0495 -0.98 + 81.0333 C5H5O+ 1 81.0335 -2.74 + 81.0573 C5H7N+ 1 81.0573 0.11 + 82.0287 C4H4NO+ 1 82.0287 -0.96 + 91.029 C5H3N2+ 1 91.0291 -0.35 + 92.0369 C5H4N2+ 1 92.0369 0.43 + 93.0452 C5H5N2+ 1 93.0447 4.62 + 96.0444 C5H6NO+ 1 96.0444 -0.42 + 107.0367 C6H5NO+ 1 107.0366 1.21 + 108.0444 C6H6NO+ 1 108.0444 -0.06 + 109.0522 C6H7NO+ 1 109.0522 -0.54 + 120.0322 C6H4N2O+ 1 120.0318 3.34 + 120.0444 C7H6NO+ 1 120.0444 0.14 + 121.0518 C7H7NO+ 1 121.0522 -3.75 + 122.0602 C7H8NO+ 1 122.06 1.42 + 123.0552 C6H7N2O+ 1 123.0553 -0.67 + 124.0393 C6H6NO2+ 1 124.0393 -0.05 + 133.0519 C8H7NO+ 1 133.0522 -2.39 + 134.0473 C7H6N2O+ 1 134.0475 -0.97 + 135.0549 C7H7N2O+ 1 135.0553 -3.22 + 137.0349 C6H5N2O2+ 1 137.0346 2.48 + 146.0598 C9H8NO+ 1 146.06 -1.42 + 147.0553 C8H7N2O+ 1 147.0553 0.08 + 148.0631 C8H8N2O+ 1 148.0631 -0.31 + 154.0373 C6H6N2O3+ 1 154.0373 0 + 159.055 C9H7N2O+ 1 159.0553 -1.97 + 160.0631 C9H8N2O+ 1 160.0631 0.06 + 161.0708 C9H9N2O+ 1 161.0709 -1.16 + 177.0659 C9H9N2O2+ 1 177.0659 0.08 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 53.0385 1091997.8 40 + 55.0179 3619679.5 133 + 59.0489 1190963.9 43 + 64.0181 8548305 315 + 65.0384 556539.2 20 + 66.0339 2532781.8 93 + 67.0416 824695.4 30 + 68.0133 935457.2 34 + 68.0494 3198595.8 118 + 78.0338 1340294.4 49 + 79.0415 2268694.2 83 + 80.0132 925331.9 34 + 80.0494 8486868 313 + 81.0333 2969658.5 109 + 81.0573 1367425.2 50 + 82.0287 2993766.2 110 + 91.029 27075314 999 + 92.0369 2112238.5 77 + 93.0452 1408529.8 51 + 96.0444 24278004 895 + 107.0367 627805.1 23 + 108.0444 8950563 330 + 109.0522 8920461 329 + 120.0322 1446768.1 53 + 120.0444 6539437 241 + 121.0518 993417.4 36 + 122.0602 2466944.2 91 + 123.0552 4269178.5 157 + 124.0393 827667 30 + 133.0519 735748.5 27 + 134.0473 3549151.8 130 + 135.0549 2805590.8 103 + 137.0349 2697624.2 99 + 146.0598 1561103.9 57 + 147.0553 14904043 549 + 148.0631 17349284 640 + 154.0373 1251455.6 46 + 159.055 1611078.4 59 + 160.0631 818237.9 30 + 161.0708 11257344 415 + 177.0659 1040486.8 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198307.txt b/Eawag/MSBNK-Eawag-EQ01198307.txt new file mode 100644 index 00000000000..a38bc433856 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198307.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ01198307 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.701 min +MS$FOCUSED_ION: BASE_PEAK 213.0867 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01pk-9400000000-da9e067d0b28d82988a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.25 + 52.0182 C3H2N+ 1 52.0182 0.83 + 52.0307 C4H4+ 1 52.0308 -1.2 + 53.0386 C4H5+ 1 53.0386 -0.47 + 54.0338 C3H4N+ 1 54.0338 -1.12 + 55.0178 C3H3O+ 1 55.0178 -1.13 + 64.0181 C4H2N+ 1 64.0182 -0.41 + 65.0134 C3HN2+ 1 65.0134 -1 + 65.0261 C4H3N+ 1 65.026 1.77 + 65.0386 C5H5+ 1 65.0386 1.02 + 66.0211 C3H2N2+ 1 66.0212 -2.19 + 66.0339 C4H4N+ 1 66.0338 0.54 + 66.0464 C5H6+ 1 66.0464 0.03 + 67.0416 C4H5N+ 1 67.0417 -0.66 + 68.013 C3H2NO+ 1 68.0131 -1.7 + 68.0495 C4H6N+ 1 68.0495 -0.37 + 77.0385 C6H5+ 1 77.0386 -1.6 + 78.0338 C5H4N+ 1 78.0338 -0.12 + 79.0417 C5H5N+ 1 79.0417 0.21 + 80.013 C4H2NO+ 1 80.0131 -0.59 + 80.0494 C5H6N+ 1 80.0495 -0.6 + 81.0334 C5H5O+ 1 81.0335 -1.33 + 81.0573 C5H7N+ 1 81.0573 0.58 + 82.0287 C4H4NO+ 1 82.0287 -0.12 + 91.029 C5H3N2+ 1 91.0291 -0.44 + 92.0368 C5H4N2+ 1 92.0369 -0.73 + 92.0495 C6H6N+ 1 92.0495 0.31 + 94.0413 C6H6O+ 1 94.0413 0.16 + 96.0444 C5H6NO+ 1 96.0444 0.14 + 107.0367 C6H5NO+ 1 107.0366 1.71 + 107.0492 C7H7O+ 1 107.0491 0.47 + 108.0443 C6H6NO+ 1 108.0444 -0.41 + 109.052 C6H7NO+ 1 109.0522 -2.07 + 111.0439 C6H7O2+ 1 111.0441 -1.27 + 120.0442 C7H6NO+ 1 120.0444 -1.45 + 121.0393 C6H5N2O+ 1 121.0396 -2.53 + 134.0475 C7H6N2O+ 1 134.0475 0.05 + 135.0549 C7H7N2O+ 1 135.0553 -2.88 + 146.0598 C9H8NO+ 1 146.06 -1.94 + 147.0552 C8H7N2O+ 1 147.0553 -0.85 + 148.0629 C8H8N2O+ 1 148.0631 -1.55 + 159.0556 C9H7N2O+ 1 159.0553 1.68 + 161.0711 C9H9N2O+ 1 161.0709 0.74 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 51.0229 1113202.5 83 + 52.0182 1111157.5 83 + 52.0307 2104091 157 + 53.0386 3472237 260 + 54.0338 1241654.1 93 + 55.0178 4693807 351 + 64.0181 12222730 916 + 65.0134 954508.1 71 + 65.0261 1597082.6 119 + 65.0386 3892222.2 291 + 66.0211 715329.6 53 + 66.0339 1211103.2 90 + 66.0464 1182868.2 88 + 67.0416 1259763 94 + 68.013 5114623 383 + 68.0495 5202713.5 389 + 77.0385 631417 47 + 78.0338 1623752.2 121 + 79.0417 2368948 177 + 80.013 2271831.2 170 + 80.0494 13329331 999 + 81.0334 7706035 577 + 81.0573 923910.6 69 + 82.0287 961395.9 72 + 91.029 9533494 714 + 92.0368 4250395 318 + 92.0495 845189.9 63 + 94.0413 1558134.2 116 + 96.0444 10698677 801 + 107.0367 1022626.4 76 + 107.0492 1691168 126 + 108.0443 8039900.5 602 + 109.052 2773817.8 207 + 111.0439 1080232.2 80 + 120.0442 10666389 799 + 121.0393 1171677.4 87 + 134.0475 2158915.2 161 + 135.0549 564847.3 42 + 146.0598 888020.2 66 + 147.0552 12359202 926 + 148.0629 5065100.5 379 + 159.0556 1179543.5 88 + 161.0711 2097762.2 157 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198308.txt b/Eawag/MSBNK-Eawag-EQ01198308.txt new file mode 100644 index 00000000000..47efb939253 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198308.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Eawag-EQ01198308 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.701 min +MS$FOCUSED_ION: BASE_PEAK 213.0867 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fsi-9100000000-dc0b76759235c1cd753d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -1.89 + 52.0182 C3H2N+ 1 52.0182 1.05 + 52.0308 C4H4+ 1 52.0308 0.12 + 53.0023 C3HO+ 1 53.0022 2 + 53.0385 C4H5+ 1 53.0386 -1.47 + 54.0339 C3H4N+ 1 54.0338 0.65 + 55.0178 C3H3O+ 1 55.0178 -1.27 + 63.023 C5H3+ 1 63.0229 0.8 + 64.0181 C4H2N+ 1 64.0182 -1.6 + 65.0136 C3HN2+ 1 65.0134 2.05 + 65.0261 C4H3N+ 1 65.026 1.3 + 65.0386 C5H5+ 1 65.0386 -0.38 + 66.0213 C3H2N2+ 1 66.0212 1.39 + 66.0462 C5H6+ 1 66.0464 -2.74 + 67.0416 C4H5N+ 1 67.0417 -1.12 + 68.0131 C3H2NO+ 1 68.0131 0.76 + 68.0496 C4H6N+ 1 68.0495 1.54 + 77.0387 C6H5+ 1 77.0386 1.67 + 78.0336 C5H4N+ 1 78.0338 -2.76 + 79.0417 C5H5N+ 1 79.0417 1.18 + 80.0132 C4H2NO+ 1 80.0131 0.93 + 80.0495 C5H6N+ 1 80.0495 0.06 + 81.0334 C5H5O+ 1 81.0335 -0.58 + 91.0291 C5H3N2+ 1 91.0291 -0.1 + 92.0371 C5H4N2+ 1 92.0369 1.84 + 92.0493 C6H6N+ 1 92.0495 -2.34 + 94.0411 C6H6O+ 1 94.0413 -1.78 + 95.0489 C6H7O+ 1 95.0491 -2.07 + 96.0443 C5H6NO+ 1 96.0444 -1.29 + 105.0449 C6H5N2+ 1 105.0447 1.94 + 107.0364 C6H5NO+ 1 107.0366 -1.93 + 107.0492 C7H7O+ 1 107.0491 0.54 + 108.0445 C6H6NO+ 1 108.0444 0.72 + 109.0518 C6H7NO+ 1 109.0522 -3.54 + 111.0439 C6H7O2+ 1 111.0441 -1 + 119.0603 C7H7N2+ 1 119.0604 -0.56 + 120.0444 C7H6NO+ 1 120.0444 -0.11 + 121.0396 C6H5N2O+ 1 121.0396 -0.26 + 147.0553 C8H7N2O+ 1 147.0553 0.29 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 51.0228 2588941.5 254 + 52.0182 2342520 230 + 52.0308 4057548.5 398 + 53.0023 713385.7 70 + 53.0385 6630876 652 + 54.0339 1512550 148 + 55.0178 3749698.5 368 + 63.023 1519129.2 149 + 64.0181 8965012 881 + 65.0136 2786047.2 273 + 65.0261 2750237.8 270 + 65.0386 7383296.5 726 + 66.0213 900663.1 88 + 66.0462 1860194.6 182 + 67.0416 924084.5 90 + 68.0131 5806229.5 570 + 68.0496 3350645.5 329 + 77.0387 1036852.6 101 + 78.0336 1508622.1 148 + 79.0417 1824074 179 + 80.0132 1522608.8 149 + 80.0495 10159542 999 + 81.0334 8741127 859 + 91.0291 2053722.2 201 + 92.0371 1767202.8 173 + 92.0493 694275.9 68 + 94.0411 1337815.1 131 + 95.0489 1130187.5 111 + 96.0443 3381699.5 332 + 105.0449 624782.9 61 + 107.0364 851479.8 83 + 107.0492 817270.1 80 + 108.0445 2826028.2 277 + 109.0518 836940.6 82 + 111.0439 1324553.8 130 + 119.0603 1238792 121 + 120.0444 4378512.5 430 + 121.0396 651525.4 64 + 147.0553 5080005.5 499 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198309.txt b/Eawag/MSBNK-Eawag-EQ01198309.txt new file mode 100644 index 00000000000..a9565579b68 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198309.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ01198309 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-238 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.701 min +MS$FOCUSED_ION: BASE_PEAK 213.0867 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gc0-9000000000-d24f5d5acceab0bf4c80 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.95 + 52.0181 C3H2N+ 1 52.0182 -0.78 + 52.0307 C4H4+ 1 52.0308 -0.25 + 53.0385 C4H5+ 1 53.0386 -0.9 + 54.034 C3H4N+ 1 54.0338 3.47 + 55.0178 C3H3O+ 1 55.0178 -1.34 + 63.0229 C5H3+ 1 63.0229 -1.02 + 64.0182 C4H2N+ 1 64.0182 0.18 + 65.0135 C3HN2+ 1 65.0134 1.23 + 65.0261 C4H3N+ 1 65.026 2.12 + 65.0386 C5H5+ 1 65.0386 0.32 + 66.021 C3H2N2+ 1 66.0212 -3.58 + 66.0465 C5H6+ 1 66.0464 1.19 + 67.0416 C4H5N+ 1 67.0417 -0.55 + 68.0131 C3H2NO+ 1 68.0131 0.88 + 68.0493 C4H6N+ 1 68.0495 -3.28 + 78.0338 C5H4N+ 1 78.0338 -0.42 + 79.0416 C5H5N+ 1 79.0417 -1.14 + 80.0131 C4H2NO+ 1 80.0131 0.36 + 80.0495 C5H6N+ 1 80.0495 0.64 + 81.0334 C5H5O+ 1 81.0335 -1.05 + 94.0412 C6H6O+ 1 94.0413 -0.97 + 95.0488 C6H7O+ 1 95.0491 -3.2 + 96.0446 C5H6NO+ 1 96.0444 1.89 + 108.0443 C6H6NO+ 1 108.0444 -0.48 + 111.0443 C6H7O2+ 1 111.0441 2.09 + 120.0443 C7H6NO+ 1 120.0444 -0.69 + 147.0558 C8H7N2O+ 1 147.0553 3.51 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 51.023 3983785.5 493 + 52.0181 3457413.5 428 + 52.0307 3576663 443 + 53.0385 6506041.5 806 + 54.034 775399.1 96 + 55.0178 2600195.5 322 + 63.0229 2711786 336 + 64.0182 4256849.5 527 + 65.0135 3242002 401 + 65.0261 1747101.8 216 + 65.0386 8061179.5 999 + 66.021 1154923.6 143 + 66.0465 1411241 174 + 67.0416 681923.2 84 + 68.0131 7253719.5 898 + 68.0493 1328263.1 164 + 78.0338 1032651.9 127 + 79.0416 596284.2 73 + 80.0131 659345.9 81 + 80.0495 5834919.5 723 + 81.0334 6210679 769 + 94.0412 986773.1 122 + 95.0488 1236545.9 153 + 96.0446 1043397.4 129 + 108.0443 1093511 135 + 111.0443 640304.4 79 + 120.0443 1826945 226 + 147.0558 1075580.9 133 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198351.txt b/Eawag/MSBNK-Eawag-EQ01198351.txt new file mode 100644 index 00000000000..4aa1765df01 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198351.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01198351 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-236 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.691 min +MS$FOCUSED_ION: BASE_PEAK 211.0723 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0724 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0790000000-bc1e950c7733ce9681dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0411 C6H5N2O- 1 121.0407 3.11 + 122.0247 C6H4NO2- 1 122.0248 -0.17 + 132.0328 C7H4N2O- 1 132.0329 -1.03 + 133.0407 C7H5N2O- 1 133.0407 -0.1 + 136.0404 C7H6NO2- 1 136.0404 -0.14 + 145.0408 C8H5N2O- 1 145.0407 0.25 + 146.0485 C8H6N2O- 1 146.0486 -0.35 + 147.0568 C8H7N2O- 1 147.0564 2.58 + 148.028 C7H4N2O2- 1 148.0278 1.2 + 152.023 C6H4N2O3- 1 152.0227 1.92 + 158.0485 C9H6N2O- 1 158.0486 -0.37 + 181.0743 C9H11NO3- 1 181.0744 -0.67 + 211.0724 C9H11N2O4- 1 211.0724 -0.27 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 121.0411 210488.5 4 + 122.0247 17905926 342 + 132.0328 962329.8 18 + 133.0407 212386.1 4 + 136.0404 417486.2 7 + 145.0408 1925202.9 36 + 146.0485 9449247 180 + 147.0568 322066.9 6 + 148.028 853170.3 16 + 152.023 558117.5 10 + 158.0485 481819 9 + 181.0743 11807114 225 + 211.0724 52221040 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198352.txt b/Eawag/MSBNK-Eawag-EQ01198352.txt new file mode 100644 index 00000000000..57020c82b11 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198352.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01198352 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-236 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.691 min +MS$FOCUSED_ION: BASE_PEAK 211.0723 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0724 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-be5ca7a05174cddd313e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0408 C6H5N2O- 1 121.0407 0.4 + 122.0247 C6H4NO2- 1 122.0248 -0.17 + 132.0329 C7H4N2O- 1 132.0329 0.12 + 133.0404 C7H5N2O- 1 133.0407 -2.62 + 136.0404 C7H6NO2- 1 136.0404 -0.03 + 137.0357 C6H5N2O2- 1 137.0357 0.12 + 145.0407 C8H5N2O- 1 145.0407 -0.06 + 146.0485 C8H6N2O- 1 146.0486 -0.46 + 147.0565 C8H7N2O- 1 147.0564 1.02 + 148.0278 C7H4N2O2- 1 148.0278 -0.24 + 152.0228 C6H4N2O3- 1 152.0227 0.51 + 158.0487 C9H6N2O- 1 158.0486 0.59 + 181.0744 C9H11NO3- 1 181.0744 -0.33 + 211.0723 C9H11N2O4- 1 211.0724 -0.42 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 121.0408 312716.5 5 + 122.0247 59462920 999 + 132.0329 1793560.1 30 + 133.0404 439355.8 7 + 136.0404 1851597.6 31 + 137.0357 348805.4 5 + 145.0407 2673871 44 + 146.0485 13001323 218 + 147.0565 416939.4 7 + 148.0278 1240239.9 20 + 152.0228 3513576.2 59 + 158.0487 1462762.6 24 + 181.0744 6392678 107 + 211.0723 6057381 101 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198353.txt b/Eawag/MSBNK-Eawag-EQ01198353.txt new file mode 100644 index 00000000000..a48e131962f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198353.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01198353 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-236 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.691 min +MS$FOCUSED_ION: BASE_PEAK 211.0723 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0724 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-c52c6e6fe0893d414b63 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9986 C3NO- 1 65.9985 1.18 + 94.0303 C5H4NO- 1 94.0298 4.8 + 119.0251 C6H3N2O- 1 119.0251 -0.18 + 122.0247 C6H4NO2- 1 122.0248 -0.05 + 132.0329 C7H4N2O- 1 132.0329 -0.22 + 133.0408 C7H5N2O- 1 133.0407 0.36 + 136.0403 C7H6NO2- 1 136.0404 -0.7 + 145.0408 C8H5N2O- 1 145.0407 0.78 + 146.0485 C8H6N2O- 1 146.0486 -0.14 + 147.0564 C8H7N2O- 1 147.0564 -0.22 + 148.0277 C7H4N2O2- 1 148.0278 -0.55 + 152.0227 C6H4N2O3- 1 152.0227 -0.09 + 158.0482 C9H6N2O- 1 158.0486 -2.5 + 181.0742 C9H11NO3- 1 181.0744 -1.26 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 65.9986 151571.8 2 + 94.0303 194865.7 2 + 119.0251 351241.2 4 + 122.0247 70474328 999 + 132.0329 1703729.6 24 + 133.0408 149718.6 2 + 136.0403 2834174 40 + 145.0408 1897654.1 26 + 146.0485 7999293 113 + 147.0564 429238.1 6 + 148.0277 593306.1 8 + 152.0227 5041748.5 71 + 158.0482 1335741.5 18 + 181.0742 517797.8 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198354.txt b/Eawag/MSBNK-Eawag-EQ01198354.txt new file mode 100644 index 00000000000..02f1fb6a4c0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198354.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01198354 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-236 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.691 min +MS$FOCUSED_ION: BASE_PEAK 211.0723 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0724 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-8a3c1b3b166293dc8604 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9984 C3NO- 1 65.9985 -1.83 + 80.0141 C4H2NO- 1 80.0142 -1.66 + 94.0299 C5H4NO- 1 94.0298 0.75 + 95.0139 C5H3O2- 1 95.0139 0.33 + 109.0291 C6H5O2- 1 109.0295 -3.29 + 118.0297 C7H4NO- 1 118.0298 -1.05 + 119.0252 C6H3N2O- 1 119.0251 1.29 + 122.0247 C6H4NO2- 1 122.0248 -0.17 + 132.0328 C7H4N2O- 1 132.0329 -0.8 + 136.0403 C7H6NO2- 1 136.0404 -0.81 + 145.0408 C8H5N2O- 1 145.0407 0.78 + 146.0485 C8H6N2O- 1 146.0486 -0.56 + 147.0566 C8H7N2O- 1 147.0564 1.44 + 148.0275 C7H4N2O2- 1 148.0278 -2.1 + 152.0227 C6H4N2O3- 1 152.0227 -0.39 + 158.0483 C9H6N2O- 1 158.0486 -1.82 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 65.9984 339828.8 5 + 80.0141 344729 5 + 94.0299 508257.2 8 + 95.0139 431921.6 7 + 109.0291 372537.2 6 + 118.0297 184208 3 + 119.0252 526286.2 9 + 122.0247 57811060 999 + 132.0328 842644.6 14 + 136.0403 2587763 44 + 145.0408 1303218.4 22 + 146.0485 3016492.5 52 + 147.0566 453622.5 7 + 148.0275 222607 3 + 152.0227 2679442 46 + 158.0483 906092.5 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198355.txt b/Eawag/MSBNK-Eawag-EQ01198355.txt new file mode 100644 index 00000000000..28436c787a1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198355.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01198355 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-236 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.691 min +MS$FOCUSED_ION: BASE_PEAK 211.0723 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0724 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-4cc66cd7d49e9a9793db +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9986 C3NO- 1 65.9985 0.83 + 80.0141 C4H2NO- 1 80.0142 -0.62 + 94.0298 C5H4NO- 1 94.0298 -0.71 + 95.0136 C5H3O2- 1 95.0139 -2.88 + 109.0296 C6H5O2- 1 109.0295 0.69 + 118.0296 C7H4NO- 1 118.0298 -1.63 + 119.0251 C6H3N2O- 1 119.0251 -0.12 + 122.0247 C6H4NO2- 1 122.0248 -0.48 + 132.0331 C7H4N2O- 1 132.0329 1.16 + 136.0407 C7H6NO2- 1 136.0404 1.99 + 145.0402 C8H5N2O- 1 145.0407 -3.43 + 146.0488 C8H6N2O- 1 146.0486 1.42 + 152.0228 C6H4N2O3- 1 152.0227 0.41 + 158.0486 C9H6N2O- 1 158.0486 0.4 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 65.9986 356611.9 7 + 80.0141 1119997.5 24 + 94.0298 1617314.8 35 + 95.0136 950617.1 21 + 109.0296 550123.1 12 + 118.0296 173042.9 3 + 119.0251 397810.3 8 + 122.0247 44890720 999 + 132.0331 945892.6 21 + 136.0407 1626206.5 36 + 145.0402 963798.1 21 + 146.0488 860556.3 19 + 152.0228 673859.1 14 + 158.0486 520319.6 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198356.txt b/Eawag/MSBNK-Eawag-EQ01198356.txt new file mode 100644 index 00000000000..508299a6f31 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198356.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01198356 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-236 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.691 min +MS$FOCUSED_ION: BASE_PEAK 211.0723 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0724 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-2900000000-3f826cf060fe542eff43 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.24 + 52.0192 C3H2N- 1 52.0193 -0.8 + 65.9983 C3NO- 1 65.9985 -3.33 + 66.0349 C4H4N- 1 66.0349 -0.22 + 77.0144 C4HN2- 1 77.0145 -1.85 + 80.0142 C4H2NO- 1 80.0142 -0.33 + 94.0298 C5H4NO- 1 94.0298 0.1 + 95.0139 C5H3O2- 1 95.0139 0.33 + 109.0295 C6H5O2- 1 109.0295 -0.35 + 119.0252 C6H3N2O- 1 119.0251 0.84 + 122.0247 C6H4NO2- 1 122.0248 -0.23 + 132.0329 C7H4N2O- 1 132.0329 -0.45 + 136.0404 C7H6NO2- 1 136.0404 -0.36 + 145.0407 C8H5N2O- 1 145.0407 -0.59 + 146.0483 C8H6N2O- 1 146.0486 -1.61 + 158.0486 C9H6N2O- 1 158.0486 0.3 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 50.0036 152830.5 5 + 52.0192 408372.2 15 + 65.9983 674622.4 25 + 66.0349 287577.6 10 + 77.0144 253681.2 9 + 80.0142 1282719.5 48 + 94.0298 2514978.8 94 + 95.0139 1628994 61 + 109.0295 404293.1 15 + 119.0252 531219.9 19 + 122.0247 26648158 999 + 132.0329 642907.8 24 + 136.0404 607536 22 + 145.0407 982017.8 36 + 146.0483 471872 17 + 158.0486 165857.6 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198357.txt b/Eawag/MSBNK-Eawag-EQ01198357.txt new file mode 100644 index 00000000000..e48382eb30d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198357.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01198357 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-236 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.691 min +MS$FOCUSED_ION: BASE_PEAK 211.0723 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0724 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-7900000000-b03b0809635addf69f05 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 1.67 + 52.0191 C3H2N- 1 52.0193 -2.41 + 65.9985 C3NO- 1 65.9985 -0.21 + 66.035 C4H4N- 1 66.0349 1.4 + 68.9984 C3HO2- 1 68.9982 2.15 + 80.0142 C4H2NO- 1 80.0142 -0.23 + 94.0298 C5H4NO- 1 94.0298 -0.23 + 95.0138 C5H3O2- 1 95.0139 -0.47 + 119.0255 C6H3N2O- 1 119.0251 3.41 + 122.0247 C6H4NO2- 1 122.0248 -0.11 + 132.0329 C7H4N2O- 1 132.0329 0.01 + 145.0411 C8H5N2O- 1 145.0407 2.67 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.0037 208091.1 45 + 52.0191 617610.9 134 + 65.9985 674266.6 146 + 66.035 285791.3 62 + 68.9984 293491.8 63 + 80.0142 355150.7 77 + 94.0298 1587502.4 345 + 95.0138 687252.6 149 + 119.0255 201058.8 43 + 122.0247 4596521 999 + 132.0329 234207.8 50 + 145.0411 406829.4 88 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198358.txt b/Eawag/MSBNK-Eawag-EQ01198358.txt new file mode 100644 index 00000000000..2de14d809a6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198358.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01198358 +RECORD_TITLE: 4-__3-Hydroxypropyl_amino_-3-nitrophenol; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11983 +CH$NAME: 4-__3-Hydroxypropyl_amino_-3-nitrophenol +CH$NAME: 4-Hydroxypropylamino-3-Nitrophenol +CH$NAME: 4-(3-hydroxypropylamino)-3-nitrophenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N2O4 +CH$EXACT_MASS: 212.079706864 +CH$SMILES: C1=CC(=C(C=C1O)[N+](=O)[O-])NCCCO +CH$IUPAC: InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 +CH$LINK: PUBCHEM CID:5463795 +CH$LINK: INCHIKEY VTXBLQLZQLHDIL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 47-236 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.691 min +MS$FOCUSED_ION: BASE_PEAK 211.0723 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0724 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gi0-9100000000-42e502ad994fab0017c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 1.67 + 52.0194 C3H2N- 1 52.0193 1.84 + 65.9985 C3NO- 1 65.9985 0.14 + 68.9983 C3HO2- 1 68.9982 1.15 + 94.0299 C5H4NO- 1 94.0298 0.91 + 95.0141 C5H3O2- 1 95.0139 2.1 + 122.0249 C6H4NO2- 1 122.0248 0.83 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 50.0037 333741.7 408 + 52.0194 483332.2 591 + 65.9985 816716.1 999 + 68.9983 190924.1 233 + 94.0299 420346.1 514 + 95.0141 200265 244 + 122.0249 541824.1 662 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198851.txt b/Eawag/MSBNK-Eawag-EQ01198851.txt new file mode 100644 index 00000000000..5df49d0dc23 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198851.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01198851 +RECORD_TITLE: Arbutin; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11988 +CH$NAME: Arbutin +CH$NAME: 2-Hydroxymethyl-6-(4-hydroxy-phenoxy)-tetrahydro-pyran-3,4,5-triol +CH$NAME: 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16O7 +CH$EXACT_MASS: 272.089602852 +CH$SMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O +CH$IUPAC: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 +CH$LINK: PUBCHEM CID:346 +CH$LINK: INCHIKEY BJRNKVDFDLYUGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.020 min +MS$FOCUSED_ION: BASE_PEAK 317.0877 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.0823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08mi-1910000000-b879204ee529c98c2f96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0139 C2H3O2- 1 59.0139 0.48 + 71.0138 C3H3O2- 1 71.0139 -0.05 + 73.0294 C3H5O2- 1 73.0295 -0.96 + 85.0295 C4H5O2- 1 85.0295 -0.19 + 89.0243 C3H5O3- 1 89.0244 -1.14 + 99.0089 C4H3O3- 1 99.0088 1.46 + 101.0244 C4H5O3- 1 101.0244 -0.6 + 108.0216 C6H4O2- 1 108.0217 -0.29 + 109.0295 C6H5O2- 1 109.0295 -0.35 + 113.0243 C5H5O3- 1 113.0244 -0.88 + 121.0293 C7H5O2- 1 121.0295 -1.28 + 123.0448 C7H7O2- 1 123.0452 -2.85 + 143.0352 C6H7O4- 1 143.035 1.33 + 151.04 C8H7O3- 1 151.0401 -0.36 + 159.0298 C6H7O5- 1 159.0299 -0.83 + 161.0455 C6H9O5- 1 161.0455 -0.01 + 163.0403 C9H7O3- 1 163.0401 1.32 + 271.0824 C12H15O7- 1 271.0823 0.22 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 59.0139 25006.6 16 + 71.0138 342118.8 223 + 73.0294 89879.5 58 + 85.0295 63495.5 41 + 89.0243 59448.4 38 + 99.0089 31880.7 20 + 101.0244 365446.2 238 + 108.0216 382261.2 249 + 109.0295 581460 379 + 113.0243 248201.9 162 + 121.0293 30899.6 20 + 123.0448 13341.4 8 + 143.0352 76155.6 49 + 151.04 279892.6 182 + 159.0298 138612.4 90 + 161.0455 1529234 999 + 163.0403 69032 45 + 271.0824 759477.1 496 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198852.txt b/Eawag/MSBNK-Eawag-EQ01198852.txt new file mode 100644 index 00000000000..0e504e4d2b8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198852.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01198852 +RECORD_TITLE: Arbutin; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11988 +CH$NAME: Arbutin +CH$NAME: 2-Hydroxymethyl-6-(4-hydroxy-phenoxy)-tetrahydro-pyran-3,4,5-triol +CH$NAME: 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16O7 +CH$EXACT_MASS: 272.089602852 +CH$SMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O +CH$IUPAC: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 +CH$LINK: PUBCHEM CID:346 +CH$LINK: INCHIKEY BJRNKVDFDLYUGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.020 min +MS$FOCUSED_ION: BASE_PEAK 317.0877 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.0823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-1900000000-0c0d1fbc8ac1ab8ddbfe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0138 C2H3O2- 1 59.0139 -1.39 + 71.0138 C3H3O2- 1 71.0139 -0.05 + 73.0296 C3H5O2- 1 73.0295 1.12 + 83.0141 C4H3O2- 1 83.0139 2.93 + 85.0295 C4H5O2- 1 85.0295 -0.55 + 89.0245 C3H5O3- 1 89.0244 0.57 + 95.014 C5H3O2- 1 95.0139 1.38 + 99.0087 C4H3O3- 1 99.0088 -0.62 + 101.0244 C4H5O3- 1 101.0244 -0.38 + 108.0217 C6H4O2- 1 108.0217 -0.15 + 109.0295 C6H5O2- 1 109.0295 -0.42 + 113.0244 C5H5O3- 1 113.0244 0.13 + 121.0296 C7H5O2- 1 121.0295 0.8 + 123.045 C7H7O2- 1 123.0452 -0.93 + 133.0293 C8H5O2- 1 133.0295 -1.34 + 143.0344 C6H7O4- 1 143.035 -4.22 + 151.0401 C8H7O3- 1 151.0401 0.25 + 159.03 C6H7O5- 1 159.0299 0.71 + 161.0455 C6H9O5- 1 161.0455 -0.01 + 163.0401 C9H7O3- 1 163.0401 0.48 + 271.0824 C12H15O7- 1 271.0823 0.44 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 59.0138 45946.4 18 + 71.0138 281182.4 114 + 73.0296 90043.5 36 + 83.0141 20499.4 8 + 85.0295 104550.8 42 + 89.0245 23478.7 9 + 95.014 19151.9 7 + 99.0087 33813.2 13 + 101.0244 236095.6 96 + 108.0217 2448911.5 999 + 109.0295 575441.3 234 + 113.0244 181523 74 + 121.0296 37566 15 + 123.045 84149.3 34 + 133.0293 49057.3 20 + 143.0344 13138 5 + 151.0401 264210.5 107 + 159.03 40712.7 16 + 161.0455 134034.8 54 + 163.0401 114719.8 46 + 271.0824 17797.3 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198853.txt b/Eawag/MSBNK-Eawag-EQ01198853.txt new file mode 100644 index 00000000000..1ff68127075 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198853.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01198853 +RECORD_TITLE: Arbutin; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11988 +CH$NAME: Arbutin +CH$NAME: 2-Hydroxymethyl-6-(4-hydroxy-phenoxy)-tetrahydro-pyran-3,4,5-triol +CH$NAME: 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16O7 +CH$EXACT_MASS: 272.089602852 +CH$SMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O +CH$IUPAC: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 +CH$LINK: PUBCHEM CID:346 +CH$LINK: INCHIKEY BJRNKVDFDLYUGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.020 min +MS$FOCUSED_ION: BASE_PEAK 317.0877 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.0823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-361c75b9b88402ddd141 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0189 C3H3O- 1 55.0189 -0.24 + 57.0346 C3H5O- 1 57.0346 0.93 + 59.0138 C2H3O2- 1 59.0139 -0.1 + 71.0138 C3H3O2- 1 71.0139 -0.26 + 73.0294 C3H5O2- 1 73.0295 -1.28 + 83.014 C4H3O2- 1 83.0139 1.92 + 85.0294 C4H5O2- 1 85.0295 -1.45 + 95.0137 C5H3O2- 1 95.0139 -1.83 + 101.0241 C4H5O3- 1 101.0244 -3.4 + 108.0216 C6H4O2- 1 108.0217 -0.29 + 109.0295 C6H5O2- 1 109.0295 0.34 + 113.0246 C5H5O3- 1 113.0244 1.48 + 121.0294 C7H5O2- 1 121.0295 -0.46 + 123.0449 C7H7O2- 1 123.0452 -1.92 + 133.0295 C8H5O2- 1 133.0295 -0.08 + 135.0449 C8H7O2- 1 135.0452 -1.87 + 151.0397 C8H7O3- 1 151.0401 -2.28 + 163.0406 C9H7O3- 1 163.0401 3.1 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 55.0189 26380.8 8 + 57.0346 16981.4 5 + 59.0138 44122.8 13 + 71.0138 159612.3 48 + 73.0294 45919.7 13 + 83.014 25989.4 7 + 85.0294 89497 27 + 95.0137 28419.8 8 + 101.0241 69902 21 + 108.0216 3292061 999 + 109.0295 354447.9 107 + 113.0246 54254.7 16 + 121.0294 37120.8 11 + 123.0449 72534.7 22 + 133.0295 46699.5 14 + 135.0449 17637.7 5 + 151.0397 35655.1 10 + 163.0406 47717.5 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198854.txt b/Eawag/MSBNK-Eawag-EQ01198854.txt new file mode 100644 index 00000000000..b0427bb4b8e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198854.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01198854 +RECORD_TITLE: Arbutin; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11988 +CH$NAME: Arbutin +CH$NAME: 2-Hydroxymethyl-6-(4-hydroxy-phenoxy)-tetrahydro-pyran-3,4,5-triol +CH$NAME: 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16O7 +CH$EXACT_MASS: 272.089602852 +CH$SMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O +CH$IUPAC: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 +CH$LINK: PUBCHEM CID:346 +CH$LINK: INCHIKEY BJRNKVDFDLYUGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.020 min +MS$FOCUSED_ION: BASE_PEAK 317.0877 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.0823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-b1b986a6d1c4a923ee0f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0188 C3H3O- 1 55.0189 -2.25 + 59.0138 C2H3O2- 1 59.0139 -1.07 + 71.0138 C3H3O2- 1 71.0139 -0.05 + 73.0295 C3H5O2- 1 73.0295 0.5 + 85.0294 C4H5O2- 1 85.0295 -0.82 + 95.0138 C5H3O2- 1 95.0139 -0.47 + 101.0245 C4H5O3- 1 101.0244 1.13 + 108.0216 C6H4O2- 1 108.0217 -0.29 + 109.0295 C6H5O2- 1 109.0295 -0.08 + 123.0452 C7H7O2- 1 123.0452 0.31 + 133.0293 C8H5O2- 1 133.0295 -1.68 + 134.037 C8H6O2- 1 134.0373 -2.12 + 135.0452 C8H7O2- 1 135.0452 0.62 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 55.0188 27265.9 7 + 59.0138 34609.9 9 + 71.0138 95271.1 26 + 73.0295 35754 10 + 85.0294 58794 16 + 95.0138 13319.9 3 + 101.0245 13592.4 3 + 108.0216 3526855.8 999 + 109.0295 253845.1 71 + 123.0452 48156.1 13 + 133.0293 30602.1 8 + 134.037 14520.4 4 + 135.0452 15357.2 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198855.txt b/Eawag/MSBNK-Eawag-EQ01198855.txt new file mode 100644 index 00000000000..81983eaa559 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198855.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01198855 +RECORD_TITLE: Arbutin; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11988 +CH$NAME: Arbutin +CH$NAME: 2-Hydroxymethyl-6-(4-hydroxy-phenoxy)-tetrahydro-pyran-3,4,5-triol +CH$NAME: 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16O7 +CH$EXACT_MASS: 272.089602852 +CH$SMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O +CH$IUPAC: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 +CH$LINK: PUBCHEM CID:346 +CH$LINK: INCHIKEY BJRNKVDFDLYUGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.020 min +MS$FOCUSED_ION: BASE_PEAK 317.0877 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.0823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-fd356d64b9132ee5c16f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0189 C3H3O- 1 55.0189 -0.31 + 59.0137 C2H3O2- 1 59.0139 -2.36 + 71.0139 C3H3O2- 1 71.0139 0.38 + 85.0291 C4H5O2- 1 85.0295 -4.86 + 108.0216 C6H4O2- 1 108.0217 -0.5 + 109.0295 C6H5O2- 1 109.0295 -0.35 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.0189 24028.5 7 + 59.0137 21429.4 6 + 71.0139 47594.5 14 + 85.0291 18327.9 5 + 108.0216 3282232.5 999 + 109.0295 146365.4 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198856.txt b/Eawag/MSBNK-Eawag-EQ01198856.txt new file mode 100644 index 00000000000..dc89dd33ced --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198856.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01198856 +RECORD_TITLE: Arbutin; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11988 +CH$NAME: Arbutin +CH$NAME: 2-Hydroxymethyl-6-(4-hydroxy-phenoxy)-tetrahydro-pyran-3,4,5-triol +CH$NAME: 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16O7 +CH$EXACT_MASS: 272.089602852 +CH$SMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O +CH$IUPAC: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 +CH$LINK: PUBCHEM CID:346 +CH$LINK: INCHIKEY BJRNKVDFDLYUGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.020 min +MS$FOCUSED_ION: BASE_PEAK 317.0877 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.0823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-f35ede9b0d909c9c356a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0188 C3H3O- 1 55.0189 -2.6 + 59.0138 C2H3O2- 1 59.0139 -1 + 71.0138 C3H3O2- 1 71.0139 -1.23 + 108.0216 C6H4O2- 1 108.0217 -0.64 + 109.0294 C6H5O2- 1 109.0295 -0.49 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0188 24548.2 9 + 59.0138 10727.7 4 + 71.0138 20007.7 7 + 108.0216 2627926.2 999 + 109.0294 77712.9 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198857.txt b/Eawag/MSBNK-Eawag-EQ01198857.txt new file mode 100644 index 00000000000..e624fd1e281 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198857.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01198857 +RECORD_TITLE: Arbutin; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11988 +CH$NAME: Arbutin +CH$NAME: 2-Hydroxymethyl-6-(4-hydroxy-phenoxy)-tetrahydro-pyran-3,4,5-triol +CH$NAME: 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16O7 +CH$EXACT_MASS: 272.089602852 +CH$SMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O +CH$IUPAC: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 +CH$LINK: PUBCHEM CID:346 +CH$LINK: INCHIKEY BJRNKVDFDLYUGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.020 min +MS$FOCUSED_ION: BASE_PEAK 317.0877 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.0823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-a30d5a96757425adf6cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 108.0216 C6H4O2- 1 108.0217 -0.43 + 109.0298 C6H5O2- 1 109.0295 2.93 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 108.0216 974031.2 999 + 109.0298 16961.6 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198858.txt b/Eawag/MSBNK-Eawag-EQ01198858.txt new file mode 100644 index 00000000000..44ccb290b5e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198858.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01198858 +RECORD_TITLE: Arbutin; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11988 +CH$NAME: Arbutin +CH$NAME: 2-Hydroxymethyl-6-(4-hydroxy-phenoxy)-tetrahydro-pyran-3,4,5-triol +CH$NAME: 2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16O7 +CH$EXACT_MASS: 272.089602852 +CH$SMILES: C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O +CH$IUPAC: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 +CH$LINK: PUBCHEM CID:346 +CH$LINK: INCHIKEY BJRNKVDFDLYUGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.020 min +MS$FOCUSED_ION: BASE_PEAK 317.0877 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.0823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-423be4ed90da182fcba0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 108.0216 C6H4O2- 1 108.0217 -0.29 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 108.0216 244858 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198901.txt b/Eawag/MSBNK-Eawag-EQ01198901.txt new file mode 100644 index 00000000000..784a5e93e7c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198901.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01198901 +RECORD_TITLE: Rimsulfuron_Metabolite_2; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11989 +CH$NAME: Rimsulfuron_Metabolite_2 +CH$NAME: N-(3-(Ethylsulfonyl)-2-pyridinyl)-4,6-dimethoxy-2-pyrimidinamine +CH$NAME: N-(3-ethylsulfonyl-2-pyridinyl)-4,6-dimethoxypyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N4O4S +CH$EXACT_MASS: 324.089225992 +CH$SMILES: CCS(=O)(=O)C1=C(N=CC=C1)NC2=NC(=CC(=N2)OC)OC +CH$IUPAC: InChI=1S/C13H16N4O4S/c1-4-22(18,19)9-6-5-7-14-12(9)17-13-15-10(20-2)8-11(16-13)21-3/h5-8H,4H2,1-3H3,(H,14,15,16,17) +CH$LINK: PUBCHEM CID:177919 +CH$LINK: INCHIKEY AFOZBVKCZXHDER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.297 min +MS$FOCUSED_ION: BASE_PEAK 325.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0009000000-69b81f43f10ee8f6bb2a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 325.0965 C13H17N4O4S+ 1 325.0965 -0.12 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 325.0965 1037108096 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198902.txt b/Eawag/MSBNK-Eawag-EQ01198902.txt new file mode 100644 index 00000000000..f2273083819 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198902.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01198902 +RECORD_TITLE: Rimsulfuron_Metabolite_2; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11989 +CH$NAME: Rimsulfuron_Metabolite_2 +CH$NAME: N-(3-(Ethylsulfonyl)-2-pyridinyl)-4,6-dimethoxy-2-pyrimidinamine +CH$NAME: N-(3-ethylsulfonyl-2-pyridinyl)-4,6-dimethoxypyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N4O4S +CH$EXACT_MASS: 324.089225992 +CH$SMILES: CCS(=O)(=O)C1=C(N=CC=C1)NC2=NC(=CC(=N2)OC)OC +CH$IUPAC: InChI=1S/C13H16N4O4S/c1-4-22(18,19)9-6-5-7-14-12(9)17-13-15-10(20-2)8-11(16-13)21-3/h5-8H,4H2,1-3H3,(H,14,15,16,17) +CH$LINK: PUBCHEM CID:177919 +CH$LINK: INCHIKEY AFOZBVKCZXHDER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.297 min +MS$FOCUSED_ION: BASE_PEAK 325.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0019000000-fec0a690d98e1244e08b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 217.0728 C10H9N4O2+ 2 217.072 3.6 + 231.0873 C11H11N4O2+ 1 231.0877 -1.35 + 232.0955 C11H12N4O2+ 1 232.0955 0.18 + 233.1035 C11H13N4O2+ 1 233.1033 0.72 + 279.0547 C11H11N4O3S+ 2 279.0546 0.37 + 325.0966 C13H17N4O4S+ 1 325.0965 0.26 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 217.0728 5928194 6 + 231.0873 11641598 13 + 232.0955 36556760 42 + 233.1035 23720158 27 + 279.0547 40768148 46 + 325.0966 867755776 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198903.txt b/Eawag/MSBNK-Eawag-EQ01198903.txt new file mode 100644 index 00000000000..494f4d4c12d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198903.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01198903 +RECORD_TITLE: Rimsulfuron_Metabolite_2; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11989 +CH$NAME: Rimsulfuron_Metabolite_2 +CH$NAME: N-(3-(Ethylsulfonyl)-2-pyridinyl)-4,6-dimethoxy-2-pyrimidinamine +CH$NAME: N-(3-ethylsulfonyl-2-pyridinyl)-4,6-dimethoxypyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N4O4S +CH$EXACT_MASS: 324.089225992 +CH$SMILES: CCS(=O)(=O)C1=C(N=CC=C1)NC2=NC(=CC(=N2)OC)OC +CH$IUPAC: InChI=1S/C13H16N4O4S/c1-4-22(18,19)9-6-5-7-14-12(9)17-13-15-10(20-2)8-11(16-13)21-3/h5-8H,4H2,1-3H3,(H,14,15,16,17) +CH$LINK: PUBCHEM CID:177919 +CH$LINK: INCHIKEY AFOZBVKCZXHDER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.297 min +MS$FOCUSED_ION: BASE_PEAK 325.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-003r-0092000000-2d9ce44015f6e6aff8af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.0392 C4H6NO2+ 1 100.0393 -1.39 + 134.0714 C7H8N3+ 2 134.0713 1.03 + 139.0502 C6H7N2O2+ 1 139.0502 0.27 + 201.0774 C10H9N4O+ 2 201.0771 1.44 + 202.0845 C10H10N4O+ 1 202.0849 -2.18 + 203.0928 C10H11N4O+ 2 203.0927 0.25 + 217.0721 C10H9N4O2+ 1 217.072 0.22 + 231.0877 C11H11N4O2+ 1 231.0877 0.37 + 232.0954 C11H12N4O2+ 1 232.0955 -0.21 + 233.1034 C11H13N4O2+ 1 233.1033 0.26 + 279.0548 C11H11N4O3S+ 2 279.0546 0.48 + 297.0648 C11H13N4O4S+ 1 297.0652 -1.27 + 325.0966 C13H17N4O4S+ 1 325.0965 0.45 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 100.0392 5955751 29 + 134.0714 5603923.5 28 + 139.0502 8627573 43 + 201.0774 8719395 43 + 202.0845 12708551 63 + 203.0928 9844981 49 + 217.0721 97439472 489 + 231.0877 178496176 897 + 232.0954 76231880 383 + 233.1034 130198824 654 + 279.0548 181204880 911 + 297.0648 4909885 24 + 325.0966 198686432 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198904.txt b/Eawag/MSBNK-Eawag-EQ01198904.txt new file mode 100644 index 00000000000..2b199186d67 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198904.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ01198904 +RECORD_TITLE: Rimsulfuron_Metabolite_2; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11989 +CH$NAME: Rimsulfuron_Metabolite_2 +CH$NAME: N-(3-(Ethylsulfonyl)-2-pyridinyl)-4,6-dimethoxy-2-pyrimidinamine +CH$NAME: N-(3-ethylsulfonyl-2-pyridinyl)-4,6-dimethoxypyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N4O4S +CH$EXACT_MASS: 324.089225992 +CH$SMILES: CCS(=O)(=O)C1=C(N=CC=C1)NC2=NC(=CC(=N2)OC)OC +CH$IUPAC: InChI=1S/C13H16N4O4S/c1-4-22(18,19)9-6-5-7-14-12(9)17-13-15-10(20-2)8-11(16-13)21-3/h5-8H,4H2,1-3H3,(H,14,15,16,17) +CH$LINK: PUBCHEM CID:177919 +CH$LINK: INCHIKEY AFOZBVKCZXHDER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.297 min +MS$FOCUSED_ION: BASE_PEAK 325.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0190000000-60b9c4342b7647212c7b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0242 C3H3N2O+ 1 83.024 2.07 + 96.0442 C5H6NO+ 1 96.0444 -1.85 + 100.0394 C4H6NO2+ 1 100.0393 1.28 + 120.0558 C6H6N3+ 2 120.0556 1.32 + 134.0712 C7H8N3+ 1 134.0713 -0.79 + 139.05 C6H7N2O2+ 1 139.0502 -1.71 + 144.0559 C8H6N3+ 2 144.0556 1.69 + 149.0823 C7H9N4+ 2 149.0822 1.12 + 157.0614 C6H9N2O3+ 1 157.0608 3.73 + 180.0228 C7H6N3OS+ 1 180.0226 1.19 + 185.0457 C9H5N4O+ 2 185.0458 -0.58 + 187.0615 C9H7N4O+ 2 187.0614 0.11 + 201.077 C10H9N4O+ 2 201.0771 -0.23 + 202.0851 C10H10N4O+ 2 202.0849 1.07 + 203.0927 C10H11N4O+ 2 203.0927 -0.13 + 216.0648 C10H8N4O2+ 2 216.0642 2.82 + 217.0721 C10H9N4O2+ 1 217.072 0.22 + 218.0799 C10H10N4O2+ 1 218.0798 0.16 + 231.0877 C11H11N4O2+ 1 231.0877 0.24 + 232.0957 C11H12N4O2+ 2 232.0955 0.97 + 233.1033 C11H13N4O2+ 1 233.1033 0.13 + 279.0549 C11H11N4O3S+ 2 279.0546 1.02 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 83.0242 1965989.1 5 + 96.0442 2268831.8 6 + 100.0394 10329241 30 + 120.0558 7934817 23 + 134.0712 27991888 82 + 139.05 18981610 56 + 144.0559 3794011.5 11 + 149.0823 6806798.5 20 + 157.0614 3994366.8 11 + 180.0228 4656083 13 + 185.0457 8996914 26 + 187.0615 4955270 14 + 201.077 42564652 125 + 202.0851 7389136.5 21 + 203.0927 14519338 42 + 216.0648 15801479 46 + 217.0721 142573056 420 + 218.0799 3882517.8 11 + 231.0877 338509280 999 + 232.0957 12211518 36 + 233.1033 66344472 195 + 279.0549 59679772 176 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198905.txt b/Eawag/MSBNK-Eawag-EQ01198905.txt new file mode 100644 index 00000000000..68e5ec6855b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198905.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Eawag-EQ01198905 +RECORD_TITLE: Rimsulfuron_Metabolite_2; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11989 +CH$NAME: Rimsulfuron_Metabolite_2 +CH$NAME: N-(3-(Ethylsulfonyl)-2-pyridinyl)-4,6-dimethoxy-2-pyrimidinamine +CH$NAME: N-(3-ethylsulfonyl-2-pyridinyl)-4,6-dimethoxypyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N4O4S +CH$EXACT_MASS: 324.089225992 +CH$SMILES: CCS(=O)(=O)C1=C(N=CC=C1)NC2=NC(=CC(=N2)OC)OC +CH$IUPAC: InChI=1S/C13H16N4O4S/c1-4-22(18,19)9-6-5-7-14-12(9)17-13-15-10(20-2)8-11(16-13)21-3/h5-8H,4H2,1-3H3,(H,14,15,16,17) +CH$LINK: PUBCHEM CID:177919 +CH$LINK: INCHIKEY AFOZBVKCZXHDER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.297 min +MS$FOCUSED_ION: BASE_PEAK 325.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-1590000000-f122a5d554873eff18a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0132 C3H2NO+ 1 68.0131 1.33 + 71.0603 C3H7N2+ 1 71.0604 -1 + 78.0339 C5H4N+ 1 78.0338 1.34 + 83.0126 C4H3O2+ 1 83.0128 -1.94 + 83.0239 C3H3N2O+ 1 83.024 -1.52 + 94.0525 C5H6N2+ 1 94.0525 -0.19 + 95.0605 C5H7N2+ 1 95.0604 1.75 + 96.0443 C5H6NO+ 1 96.0444 -1.45 + 100.0393 C4H6NO2+ 1 100.0393 0.29 + 105.0449 C6H5N2+ 1 105.0447 1.36 + 109.0396 C5H5N2O+ 1 109.0396 -0.16 + 120.0557 C6H6N3+ 1 120.0556 0.24 + 121.0398 C6H5N2O+ 2 121.0396 1.06 + 134.0712 C7H8N3+ 1 134.0713 -0.56 + 139.0503 C6H7N2O2+ 1 139.0502 1.04 + 144.0552 C8H6N3+ 1 144.0556 -2.86 + 148.0741 C7H8N4+ 1 148.0743 -1.47 + 149.0823 C7H9N4+ 2 149.0822 1.12 + 157.0604 C6H9N2O3+ 1 157.0608 -2.58 + 158.0591 C8H6N4+ 2 158.0587 2.72 + 171.0667 C9H7N4+ 2 171.0665 1.09 + 172.0513 C3H12N2O4S+ 3 172.0512 0.31 + 174.0537 C8H6N4O+ 2 174.0536 0.38 + 175.0615 C8H7N4O+ 2 175.0614 0.56 + 180.022 C7H6N3OS+ 1 180.0226 -3.56 + 185.0459 C9H5N4O+ 2 185.0458 0.57 + 186.0527 C9H6N4O+ 1 186.0536 -4.91 + 187.0617 C9H7N4O+ 2 187.0614 1.17 + 188.0696 C9H8N4O+ 2 188.0693 1.66 + 199.0613 C10H7N4O+ 2 199.0614 -0.72 + 201.0771 C10H9N4O+ 2 201.0771 0.3 + 203.0927 C10H11N4O+ 2 203.0927 -0.05 + 215.0565 C10H7N4O2+ 1 215.0564 0.56 + 216.0644 C10H8N4O2+ 1 216.0642 0.92 + 217.0721 C10H9N4O2+ 1 217.072 0.5 + 218.08 C10H10N4O2+ 1 218.0798 0.65 + 231.0878 C11H11N4O2+ 1 231.0877 0.57 + 233.1032 C11H13N4O2+ 1 233.1033 -0.33 + 279.054 C11H11N4O3S+ 1 279.0546 -2.15 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 68.0132 3050212.5 14 + 71.0603 5426584 25 + 78.0339 7488659.5 35 + 83.0126 4618404.5 21 + 83.0239 7830137.5 36 + 94.0525 1722932.2 8 + 95.0605 3122730.8 14 + 96.0443 14524958 68 + 100.0393 14337990 67 + 105.0449 2669255 12 + 109.0396 2980122.2 13 + 120.0557 23303606 109 + 121.0398 5037165.5 23 + 134.0712 41861068 196 + 139.0503 20012268 93 + 144.0552 8789053 41 + 148.0741 6878513 32 + 149.0823 14121870 66 + 157.0604 4553315 21 + 158.0591 2386231.8 11 + 171.0667 12111866 56 + 172.0513 1901346.1 8 + 174.0537 7036748 32 + 175.0615 5268595.5 24 + 180.022 8170075.5 38 + 185.0459 38025384 178 + 186.0527 7354210 34 + 187.0617 12056448 56 + 188.0696 30040008 140 + 199.0613 4289755.5 20 + 201.0771 47100992 220 + 203.0927 11998720 56 + 215.0565 8262394 38 + 216.0644 36917196 172 + 217.0721 72772536 340 + 218.08 1959769.1 9 + 231.0878 213292944 999 + 233.1032 12798980 59 + 279.054 6319190.5 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198906.txt b/Eawag/MSBNK-Eawag-EQ01198906.txt new file mode 100644 index 00000000000..5b052c9fc8c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198906.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-Eawag-EQ01198906 +RECORD_TITLE: Rimsulfuron_Metabolite_2; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11989 +CH$NAME: Rimsulfuron_Metabolite_2 +CH$NAME: N-(3-(Ethylsulfonyl)-2-pyridinyl)-4,6-dimethoxy-2-pyrimidinamine +CH$NAME: N-(3-ethylsulfonyl-2-pyridinyl)-4,6-dimethoxypyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N4O4S +CH$EXACT_MASS: 324.089225992 +CH$SMILES: CCS(=O)(=O)C1=C(N=CC=C1)NC2=NC(=CC(=N2)OC)OC +CH$IUPAC: InChI=1S/C13H16N4O4S/c1-4-22(18,19)9-6-5-7-14-12(9)17-13-15-10(20-2)8-11(16-13)21-3/h5-8H,4H2,1-3H3,(H,14,15,16,17) +CH$LINK: PUBCHEM CID:177919 +CH$LINK: INCHIKEY AFOZBVKCZXHDER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.297 min +MS$FOCUSED_ION: BASE_PEAK 325.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0019-2930000000-291c50ce1c8e51433357 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -1.05 + 58.0289 C2H4NO+ 1 58.0287 2.19 + 68.0132 C3H2NO+ 1 68.0131 1.44 + 68.9971 C3HO2+ 1 68.9971 0.01 + 71.0604 C3H7N2+ 1 71.0604 -0.25 + 78.0339 C5H4N+ 1 78.0338 0.76 + 79.0416 C5H5N+ 1 79.0417 -0.85 + 81.0448 C4H5N2+ 1 81.0447 0.33 + 82.0289 C4H4NO+ 1 82.0287 2.11 + 83.0129 C4H3O2+ 1 83.0128 1.92 + 83.0238 C3H3N2O+ 1 83.024 -1.98 + 93.0086 C4HN2O+ 1 93.0083 3.16 + 94.0526 C5H6N2+ 1 94.0525 0.05 + 95.0605 C5H7N2+ 1 95.0604 1.27 + 96.0444 C5H6NO+ 1 96.0444 0.14 + 100.0391 C4H6NO2+ 1 100.0393 -2 + 105.0448 C6H5N2+ 1 105.0447 1.07 + 107.0604 C6H7N2+ 1 107.0604 0.3 + 109.0397 C5H5N2O+ 1 109.0396 0.47 + 119.0478 C6H5N3+ 1 119.0478 -0.22 + 120.0556 C6H6N3+ 1 120.0556 -0.52 + 121.0395 C6H5N2O+ 1 121.0396 -0.83 + 130.0402 C7H4N3+ 2 130.04 1.96 + 131.0478 C7H5N3+ 1 131.0478 0.1 + 132.0562 C7H6N3+ 2 132.0556 4.38 + 134.059 C6H6N4+ 2 134.0587 2.08 + 134.0712 C7H8N3+ 1 134.0713 -0.45 + 137.0346 C6H5N2O2+ 1 137.0346 0.03 + 139.0503 C6H7N2O2+ 1 139.0502 0.71 + 144.0553 C8H6N3+ 1 144.0556 -1.91 + 145.0513 C7H5N4+ 2 145.0509 3.08 + 148.0741 C7H8N4+ 1 148.0743 -1.36 + 149.0824 C7H9N4+ 2 149.0822 1.32 + 158.0586 C8H6N4+ 2 158.0587 -0.37 + 159.0666 C8H7N4+ 2 159.0665 0.7 + 161.046 C7H5N4O+ 2 161.0458 1.43 + 171.0666 C9H7N4+ 2 171.0665 0.29 + 172.0511 C3H12N2O4S+ 3 172.0512 -1.02 + 173.0456 C8H5N4O+ 2 173.0458 -0.96 + 174.0535 C8H6N4O+ 2 174.0536 -0.68 + 180.0234 C7H6N3OS+ 2 180.0226 4.24 + 185.0458 C9H5N4O+ 2 185.0458 0.16 + 186.0534 C9H6N4O+ 1 186.0536 -1.3 + 187.0613 C9H7N4O+ 2 187.0614 -0.87 + 188.0692 C9H8N4O+ 2 188.0693 -0.36 + 199.0624 C10H7N4O+ 3 199.0614 4.64 + 201.0772 C10H9N4O+ 2 201.0771 0.6 + 215.0558 C10H7N4O2+ 1 215.0564 -2.35 + 216.0646 C10H8N4O2+ 2 216.0642 2.12 + 217.072 C10H9N4O2+ 1 217.072 -0.06 + 231.0877 C11H11N4O2+ 1 231.0877 0.17 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 54.0338 3172944.8 50 + 58.0289 2769710 44 + 68.0132 6846957.5 109 + 68.9971 4293725 68 + 71.0604 5648534.5 89 + 78.0339 18537432 295 + 79.0416 2186978.2 34 + 81.0448 3554955.5 56 + 82.0289 4343645 69 + 83.0129 5581417 88 + 83.0238 17150242 273 + 93.0086 3470260.8 55 + 94.0526 5897174.5 93 + 95.0605 1985659.4 31 + 96.0444 34437708 548 + 100.0391 15701631 250 + 105.0448 10934370 174 + 107.0604 3383880 53 + 109.0397 5999925 95 + 119.0478 7571356 120 + 120.0556 37401824 595 + 121.0395 4263440 67 + 130.0402 3027169.5 48 + 131.0478 2938788.5 46 + 132.0562 2857913.8 45 + 134.059 4176302.5 66 + 134.0712 43272068 689 + 137.0346 2139013.5 34 + 139.0503 13927524 221 + 144.0553 10339915 164 + 145.0513 3781559.2 60 + 148.0741 9157891 145 + 149.0824 15459725 246 + 158.0586 8488232 135 + 159.0666 7808090 124 + 161.046 6767417 107 + 171.0666 18965118 302 + 172.0511 2556334.5 40 + 173.0456 3259515.8 51 + 174.0535 14818769 236 + 180.0234 3663174.2 58 + 185.0458 58962696 939 + 186.0534 21371736 340 + 187.0613 15510601 247 + 188.0692 43173060 687 + 199.0624 3190313.5 50 + 201.0772 28675522 456 + 215.0558 12723668 202 + 216.0646 20216504 321 + 217.072 23436050 373 + 231.0877 62724268 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198907.txt b/Eawag/MSBNK-Eawag-EQ01198907.txt new file mode 100644 index 00000000000..34a952845a6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198907.txt @@ -0,0 +1,163 @@ +ACCESSION: MSBNK-Eawag-EQ01198907 +RECORD_TITLE: Rimsulfuron_Metabolite_2; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11989 +CH$NAME: Rimsulfuron_Metabolite_2 +CH$NAME: N-(3-(Ethylsulfonyl)-2-pyridinyl)-4,6-dimethoxy-2-pyrimidinamine +CH$NAME: N-(3-ethylsulfonyl-2-pyridinyl)-4,6-dimethoxypyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N4O4S +CH$EXACT_MASS: 324.089225992 +CH$SMILES: CCS(=O)(=O)C1=C(N=CC=C1)NC2=NC(=CC(=N2)OC)OC +CH$IUPAC: InChI=1S/C13H16N4O4S/c1-4-22(18,19)9-6-5-7-14-12(9)17-13-15-10(20-2)8-11(16-13)21-3/h5-8H,4H2,1-3H3,(H,14,15,16,17) +CH$LINK: PUBCHEM CID:177919 +CH$LINK: INCHIKEY AFOZBVKCZXHDER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.297 min +MS$FOCUSED_ION: BASE_PEAK 325.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-003b-7900000000-cb15d203015a5713316c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.65 + 54.0339 C3H4N+ 1 54.0338 0.93 + 55.0179 C3H3O+ 1 55.0178 0.53 + 58.0289 C2H4NO+ 1 58.0287 2.26 + 64.0183 C4H2N+ 1 64.0182 1.73 + 67.0291 C3H3N2+ 1 67.0291 0.97 + 67.0416 C4H5N+ 1 67.0417 -1.46 + 68.0131 C3H2NO+ 1 68.0131 -0.24 + 68.9971 C3HO2+ 1 68.9971 0.12 + 70.0286 C3H4NO+ 1 70.0287 -1.43 + 71.0604 C3H7N2+ 1 71.0604 0.82 + 78.0338 C5H4N+ 1 78.0338 -0.02 + 79.0417 C5H5N+ 1 79.0417 0.99 + 80.0372 C4H4N2+ 1 80.0369 3.63 + 81.0449 C4H5N2+ 1 81.0447 2.68 + 82.0288 C4H4NO+ 1 82.0287 0.81 + 83.0129 C4H3O2+ 1 83.0128 2.29 + 83.0239 C3H3N2O+ 1 83.024 -0.96 + 92.0369 C5H4N2+ 1 92.0369 -0.32 + 93.0083 C4HN2O+ 1 93.0083 -0.86 + 93.0447 C5H5N2+ 1 93.0447 -0.05 + 94.0526 C5H6N2+ 1 94.0525 0.13 + 95.0604 C5H7N2+ 1 95.0604 0.79 + 96.0444 C5H6NO+ 1 96.0444 -0.18 + 100.0394 C4H6NO2+ 1 100.0393 1.13 + 103.0294 C6H3N2+ 2 103.0291 2.99 + 104.0371 C6H4N2+ 2 104.0369 2.02 + 105.0446 C6H5N2+ 1 105.0447 -1.25 + 107.0606 C6H7N2+ 2 107.0604 2.22 + 109.0399 C5H5N2O+ 1 109.0396 2.29 + 117.0323 C6H3N3+ 2 117.0321 1.32 + 118.0406 H10N2O3S+ 1 118.0407 -0.85 + 119.0478 C6H5N3+ 1 119.0478 -0.15 + 120.0556 C6H6N3+ 1 120.0556 0.18 + 121.0399 C6H5N2O+ 2 121.0396 2.07 + 130.0401 C7H4N3+ 2 130.04 0.79 + 131.0478 C7H5N3+ 1 131.0478 -0.25 + 132.0557 C7H6N3+ 2 132.0556 0.8 + 134.0587 C6H6N4+ 2 134.0587 0.37 + 134.0714 C7H8N3+ 2 134.0713 1.15 + 136.0505 C6H6N3O+ 1 136.0505 -0.14 + 137.0346 C6H5N2O2+ 1 137.0346 0.03 + 139.0503 C6H7N2O2+ 1 139.0502 0.38 + 144.0558 C8H6N3+ 2 144.0556 1.37 + 145.0507 C7H5N4+ 1 145.0509 -1.34 + 147.0665 C7H7N4+ 2 147.0665 0.17 + 148.0506 C7H6N3O+ 2 148.0505 0.12 + 148.0746 C7H8N4+ 2 148.0743 1.62 + 149.0823 C7H9N4+ 2 149.0822 0.71 + 157.0507 C8H5N4+ 1 157.0509 -1.27 + 158.0585 C8H6N4+ 1 158.0587 -1.34 + 161.0459 C7H5N4O+ 2 161.0458 0.77 + 171.0667 C9H7N4+ 2 171.0665 1.09 + 173.0453 C8H5N4O+ 1 173.0458 -3.08 + 174.0536 C8H6N4O+ 2 174.0536 0.03 + 175.0613 C8H7N4O+ 2 175.0614 -0.83 + 185.0458 C9H5N4O+ 2 185.0458 0.16 + 186.0539 C9H6N4O+ 2 186.0536 1.4 + 188.0696 C9H8N4O+ 2 188.0693 1.83 + 215.0569 C10H7N4O2+ 2 215.0564 2.61 +PK$NUM_PEAK: 60 +PK$PEAK: m/z int. rel.int. + 51.023 4880485.5 60 + 54.0339 5496431 68 + 55.0179 2927535 36 + 58.0289 3695977 45 + 64.0183 3217768.8 39 + 67.0291 4465379.5 55 + 67.0416 7654554 94 + 68.0131 11770547 146 + 68.9971 7429032 92 + 70.0286 2723151.2 33 + 71.0604 3108173 38 + 78.0338 52599396 652 + 79.0417 8405778 104 + 80.0372 3546502.5 44 + 81.0449 8195468 101 + 82.0288 6322904.5 78 + 83.0129 3707648.8 46 + 83.0239 19682352 244 + 92.0369 6883017.5 85 + 93.0083 9786720 121 + 93.0447 8180143 101 + 94.0526 7221564.5 89 + 95.0604 2423675.8 30 + 96.0444 80499840 999 + 100.0394 6438929 79 + 103.0294 5282242 65 + 104.0371 6287677 78 + 105.0446 14034153 174 + 107.0606 3179523.2 39 + 109.0399 4116600.5 51 + 117.0323 3452030.8 42 + 118.0406 7900614 98 + 119.0478 18957766 235 + 120.0556 34310212 425 + 121.0399 10587488 131 + 130.0401 17195956 213 + 131.0478 6202845.5 76 + 132.0557 6597054 81 + 134.0587 13906257 172 + 134.0714 16244198 201 + 136.0505 3308767.2 41 + 137.0346 2884178.5 35 + 139.0503 2891967.2 35 + 144.0558 10432777 129 + 145.0507 12288799 152 + 147.0665 5493196 68 + 148.0506 6938883.5 86 + 148.0746 5846493 72 + 149.0823 4181423.5 51 + 157.0507 28651140 355 + 158.0585 12091354 150 + 161.0459 7348338.5 91 + 171.0667 4590193.5 56 + 173.0453 2958193.2 36 + 174.0536 5427891.5 67 + 175.0613 10404230 129 + 185.0458 18878840 234 + 186.0539 24625660 305 + 188.0696 6541327.5 81 + 215.0569 5698284 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198908.txt b/Eawag/MSBNK-Eawag-EQ01198908.txt new file mode 100644 index 00000000000..fe08ab5d150 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198908.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-Eawag-EQ01198908 +RECORD_TITLE: Rimsulfuron_Metabolite_2; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11989 +CH$NAME: Rimsulfuron_Metabolite_2 +CH$NAME: N-(3-(Ethylsulfonyl)-2-pyridinyl)-4,6-dimethoxy-2-pyrimidinamine +CH$NAME: N-(3-ethylsulfonyl-2-pyridinyl)-4,6-dimethoxypyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N4O4S +CH$EXACT_MASS: 324.089225992 +CH$SMILES: CCS(=O)(=O)C1=C(N=CC=C1)NC2=NC(=CC(=N2)OC)OC +CH$IUPAC: InChI=1S/C13H16N4O4S/c1-4-22(18,19)9-6-5-7-14-12(9)17-13-15-10(20-2)8-11(16-13)21-3/h5-8H,4H2,1-3H3,(H,14,15,16,17) +CH$LINK: PUBCHEM CID:177919 +CH$LINK: INCHIKEY AFOZBVKCZXHDER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.297 min +MS$FOCUSED_ION: BASE_PEAK 325.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002b-9400000000-43c1bff8f4e8b0a1e92d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 2.05 + 51.0229 C4H3+ 1 51.0229 -1.29 + 52.0183 C3H2N+ 1 52.0182 3.11 + 54.0339 C3H4N+ 1 54.0338 1.43 + 55.018 C3H3O+ 1 55.0178 2.96 + 56.0131 C2H2NO+ 1 56.0131 -0.52 + 58.0287 C2H4NO+ 1 58.0287 0.15 + 64.0182 C4H2N+ 1 64.0182 0.66 + 65.0135 C3HN2+ 1 65.0134 1.82 + 66.0339 C4H4N+ 1 66.0338 0.42 + 67.0291 C3H3N2+ 1 67.0291 0.74 + 67.0416 C4H5N+ 1 67.0417 -0.66 + 68.0129 C3H2NO+ 1 68.0131 -2.15 + 68.9971 C3HO2+ 1 68.9971 -0.43 + 76.0182 C5H2N+ 1 76.0182 0.78 + 77.0258 C5H3N+ 1 77.026 -3.24 + 78.0338 C5H4N+ 1 78.0338 -0.32 + 79.0418 C5H5N+ 1 79.0417 1.66 + 80.0369 C4H4N2+ 1 80.0369 -0.57 + 81.0447 C4H5N2+ 1 81.0447 -0.8 + 82.0289 C4H4NO+ 1 82.0287 2.39 + 83.0239 C3H3N2O+ 1 83.024 -1.24 + 91.029 C5H3N2+ 1 91.0291 -0.6 + 92.0369 C5H4N2+ 1 92.0369 0.18 + 93.0082 C4HN2O+ 1 93.0083 -1.68 + 93.045 C5H5N2+ 1 93.0447 3.06 + 94.0523 C5H6N2+ 1 94.0525 -2.3 + 96.0444 C5H6NO+ 1 96.0444 0.14 + 103.029 C6H3N2+ 1 103.0291 -0.71 + 104.0369 C6H4N2+ 1 104.0369 -0.33 + 105.0447 C6H5N2+ 1 105.0447 -0.45 + 111.0552 C5H7N2O+ 1 111.0553 -1.16 + 117.0322 C6H3N3+ 1 117.0321 0.21 + 118.0402 H10N2O3S+ 2 118.0407 -4.15 + 119.0477 C6H5N3+ 1 119.0478 -0.86 + 120.0554 C6H6N3+ 1 120.0556 -1.92 + 121.04 C6H5N2O+ 2 121.0396 2.7 + 131.0481 C7H5N3+ 2 131.0478 2.31 + 132.0561 C7H6N3+ 2 132.0556 3.92 + 134.0586 C6H6N4+ 1 134.0587 -0.65 + 136.0506 C6H6N3O+ 2 136.0505 0.43 + 144.056 C8H6N3+ 2 144.0556 2.75 + 145.0511 C7H5N4+ 2 145.0509 1.61 + 147.0668 C7H7N4+ 2 147.0665 2.03 + 148.0509 C7H6N3O+ 2 148.0505 2.18 + 157.051 C8H5N4+ 2 157.0509 0.97 + 158.0592 C8H6N4+ 2 158.0587 3.2 + 159.0666 C8H7N4+ 2 159.0665 0.7 + 161.046 C7H5N4O+ 2 161.0458 1.34 + 175.061 C8H7N4O+ 1 175.0614 -2.4 + 186.0538 C9H6N4O+ 2 186.0536 0.99 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 50.0152 2101792.2 26 + 51.0229 19708780 247 + 52.0183 3859682 48 + 54.0339 7285940 91 + 55.018 1940724.6 24 + 56.0131 2161681.5 27 + 58.0287 2645668.5 33 + 64.0182 13506551 169 + 65.0135 3159126.5 39 + 66.0339 1693698.8 21 + 67.0291 4185072 52 + 67.0416 15681212 196 + 68.0129 12779799 160 + 68.9971 7084887.5 88 + 76.0182 3764375.5 47 + 77.0258 2684039.5 33 + 78.0338 79270704 995 + 79.0418 8509989 106 + 80.0369 3301031 41 + 81.0447 8317571 104 + 82.0289 8876198 111 + 83.0239 13237804 166 + 91.029 5627539 70 + 92.0369 16173469 203 + 93.0082 9905992 124 + 93.045 8391612 105 + 94.0523 3622541 45 + 96.0444 79564336 999 + 103.029 11516870 144 + 104.0369 9730147 122 + 105.0447 6519035 81 + 111.0552 2451440 30 + 117.0322 5748605.5 72 + 118.0402 10229077 128 + 119.0477 17481616 219 + 120.0554 19763598 248 + 121.04 14653887 183 + 131.0481 2176383.2 27 + 132.0561 4673107 58 + 134.0586 9725950 122 + 136.0506 5772400.5 72 + 144.056 2250214.5 28 + 145.0511 6593740 82 + 147.0668 3953608 49 + 148.0509 3527946.8 44 + 157.051 16284417 204 + 158.0592 6318047 79 + 159.0666 6033157 75 + 161.046 3031326.5 38 + 175.061 2310870.8 29 + 186.0538 7329341.5 92 +// diff --git a/Eawag/MSBNK-Eawag-EQ01198909.txt b/Eawag/MSBNK-Eawag-EQ01198909.txt new file mode 100644 index 00000000000..8ffd1d40f9e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01198909.txt @@ -0,0 +1,119 @@ +ACCESSION: MSBNK-Eawag-EQ01198909 +RECORD_TITLE: Rimsulfuron_Metabolite_2; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11989 +CH$NAME: Rimsulfuron_Metabolite_2 +CH$NAME: N-(3-(Ethylsulfonyl)-2-pyridinyl)-4,6-dimethoxy-2-pyrimidinamine +CH$NAME: N-(3-ethylsulfonyl-2-pyridinyl)-4,6-dimethoxypyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N4O4S +CH$EXACT_MASS: 324.089225992 +CH$SMILES: CCS(=O)(=O)C1=C(N=CC=C1)NC2=NC(=CC(=N2)OC)OC +CH$IUPAC: InChI=1S/C13H16N4O4S/c1-4-22(18,19)9-6-5-7-14-12(9)17-13-15-10(20-2)8-11(16-13)21-3/h5-8H,4H2,1-3H3,(H,14,15,16,17) +CH$LINK: PUBCHEM CID:177919 +CH$LINK: INCHIKEY AFOZBVKCZXHDER-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.297 min +MS$FOCUSED_ION: BASE_PEAK 325.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fba-9100000000-29b428b10b59813e06ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.9 + 51.0229 C4H3+ 1 51.0229 -0.17 + 52.0182 C3H2N+ 1 52.0182 0.1 + 54.0339 C3H4N+ 1 54.0338 0.86 + 55.0181 C3H3O+ 1 55.0178 4.14 + 64.0182 C4H2N+ 1 64.0182 -0.06 + 65.0137 C3HN2+ 1 65.0134 3.93 + 66.0339 C4H4N+ 1 66.0338 1.58 + 67.0291 C3H3N2+ 1 67.0291 0.06 + 67.0416 C4H5N+ 1 67.0417 -0.32 + 68.0131 C3H2NO+ 1 68.0131 0.09 + 68.9971 C3HO2+ 1 68.9971 -0.21 + 76.0184 C5H2N+ 1 76.0182 2.38 + 77.0261 C5H3N+ 1 77.026 0.92 + 78.0338 C5H4N+ 1 78.0338 0.07 + 79.0417 C5H5N+ 1 79.0417 0.12 + 80.0371 C4H4N2+ 1 80.0369 2.1 + 81.0448 C4H5N2+ 1 81.0447 0.71 + 82.0288 C4H4NO+ 1 82.0287 1.18 + 83.0241 C3H3N2O+ 1 83.024 1.42 + 91.0291 C5H3N2+ 1 91.0291 0.32 + 92.037 C5H4N2+ 1 92.0369 0.76 + 93.0083 C4HN2O+ 1 93.0083 -0.04 + 93.0449 C5H5N2+ 1 93.0447 1.92 + 96.0444 C5H6NO+ 1 96.0444 0.46 + 103.029 C6H3N2+ 1 103.0291 -0.42 + 104.0371 C6H4N2+ 2 104.0369 2.17 + 105.0448 C6H5N2+ 1 105.0447 1.15 + 107.0482 C5H5N3+ 1 107.0478 3.46 + 117.0324 C6H3N3+ 2 117.0321 2.16 + 118.0402 H10N2O3S+ 2 118.0407 -3.95 + 119.0479 C6H5N3+ 1 119.0478 0.49 + 120.0554 C6H6N3+ 1 120.0556 -1.79 + 121.0395 C6H5N2O+ 1 121.0396 -0.89 + 132.0554 C7H6N3+ 1 132.0556 -1.74 + 134.0591 C6H6N4+ 2 134.0587 2.87 + 136.0507 C6H6N3O+ 2 136.0505 1.1 + 157.0508 C8H5N4+ 2 157.0509 -0.2 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 50.0151 10530679 157 + 51.0229 42274968 633 + 52.0182 7313627 109 + 54.0339 5428265.5 81 + 55.0181 3732077.5 55 + 64.0182 24035046 360 + 65.0137 3404857.8 51 + 66.0339 6644341 99 + 67.0291 4453194.5 66 + 67.0416 19649278 294 + 68.0131 12349942 185 + 68.9971 8490006 127 + 76.0184 11679505 174 + 77.0261 5027773.5 75 + 78.0338 66680624 999 + 79.0417 7222826.5 108 + 80.0371 6663690 99 + 81.0448 5054669 75 + 82.0288 6755157 101 + 83.0241 4677014.5 70 + 91.0291 5485523.5 82 + 92.037 29042102 435 + 93.0083 6345687 95 + 93.0449 9307028 139 + 96.0444 56537924 847 + 103.029 12072723 180 + 104.0371 6160749.5 92 + 105.0448 5349637.5 80 + 107.0482 2958980.8 44 + 117.0324 2888994.2 43 + 118.0402 5881617.5 88 + 119.0479 8109060.5 121 + 120.0554 8987206 134 + 121.0395 9240270 138 + 132.0554 1762996.6 26 + 134.0591 3270067 48 + 136.0507 2968127.5 44 + 157.0508 9473078 141 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207901.txt b/Eawag/MSBNK-Eawag-EQ01207901.txt new file mode 100644 index 00000000000..075882d77f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207901.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01207901 +RECORD_TITLE: Itraconazole; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12079 +CH$NAME: Itraconazole +CH$NAME: Itrizole +CH$NAME: 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H38Cl2N8O4 +CH$EXACT_MASS: 704.239307056 +CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl +CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 +CH$LINK: CHEBI 94366 +CH$LINK: PUBCHEM CID:3793 +CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-740 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.925 min +MS$FOCUSED_ION: BASE_PEAK 705.247 +MS$FOCUSED_ION: PRECURSOR_M/Z 705.2466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000000900-8fbeb98786bcd1d554a8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 705.2471 C35H39Cl2N8O4+ 1 705.2466 0.74 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 705.2471 81365720 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207902.txt b/Eawag/MSBNK-Eawag-EQ01207902.txt new file mode 100644 index 00000000000..a9c3841e58e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207902.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01207902 +RECORD_TITLE: Itraconazole; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12079 +CH$NAME: Itraconazole +CH$NAME: Itrizole +CH$NAME: 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H38Cl2N8O4 +CH$EXACT_MASS: 704.239307056 +CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl +CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 +CH$LINK: CHEBI 94366 +CH$LINK: PUBCHEM CID:3793 +CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-740 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.925 min +MS$FOCUSED_ION: BASE_PEAK 705.247 +MS$FOCUSED_ION: PRECURSOR_M/Z 705.2466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0011000900-c944c94a3237a768b8be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0401 C3H4N3+ 1 82.04 1.33 + 146.0968 C10H12N+ 1 146.0964 2.29 + 174.0914 C11H12NO+ 2 174.0913 0.5 + 188.1072 C12H14NO+ 2 188.107 0.89 + 192.1022 C8H17ClN2O+ 3 192.1024 -1.08 + 200.1074 C10H17ClN2+ 2 200.1075 -0.21 + 215.0933 C8H14ClN5+ 4 215.0932 0.24 + 256.004 C10H8Cl2N3O+ 4 256.0039 0.34 + 259.1561 C11H22ClN5+ 5 259.1558 1.1 + 335.1509 C19H19N4O2+ 7 335.1503 1.81 + 336.1473 C12H24Cl2N7+ 6 336.1465 2.33 + 348.1826 C17H25ClN6+ 8 348.1824 0.59 + 393.2152 C15H37Cl2N3O4+ 7 393.2156 -0.87 + 705.2474 C35H39Cl2N8O4+ 1 705.2466 1.18 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 82.0401 88840.8 3 + 146.0968 238956.6 9 + 174.0914 983015.1 39 + 188.1072 228247.7 9 + 192.1022 481012.2 19 + 200.1074 567975.4 23 + 215.0933 100976.4 4 + 256.004 2926803.2 118 + 259.1561 436676.6 17 + 335.1509 896181.2 36 + 336.1473 180198 7 + 348.1826 1468393.5 59 + 393.2152 467087.7 18 + 705.2474 24588276 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207903.txt b/Eawag/MSBNK-Eawag-EQ01207903.txt new file mode 100644 index 00000000000..b61e62edad2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207903.txt @@ -0,0 +1,138 @@ +ACCESSION: MSBNK-Eawag-EQ01207903 +RECORD_TITLE: Itraconazole; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12079 +CH$NAME: Itraconazole +CH$NAME: Itrizole +CH$NAME: 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H38Cl2N8O4 +CH$EXACT_MASS: 704.239307056 +CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl +CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 +CH$LINK: CHEBI 94366 +CH$LINK: PUBCHEM CID:3793 +CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-740 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.925 min +MS$FOCUSED_ION: BASE_PEAK 705.247 +MS$FOCUSED_ION: PRECURSOR_M/Z 705.2466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0zms-0953000000-faa36945dd03e4b09283 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0541 C6H7+ 1 79.0542 -1.08 + 82.0401 C3H4N3+ 1 82.04 1.05 + 105.0699 C8H9+ 1 105.0699 0.58 + 117.0702 C9H9+ 1 117.0699 2.81 + 118.0652 C8H8N+ 1 118.0651 0.56 + 119.073 C8H9N+ 1 119.073 0.25 + 120.0806 C8H10N+ 1 120.0808 -1.71 + 129.0701 C10H9+ 1 129.0699 1.67 + 130.0655 C9H8N+ 1 130.0651 3.09 + 131.0732 C9H9N+ 1 131.073 2.03 + 132.0811 C9H10N+ 1 132.0808 2.14 + 133.0526 C5H10ClN2+ 2 133.0527 -0.77 + 135.0683 C5H12ClN2+ 2 135.0684 -0.74 + 136.0757 C8H10NO+ 2 136.0757 -0.29 + 144.0807 C10H10N+ 1 144.0808 -0.47 + 146.0602 C9H8NO+ 2 146.06 1.41 + 146.0965 C10H12N+ 1 146.0964 0.62 + 148.0758 C9H10NO+ 2 148.0757 0.59 + 156.0814 C11H10N+ 1 156.0808 4.03 + 157.089 C11H11N+ 1 157.0886 2.28 + 158.0964 C11H12N+ 1 158.0964 -0.23 + 158.9764 C7H5Cl2+ 1 158.9763 0.7 + 160.076 C10H10NO+ 2 160.0757 1.85 + 162.0914 C10H12NO+ 2 162.0913 0.26 + 172.1124 C12H14N+ 1 172.1121 1.76 + 174.0915 C11H12NO+ 2 174.0913 0.94 + 186.0909 C10H10N4+ 2 186.09 4.64 + 186.9711 C8H5Cl2O+ 1 186.9712 -0.38 + 188.0693 C9H8N4O+ 4 188.0693 0.2 + 192.1021 C11H14NO2+ 3 192.1019 0.9 + 200.1073 C10H17ClN2+ 2 200.1075 -1.12 + 201.0777 C7H12ClN5+ 4 201.0776 0.38 + 203.093 C10H11N4O+ 3 203.0927 1.15 + 204.1016 C12H14NO2+ 3 204.1019 -1.53 + 218.1175 C13H16NO2+ 4 218.1176 -0.22 + 244.1332 C10H19ClN5+ 4 244.1323 3.36 + 256.0043 C10H8Cl2N3O+ 3 256.0039 1.53 + 259.1556 C11H22ClN5+ 5 259.1558 -0.9 + 271.1562 C12H22ClN5+ 5 271.1558 1.3 + 279.0876 C15H11N4O2+ 7 279.0877 -0.16 + 293.1039 C13H16ClN5O+ 7 293.1038 0.22 + 321.1585 C18H19N5O+ 7 321.1584 0.28 + 335.1503 C19H19N4O2+ 7 335.1503 0.26 + 336.1465 C12H24Cl2N7+ 7 336.1465 0.15 + 348.1822 C17H25ClN6+ 8 348.1824 -0.64 + 349.1676 C22H23NO3+ 6 349.1672 1.09 + 393.2153 C15H37Cl2N3O4+ 7 393.2156 -0.71 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 79.0541 105249.6 29 + 82.0401 1165686.6 326 + 105.0699 67979 19 + 117.0702 233952.9 65 + 118.0652 395561.9 110 + 119.073 1288956 361 + 120.0806 747900.8 209 + 129.0701 192415.4 53 + 130.0655 132978.7 37 + 131.0732 98015.7 27 + 132.0811 542596.3 152 + 133.0526 121537.2 34 + 135.0683 184470.6 51 + 136.0757 362888.1 101 + 144.0807 734823.6 206 + 146.0602 371982.4 104 + 146.0965 2271040.2 636 + 148.0758 1104545.4 309 + 156.0814 174939.3 49 + 157.089 80411.1 22 + 158.0964 346963.2 97 + 158.9764 915406.6 256 + 160.076 193917.7 54 + 162.0914 416759.4 116 + 172.1124 593561.4 166 + 174.0915 3562657.2 999 + 186.0909 81569.5 22 + 186.9711 848955.1 238 + 188.0693 138696.5 38 + 192.1021 1584012.5 444 + 200.1073 1254513.6 351 + 201.0777 85003.2 23 + 203.093 3319980.2 930 + 204.1016 143700.6 40 + 218.1175 667765.3 187 + 244.1332 463075.1 129 + 256.0043 3399953.5 953 + 259.1556 891541.3 249 + 271.1562 888325.8 249 + 279.0876 543258.2 152 + 293.1039 136673.4 38 + 321.1585 364908.1 102 + 335.1503 2974744.5 834 + 336.1465 656429.6 184 + 348.1822 2302930.2 645 + 349.1676 324034.9 90 + 393.2153 304729.3 85 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207904.txt b/Eawag/MSBNK-Eawag-EQ01207904.txt new file mode 100644 index 00000000000..31df0fb4e27 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207904.txt @@ -0,0 +1,198 @@ +ACCESSION: MSBNK-Eawag-EQ01207904 +RECORD_TITLE: Itraconazole; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12079 +CH$NAME: Itraconazole +CH$NAME: Itrizole +CH$NAME: 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H38Cl2N8O4 +CH$EXACT_MASS: 704.239307056 +CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl +CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 +CH$LINK: CHEBI 94366 +CH$LINK: PUBCHEM CID:3793 +CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-740 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.925 min +MS$FOCUSED_ION: BASE_PEAK 705.247 +MS$FOCUSED_ION: PRECURSOR_M/Z 705.2466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-066r-0920000000-adb63755570d2f53db17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0387 C6H5+ 1 77.0386 0.98 + 79.0543 C6H7+ 1 79.0542 0.37 + 82.0399 C3H4N3+ 1 82.04 -0.62 + 91.0544 C7H7+ 1 91.0542 1.76 + 93.0701 C7H9+ 1 93.0699 2.02 + 95.0494 C6H7O+ 2 95.0491 2.74 + 103.0543 C8H7+ 1 103.0542 0.86 + 104.0499 C7H6N+ 1 104.0495 4.12 + 105.0574 C7H7N+ 1 105.0573 1.41 + 105.0699 C8H9+ 1 105.0699 -0.07 + 106.0652 C7H8N+ 1 106.0651 0.26 + 107.0494 C4H10ClN+ 2 107.0496 -1.8 + 115.0544 C9H7+ 1 115.0542 1.51 + 117.0704 C9H9+ 1 117.0699 4.31 + 118.0651 C8H8N+ 1 118.0651 0.17 + 119.0729 C8H9N+ 1 119.073 -0.14 + 120.0809 C8H10N+ 1 120.0808 1.09 + 121.0529 C4H10ClN2+ 1 121.0527 1.23 + 121.065 C8H9O+ 2 121.0648 1.71 + 122.0604 C4H11ClN2+ 2 122.0605 -0.64 + 128.0626 C10H8+ 1 128.0621 4.29 + 129.07 C10H9+ 1 129.0699 1.08 + 130.0651 C9H8N+ 1 130.0651 -0.31 + 131.0493 C9H7O+ 2 131.0491 0.91 + 131.0729 C9H9N+ 1 131.073 -0.76 + 132.0807 C9H10N+ 1 132.0808 -0.52 + 133.0527 C5H10ClN2+ 2 133.0527 -0.09 + 133.0885 C9H11N+ 1 133.0886 -0.62 + 134.0599 C8H8NO+ 2 134.06 -0.88 + 135.0678 C8H9NO+ 2 135.0679 -0.41 + 136.0757 C8H10NO+ 2 136.0757 -0.29 + 143.0731 C10H9N+ 1 143.073 1.22 + 144.0809 C10H10N+ 1 144.0808 1.12 + 145.065 C10H9O+ 2 145.0648 1.17 + 145.0888 C10H11N+ 1 145.0886 1.65 + 146.0597 C9H8NO+ 1 146.06 -2.04 + 146.0964 C10H12N+ 1 146.0964 -0.22 + 147.0679 C6H12ClN2+ 2 147.0684 -3.14 + 147.0921 C9H11N2+ 1 147.0917 2.93 + 148.0755 C9H10NO+ 2 148.0757 -0.95 + 156.0811 C11H10N+ 1 156.0808 1.98 + 157.0892 C11H11N+ 1 157.0886 3.64 + 158.0599 C10H8NO+ 2 158.06 -1.05 + 158.0959 C11H12N+ 1 158.0964 -3.42 + 158.9763 C7H5Cl2+ 1 158.9763 -0.16 + 160.0758 C10H10NO+ 2 160.0757 0.52 + 160.0878 C11H12O+ 1 160.0883 -3.22 + 161.0575 C4H14ClO4+ 3 161.0575 0.16 + 162.0913 C10H12NO+ 2 162.0913 -0.4 + 172.0757 C11H10NO+ 2 172.0757 0.03 + 172.1127 C12H14N+ 1 172.1121 3.62 + 174.091 C11H12NO+ 2 174.0913 -1.78 + 178.0869 C10H12NO2+ 3 178.0863 3.77 + 186.9713 C8H5Cl2O+ 1 186.9712 0.52 + 187.0605 C5H14ClNO4+ 4 187.0606 -0.49 + 188.0694 C9H8N4O+ 3 188.0693 0.93 + 188.1068 C12H14NO+ 2 188.107 -0.9 + 189.0771 C9H9N4O+ 4 189.0771 0.14 + 192.1021 C11H14NO2+ 3 192.1019 0.9 + 200.1067 C13H14NO+ 2 200.107 -1.59 + 201.0774 C7H12ClN5+ 3 201.0776 -0.99 + 203.0928 C10H11N4O+ 4 203.0927 0.25 + 204.1016 C12H14NO2+ 4 204.1019 -1.68 + 215.0931 C8H14ClN5+ 4 215.0932 -0.4 + 222.0912 C12H15ClN2+ 2 222.0918 -2.96 + 229.1089 C9H16ClN5+ 4 229.1089 0.31 + 230.1033 C11H12N5O+ 5 230.1036 -1.33 + 230.1303 C15H18O2+ 4 230.1301 0.57 + 236.0827 C11H13ClN4+ 4 236.0823 1.54 + 243.1248 C10H18ClN5+ 5 243.1245 1.16 + 244.1313 C10H19ClN5+ 6 244.1323 -4.26 + 256.0041 C10H8Cl2N3O+ 4 256.0039 0.93 + 259.1559 C11H22ClN5+ 4 259.1558 0.16 + 271.1561 C12H22ClN5+ 5 271.1558 1.07 + 281.1035 C15H13N4O2+ 6 281.1033 0.63 + 307.1185 C10H25Cl2N2O4+ 7 307.1186 -0.15 + 335.1505 C19H19N4O2+ 8 335.1503 0.8 +PK$NUM_PEAK: 77 +PK$PEAK: m/z int. rel.int. + 77.0387 121297.7 36 + 79.0543 413350.7 125 + 82.0399 884647.2 268 + 91.0544 475081.9 144 + 93.0701 112474.2 34 + 95.0494 114083.2 34 + 103.0543 224534 68 + 104.0499 153478.9 46 + 105.0574 167436.5 50 + 105.0699 180514 54 + 106.0652 135661.5 41 + 107.0494 358349.6 108 + 115.0544 149125.5 45 + 117.0704 336580.2 102 + 118.0651 1533430.9 465 + 119.0729 2911435.8 884 + 120.0809 1180205.1 358 + 121.0529 251240.6 76 + 121.065 301775.1 91 + 122.0604 180249.6 54 + 128.0626 152242.2 46 + 129.07 425070.9 129 + 130.0651 512705.8 155 + 131.0493 125240.5 38 + 131.0729 589425.6 179 + 132.0807 1072906.6 325 + 133.0527 257286 78 + 133.0885 85588.4 26 + 134.0599 620180.8 188 + 135.0678 366329.7 111 + 136.0757 532215.4 161 + 143.0731 205245.5 62 + 144.0809 1050949.9 319 + 145.065 191534.5 58 + 145.0888 578643.4 175 + 146.0597 457962.1 139 + 146.0964 1705294.5 518 + 147.0679 136333.9 41 + 147.0921 154243.3 46 + 148.0755 911225.1 276 + 156.0811 256312.4 77 + 157.0892 191434.9 58 + 158.0599 131742.4 40 + 158.0959 323617.9 98 + 158.9763 3288521 999 + 160.0758 294887.4 89 + 160.0878 220344.8 66 + 161.0575 94157.4 28 + 162.0913 418323.4 127 + 172.0757 329827.2 100 + 172.1127 223714.3 67 + 174.091 1732603.2 526 + 178.0869 219461.4 66 + 186.9713 870042.2 264 + 187.0605 527121.6 160 + 188.0694 254025.3 77 + 188.1068 131094.9 39 + 189.0771 1226620.4 372 + 192.1021 855187.6 259 + 200.1067 315884.3 95 + 201.0774 168234.5 51 + 203.0928 2760950.8 838 + 204.1016 183218.1 55 + 215.0931 1405641.4 427 + 222.0912 132716.3 40 + 229.1089 374166.4 113 + 230.1033 191763.7 58 + 230.1303 182586.9 55 + 236.0827 96343.7 29 + 243.1248 1007638.1 306 + 244.1313 138175.4 41 + 256.0041 722534.4 219 + 259.1559 275269.9 83 + 271.1561 478286 145 + 281.1035 198210.8 60 + 307.1185 179314.1 54 + 335.1505 613820.5 186 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207905.txt b/Eawag/MSBNK-Eawag-EQ01207905.txt new file mode 100644 index 00000000000..285eed934f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207905.txt @@ -0,0 +1,196 @@ +ACCESSION: MSBNK-Eawag-EQ01207905 +RECORD_TITLE: Itraconazole; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12079 +CH$NAME: Itraconazole +CH$NAME: Itrizole +CH$NAME: 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H38Cl2N8O4 +CH$EXACT_MASS: 704.239307056 +CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl +CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 +CH$LINK: CHEBI 94366 +CH$LINK: PUBCHEM CID:3793 +CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-740 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.925 min +MS$FOCUSED_ION: BASE_PEAK 705.247 +MS$FOCUSED_ION: PRECURSOR_M/Z 705.2466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-066r-0900000000-a28a19f74904147db423 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.29 + 79.0543 C6H7+ 1 79.0542 0.57 + 82.0401 C3H4N3+ 1 82.04 1.24 + 91.0542 C7H7+ 1 91.0542 -0.75 + 92.0496 C6H6N+ 1 92.0495 0.81 + 93.0701 C7H9+ 1 93.0699 2.67 + 95.0493 C6H7O+ 2 95.0491 2.02 + 103.0543 C8H7+ 1 103.0542 0.64 + 104.0494 C7H6N+ 1 104.0495 -0.94 + 105.0447 C6H5N2+ 1 105.0447 -0.31 + 105.0572 C7H7N+ 1 105.0573 -0.77 + 105.0701 C8H9+ 1 105.0699 2.47 + 106.0651 C7H8N+ 1 106.0651 -0.1 + 108.0445 C6H6NO+ 2 108.0444 1.28 + 115.0545 C9H7+ 1 115.0542 2.1 + 117.0576 C8H7N+ 1 117.0573 2.25 + 117.0701 C9H9+ 1 117.0699 1.9 + 118.0651 C8H8N+ 1 118.0651 0.04 + 119.0729 C8H9N+ 1 119.073 -0.26 + 120.0444 C7H6NO+ 2 120.0444 0.2 + 120.0807 C8H10N+ 1 120.0808 -0.88 + 121.0525 C4H10ClN2+ 2 121.0527 -1.85 + 121.0649 C8H9O+ 2 121.0648 0.82 + 122.0604 C4H11ClN2+ 2 122.0605 -0.83 + 128.0619 C10H8+ 1 128.0621 -1.43 + 129.0699 C10H9+ 1 129.0699 0.25 + 130.0651 C9H8N+ 1 130.0651 -0.54 + 131.0493 C9H7O+ 2 131.0491 0.91 + 131.0608 C8H7N2+ 1 131.0604 3.1 + 131.0733 C9H9N+ 1 131.073 2.5 + 132.0443 C5H9ClN2+ 2 132.0449 -4.02 + 132.0683 C8H8N2+ 2 132.0682 1.01 + 133.0638 C7H7N3+ 1 133.0634 2.98 + 133.0762 C8H9N2+ 2 133.076 1.01 + 133.0885 C9H11N+ 1 133.0886 -0.62 + 134.0601 C8H8NO+ 2 134.06 0.14 + 135.0678 C8H9NO+ 2 135.0679 -0.64 + 136.0758 C8H10NO+ 2 136.0757 1.06 + 143.0728 C10H9N+ 1 143.073 -0.8 + 144.0561 C8H6N3+ 1 144.0556 3.39 + 144.0809 C10H10N+ 1 144.0808 0.8 + 145.0647 C10H9O+ 2 145.0648 -0.51 + 145.0882 C10H11N+ 1 145.0886 -2.76 + 146.0723 C10H10O+ 1 146.0726 -2.17 + 146.0964 C10H12N+ 1 146.0964 -0.22 + 147.0555 C8H7N2O+ 3 147.0553 1.54 + 147.0683 C6H12ClN2+ 2 147.0684 -0.34 + 147.092 C9H11N2+ 2 147.0917 2.2 + 148.0756 C9H10NO+ 2 148.0757 -0.75 + 151.0184 C8H6ClN+ 2 151.0183 0.71 + 156.0811 C11H10N+ 1 156.0808 1.98 + 157.0887 C11H11N+ 1 157.0886 0.82 + 158.0592 C8H6N4+ 1 158.0587 3.39 + 158.0968 C11H12N+ 1 158.0964 2.08 + 158.9763 C7H5Cl2+ 1 158.9763 0.12 + 160.0508 C5H9ClN4+ 3 160.051 -1.44 + 160.0753 C10H10NO+ 1 160.0757 -2.63 + 161.0574 C4H14ClO4+ 3 161.0575 -0.69 + 162.0916 C10H12NO+ 2 162.0913 1.29 + 172.0756 C11H10NO+ 2 172.0757 -0.59 + 174.0668 C9H8N3O+ 3 174.0662 3.34 + 176.0701 C5H11ClN5+ 3 176.0697 2.14 + 186.0896 C10H10N4+ 3 186.09 -2.09 + 186.9718 C8H5Cl2O+ 1 186.9712 3.21 + 188.0691 C2H18Cl2N2O3+ 4 188.0689 0.92 + 189.077 C9H9N4O+ 4 189.0771 -0.59 + 192.1026 C8H17ClN2O+ 3 192.1024 0.91 + 195.0672 C13H9NO+ 2 195.0679 -3.42 + 200.1068 C13H14NO+ 2 200.107 -1.05 + 203.0927 C10H11N4O+ 4 203.0927 0.02 + 222.0915 C12H15ClN2+ 2 222.0918 -1.32 + 223.0872 C7H21Cl2O3+ 3 223.0862 4.3 + 229.1087 C9H16ClN5+ 4 229.1089 -0.55 + 230.1034 C11H12N5O+ 5 230.1036 -0.93 + 281.1032 C15H13N4O2+ 6 281.1033 -0.35 + 293.1036 C13H16ClN5O+ 6 293.1038 -0.51 +PK$NUM_PEAK: 76 +PK$PEAK: m/z int. rel.int. + 77.0386 376901.2 71 + 79.0543 674337.6 128 + 82.0401 418110.9 79 + 91.0542 1208484.4 230 + 92.0496 192642.5 36 + 93.0701 182687.8 34 + 95.0493 267076.4 50 + 103.0543 527603.9 100 + 104.0494 610506.3 116 + 105.0447 146881.4 28 + 105.0572 355334.8 67 + 105.0701 375553.6 71 + 106.0651 384640.6 73 + 108.0445 147957.6 28 + 115.0545 273401.5 52 + 117.0576 749317.1 142 + 117.0701 512377.5 97 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174.0668 195219.6 37 + 176.0701 188021.1 35 + 186.0896 67334 12 + 186.9718 285739.1 54 + 188.0691 323625.5 61 + 189.077 1198471.1 228 + 192.1026 221989.3 42 + 195.0672 126873.9 24 + 200.1068 79074.8 15 + 203.0927 1149940.1 219 + 222.0915 103506.7 19 + 223.0872 203004 38 + 229.1087 75802.9 14 + 230.1034 172971.6 32 + 281.1032 139582.3 26 + 293.1036 144894 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207906.txt b/Eawag/MSBNK-Eawag-EQ01207906.txt new file mode 100644 index 00000000000..9440d5b3c44 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207906.txt @@ -0,0 +1,212 @@ +ACCESSION: MSBNK-Eawag-EQ01207906 +RECORD_TITLE: Itraconazole; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12079 +CH$NAME: Itraconazole +CH$NAME: Itrizole +CH$NAME: 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H38Cl2N8O4 +CH$EXACT_MASS: 704.239307056 +CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl +CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 +CH$LINK: CHEBI 94366 +CH$LINK: PUBCHEM CID:3793 +CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-740 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.925 min +MS$FOCUSED_ION: BASE_PEAK 705.247 +MS$FOCUSED_ION: PRECURSOR_M/Z 705.2466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-066r-1900000000-47e262c3f81b2e331b54 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.39 + 79.0543 C6H7+ 1 79.0542 0.85 + 80.0495 C5H6N+ 1 80.0495 -0.22 + 82.04 C3H4N3+ 1 82.04 0.31 + 89.0387 C7H5+ 1 89.0386 1.13 + 90.0338 C6H4N+ 1 90.0338 -0.08 + 91.0543 C7H7+ 1 91.0542 0.42 + 92.0495 C6H6N+ 1 92.0495 0.23 + 92.062 C7H8+ 1 92.0621 -0.71 + 93.0572 C6H7N+ 1 93.0573 -0.74 + 93.0701 C7H9+ 1 93.0699 2.92 + 94.0412 C6H6O+ 1 94.0413 -1.62 + 94.065 C6H8N+ 1 94.0651 -1.2 + 95.0492 C6H7O+ 2 95.0491 0.66 + 98.9999 C5H4Cl+ 1 98.9996 3.05 + 103.0543 C8H7+ 1 103.0542 0.27 + 104.0495 C7H6N+ 1 104.0495 0.45 + 104.0623 C8H8+ 1 104.0621 2.04 + 105.0444 C6H5N2+ 1 105.0447 -2.7 + 105.0572 C7H7N+ 1 105.0573 -0.62 + 105.0701 C8H9+ 1 105.0699 2.33 + 106.0653 C7H8N+ 1 106.0651 1.2 + 107.0494 C4H10ClN+ 2 107.0496 -1.8 + 108.0445 C6H6NO+ 2 108.0444 0.86 + 115.0544 C9H7+ 1 115.0542 1.57 + 116.0498 C8H6N+ 1 116.0495 3.04 + 117.0576 C8H7N+ 1 117.0573 2.83 + 117.07 C9H9+ 1 117.0699 0.72 + 118.0651 C8H8N+ 1 118.0651 0.04 + 119.073 C8H9N+ 1 119.073 0.06 + 120.0446 C7H6NO+ 2 120.0444 1.41 + 120.0806 C8H10N+ 1 120.0808 -1.52 + 121.0523 C4H10ClN2+ 2 121.0527 -3.11 + 121.0648 C8H9O+ 2 121.0648 -0.25 + 122.9997 C7H4Cl+ 1 122.9996 0.99 + 124.0076 C7H5Cl+ 1 124.0074 1.61 + 127.0545 C10H7+ 1 127.0542 2.21 + 128.0623 C10H8+ 1 128.0621 2.26 + 129.0699 C10H9+ 1 129.0699 0.37 + 130.0651 C9H8N+ 1 130.0651 -0.07 + 131.049 C9H7O+ 1 131.0491 -1.3 + 131.0607 C8H7N2+ 2 131.0604 2.17 + 131.0732 C9H9N+ 1 131.073 1.68 + 132.0454 C5H9ClN2+ 1 132.0449 3.6 + 132.0564 C9H8O+ 1 132.057 -4.63 + 132.0686 C8H8N2+ 1 132.0682 3.2 + 133.0407 C4H8ClN3+ 1 133.0401 4.64 + 133.0529 C5H10ClN2+ 2 133.0527 1.18 + 133.0765 C8H9N2+ 1 133.076 3.3 + 134.0601 C8H8NO+ 2 134.06 0.14 + 134.0838 C8H10N2+ 2 134.0838 -0.13 + 135.0683 C5H12ClN2+ 2 135.0684 -0.63 + 136.0759 C8H10NO+ 2 136.0757 1.39 + 143.0729 C10H9N+ 1 143.073 -0.16 + 144.0562 C8H6N3+ 1 144.0556 3.92 + 144.0807 C10H10N+ 1 144.0808 -0.47 + 145.0646 C10H9O+ 2 145.0648 -1.36 + 145.0766 C9H9N2+ 1 145.076 3.99 + 146.0961 C10H12N+ 1 146.0964 -2.1 + 147.0559 C8H7N2O+ 2 147.0553 4.03 + 147.0687 C6H12ClN2+ 1 147.0684 2.46 + 147.0918 C9H11N2+ 2 147.0917 0.54 + 148.0754 C9H10NO+ 2 148.0757 -1.67 + 151.0183 C8H6ClN+ 2 151.0183 -0.51 + 156.081 C11H10N+ 1 156.0808 1.69 + 158.0966 C11H12N+ 1 158.0964 1.21 + 158.9764 C7H5Cl2+ 1 158.9763 0.51 + 160.0508 C5H9ClN4+ 3 160.051 -1.25 + 160.0877 C11H12O+ 2 160.0883 -3.69 + 172.0757 C11H10NO+ 2 172.0757 0.12 + 173.0709 C10H9N2O+ 3 173.0709 -0.02 + 176.0699 C5H11ClN5+ 3 176.0697 1.1 + 178.0619 C2H14Cl2N5+ 4 178.0621 -0.73 + 181.0655 C10H12ClN+ 2 181.0653 1.23 + 187.0608 C5H14ClNO4+ 4 187.0606 1.14 + 187.0759 C12H11O2+ 3 187.0754 2.95 + 189.0772 C9H9N4O+ 3 189.0771 0.7 + 195.068 C13H9NO+ 2 195.0679 0.64 + 196.0758 C10H13ClN2+ 2 196.0762 -1.75 + 203.0929 C10H11N4O+ 4 203.0927 0.77 + 215.093 C8H14ClN5+ 4 215.0932 -0.97 + 222.0915 C12H15ClN2+ 2 222.0918 -1.32 + 236.0827 C11H13ClN4+ 4 236.0823 1.41 + 243.1245 C10H18ClN5+ 4 243.1245 -0.09 +PK$NUM_PEAK: 84 +PK$PEAK: m/z int. rel.int. + 77.0386 692970.4 134 + 79.0543 795050.1 154 + 80.0495 180098.1 34 + 82.04 210700.7 40 + 89.0387 210218 40 + 90.0338 90777 17 + 91.0543 1653786.8 321 + 92.0495 334960.9 65 + 92.062 107229.5 20 + 93.0572 130872.4 25 + 93.0701 133051.6 25 + 94.0412 111461.5 21 + 94.065 121374.1 23 + 95.0492 736400.1 143 + 98.9999 105429.4 20 + 103.0543 885685.7 172 + 104.0495 1087744.4 211 + 104.0623 133458.2 25 + 105.0444 475206.4 92 + 105.0572 387711.1 75 + 105.0701 255236.6 49 + 106.0653 617602.9 119 + 107.0494 408226.5 79 + 108.0445 180898.2 35 + 115.0544 355694.7 69 + 116.0498 168510 32 + 117.0576 1097401.4 213 + 117.07 513990.6 99 + 118.0651 4199878 816 + 119.073 1925189.1 374 + 120.0446 715500.2 139 + 120.0806 568651.5 110 + 121.0523 304820.1 59 + 121.0648 138233 26 + 122.9997 650951.7 126 + 124.0076 156039.2 30 + 127.0545 91583.2 17 + 128.0623 215885.8 41 + 129.0699 173060.5 33 + 130.0651 1349341 262 + 131.049 283089.3 55 + 131.0607 754145.5 146 + 131.0732 648485.6 125 + 132.0454 113922.8 22 + 132.0564 206672.5 40 + 132.0686 255166.5 49 + 133.0407 97213.3 18 + 133.0529 300025.7 58 + 133.0765 299559.5 58 + 134.0601 601968.4 116 + 134.0838 136473.9 26 + 135.0683 209927.1 40 + 136.0759 306535.8 59 + 143.0729 295381.6 57 + 144.0562 260625.3 50 + 144.0807 865727.8 168 + 145.0646 173004.4 33 + 145.0766 128467.3 24 + 146.0961 316115.9 61 + 147.0559 417456.2 81 + 147.0687 157587 30 + 147.0918 125442.6 24 + 148.0754 413234.5 80 + 151.0183 115511.5 22 + 156.081 205273.8 39 + 158.0966 138752.8 26 + 158.9764 5141614.5 999 + 160.0508 424324 82 + 160.0877 272672.5 52 + 172.0757 125471.4 24 + 173.0709 107548.7 20 + 176.0699 73248.4 14 + 178.0619 168662.1 32 + 181.0655 194619.5 37 + 187.0608 419959.9 81 + 187.0759 345345.9 67 + 189.0772 786340.3 152 + 195.068 172621.2 33 + 196.0758 103052.6 20 + 203.0929 292283.4 56 + 215.093 248779.9 48 + 222.0915 106600.8 20 + 236.0827 272965.7 53 + 243.1245 195376.8 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207907.txt b/Eawag/MSBNK-Eawag-EQ01207907.txt new file mode 100644 index 00000000000..6921f383637 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207907.txt @@ -0,0 +1,190 @@ +ACCESSION: MSBNK-Eawag-EQ01207907 +RECORD_TITLE: Itraconazole; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12079 +CH$NAME: Itraconazole +CH$NAME: Itrizole +CH$NAME: 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H38Cl2N8O4 +CH$EXACT_MASS: 704.239307056 +CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl +CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 +CH$LINK: CHEBI 94366 +CH$LINK: PUBCHEM CID:3793 +CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-740 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.925 min +MS$FOCUSED_ION: BASE_PEAK 705.247 +MS$FOCUSED_ION: PRECURSOR_M/Z 705.2466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-4900000000-888bc7712602dc2cfc37 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0387 C6H5+ 1 77.0386 0.98 + 78.034 C5H4N+ 1 78.0338 2.22 + 78.0465 C6H6+ 1 78.0464 0.62 + 79.0543 C6H7+ 1 79.0542 1.05 + 80.0496 C5H6N+ 1 80.0495 1.3 + 81.0335 C5H5O+ 1 81.0335 -0.11 + 82.0399 C3H4N3+ 1 82.04 -0.9 + 89.0386 C7H5+ 1 89.0386 0.1 + 90.0341 C6H4N+ 1 90.0338 2.71 + 90.0467 C7H6+ 1 90.0464 3.02 + 91.0543 C7H7+ 1 91.0542 0.42 + 92.0496 C6H6N+ 1 92.0495 1.56 + 93.0575 C6H7N+ 1 93.0573 1.8 + 94.0415 C6H6O+ 2 94.0413 1.79 + 94.065 C6H8N+ 1 94.0651 -1.03 + 95.0492 C6H7O+ 1 95.0491 0.1 + 96.0445 C5H6NO+ 2 96.0444 1.41 + 98.9996 C5H4Cl+ 1 98.9996 0.27 + 103.0542 C8H7+ 1 103.0542 -0.4 + 104.0495 C7H6N+ 1 104.0495 0.67 + 104.0623 C8H8+ 1 104.0621 2.7 + 105.045 C6H5N2+ 1 105.0447 2.45 + 105.0576 C7H7N+ 1 105.0573 2.86 + 105.0697 C8H9+ 1 105.0699 -1.23 + 106.029 C6H4NO+ 2 106.0287 2.14 + 106.0652 C7H8N+ 1 106.0651 1.12 + 107.0495 C4H10ClN+ 2 107.0496 -0.8 + 108.0446 C6H6NO+ 2 108.0444 1.77 + 111.0438 C6H7O2+ 1 111.0441 -2.17 + 115.0542 C9H7+ 1 115.0542 0.05 + 116.0497 C8H6N+ 1 116.0495 2.32 + 117.0577 C8H7N+ 1 117.0573 3.16 + 117.07 C9H9+ 1 117.0699 0.66 + 118.0651 C8H8N+ 1 118.0651 -0.28 + 119.037 C4H8ClN2+ 2 119.0371 -0.76 + 119.0607 C7H7N2+ 1 119.0604 2.96 + 119.0733 C8H9N+ 1 119.073 2.56 + 120.0445 C7H6NO+ 2 120.0444 0.9 + 120.0811 C8H10N+ 1 120.0808 3.06 + 121.0526 C4H10ClN2+ 2 121.0527 -0.59 + 122.0605 C4H11ClN2+ 2 122.0605 -0.45 + 122.9997 C7H4Cl+ 1 122.9996 0.56 + 124.0077 C7H5Cl+ 1 124.0074 1.86 + 127.0547 C10H7+ 1 127.0542 3.35 + 128.0626 C10H8+ 1 128.0621 4.53 + 129.0577 C9H7N+ 1 129.0573 3.34 + 129.0703 C10H9+ 1 129.0699 3.44 + 130.0652 C9H8N+ 1 130.0651 0.51 + 131.0491 C9H7O+ 2 131.0491 -0.37 + 131.0607 C8H7N2+ 1 131.0604 2.75 + 131.0733 C9H9N+ 1 131.073 2.5 + 132.0446 C5H9ClN2+ 2 132.0449 -1.94 + 132.0564 C9H8O+ 1 132.057 -4.29 + 132.0686 C8H8N2+ 1 132.0682 2.97 + 132.081 C9H10N+ 1 132.0808 1.68 + 132.9609 C5H3Cl2+ 1 132.9606 2.32 + 133.0406 C4H8ClN3+ 1 133.0401 3.38 + 133.0767 C8H9N2+ 1 133.076 4.79 + 134.06 C8H8NO+ 2 134.06 -0.54 + 143.0605 C9H7N2+ 2 143.0604 1.03 + 143.0732 C10H9N+ 1 143.073 1.97 + 144.0563 C8H6N3+ 2 144.0556 4.97 + 144.0808 C10H10N+ 1 144.0808 0.38 + 145.0647 C10H9O+ 2 145.0648 -0.83 + 146.0599 C9H8NO+ 2 146.06 -0.79 + 146.0722 C10H10O+ 1 146.0726 -3 + 147.0557 C8H7N2O+ 2 147.0553 2.68 + 158.9763 C7H5Cl2+ 1 158.9763 -0.16 + 160.0883 C11H12O+ 2 160.0883 0.12 + 167.0728 C12H9N+ 1 167.073 -1.1 + 178.0621 C2H14Cl2N5+ 4 178.0621 0.13 + 181.0654 C10H12ClN+ 2 181.0653 0.56 + 195.0675 C13H9NO+ 2 195.0679 -1.78 +PK$NUM_PEAK: 73 +PK$PEAK: m/z int. rel.int. + 77.0387 1887027.6 428 + 78.034 386217 87 + 78.0465 292190.2 66 + 79.0543 787375.6 178 + 80.0496 241689.4 54 + 81.0335 118807.4 26 + 82.0399 171050.9 38 + 89.0386 1475205 334 + 90.0341 479897.5 108 + 90.0467 252002.2 57 + 91.0543 3054865.5 693 + 92.0496 416171.9 94 + 93.0575 217675.7 49 + 94.0415 270344 61 + 94.065 113660.1 25 + 95.0492 1632869.2 370 + 96.0445 199994.9 45 + 98.9996 572734.6 129 + 103.0542 1098697.2 249 + 104.0495 1796505.6 407 + 104.0623 133867.5 30 + 105.045 1279485.8 290 + 105.0576 394349 89 + 105.0697 166761 37 + 106.029 276931.2 62 + 106.0652 681447.1 154 + 107.0495 393610.9 89 + 108.0446 165415.9 37 + 111.0438 130146.1 29 + 115.0542 685143.4 155 + 116.0497 203370.2 46 + 117.0577 1333369.6 302 + 117.07 276678.4 62 + 118.0651 4403599 999 + 119.037 183772.4 41 + 119.0607 301809.9 68 + 119.0733 598375.2 135 + 120.0445 680577.6 154 + 120.0811 146357 33 + 121.0526 194841.3 44 + 122.0605 108089.9 24 + 122.9997 1620491.6 367 + 124.0077 608852.6 138 + 127.0547 139769.8 31 + 128.0626 265393.5 60 + 129.0577 80748.7 18 + 129.0703 97088.8 22 + 130.0652 1452760.2 329 + 131.0491 300745.2 68 + 131.0607 857872.6 194 + 131.0733 231966 52 + 132.0446 224711.5 50 + 132.0564 175426.7 39 + 132.0686 131369.4 29 + 132.081 241535.7 54 + 132.9609 268327.5 60 + 133.0406 145707.7 33 + 133.0767 237174.2 53 + 134.06 393093.8 89 + 143.0605 114151.1 25 + 143.0732 245545.5 55 + 144.0563 247603.9 56 + 144.0808 435418.6 98 + 145.0647 144279.6 32 + 146.0599 223041.4 50 + 146.0722 99123 22 + 147.0557 255908.2 58 + 158.9763 2266805 514 + 160.0883 112604.3 25 + 167.0728 232976.6 52 + 178.0621 95307.4 21 + 181.0654 121038.2 27 + 195.0675 157174.2 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207908.txt b/Eawag/MSBNK-Eawag-EQ01207908.txt new file mode 100644 index 00000000000..c0fea21724e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207908.txt @@ -0,0 +1,150 @@ +ACCESSION: MSBNK-Eawag-EQ01207908 +RECORD_TITLE: Itraconazole; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12079 +CH$NAME: Itraconazole +CH$NAME: Itrizole +CH$NAME: 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H38Cl2N8O4 +CH$EXACT_MASS: 704.239307056 +CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl +CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 +CH$LINK: CHEBI 94366 +CH$LINK: PUBCHEM CID:3793 +CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-740 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.925 min +MS$FOCUSED_ION: BASE_PEAK 705.247 +MS$FOCUSED_ION: PRECURSOR_M/Z 705.2466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00my-9800000000-613cc16320c1916a11ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.023 C6H3+ 1 75.0229 0.49 + 76.031 C6H4+ 1 76.0308 3.65 + 77.0386 C6H5+ 1 77.0386 0.58 + 78.0339 C5H4N+ 1 78.0338 0.95 + 78.0463 C6H6+ 1 78.0464 -0.94 + 79.0418 C5H5N+ 1 79.0417 1.86 + 79.0542 C6H7+ 1 79.0542 0.18 + 80.0495 C5H6N+ 1 80.0495 0.64 + 81.0337 C5H5O+ 2 81.0335 2.81 + 88.0306 C7H4+ 1 88.0308 -1.59 + 89.0386 C7H5+ 1 89.0386 0.78 + 90.034 C6H4N+ 1 90.0338 1.53 + 90.0463 C7H6+ 1 90.0464 -1.39 + 91.0543 C7H7+ 1 91.0542 0.67 + 94.0415 C6H6O+ 2 94.0413 2.11 + 95.0492 C6H7O+ 2 95.0491 0.58 + 96.0444 C5H6NO+ 2 96.0444 0.3 + 96.9842 C5H2Cl+ 1 96.984 2.45 + 98.9995 C5H4Cl+ 1 98.9996 -1.04 + 102.0467 C8H6+ 1 102.0464 3.17 + 103.0543 C8H7+ 1 103.0542 0.93 + 104.0495 C7H6N+ 1 104.0495 0.6 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 105.0575 C7H7N+ 1 105.0573 2.28 + 106.0654 C7H8N+ 1 106.0651 2.27 + 107.0495 C4H10ClN+ 2 107.0496 -1.02 + 111.0439 C6H7O2+ 1 111.0441 -1.68 + 115.0542 C9H7+ 1 115.0542 0.05 + 117.0577 C8H7N+ 1 117.0573 3.09 + 118.0531 C7H6N2+ 1 118.0525 4.27 + 118.065 C8H8N+ 1 118.0651 -0.99 + 119.0371 C4H8ClN2+ 2 119.0371 0.78 + 119.0605 C7H7N2+ 2 119.0604 1.3 + 119.0727 C8H9N+ 1 119.073 -2.12 + 120.0445 C7H6NO+ 2 120.0444 0.9 + 122.9997 C7H4Cl+ 1 122.9996 0.68 + 124.0075 C7H5Cl+ 1 124.0074 0.26 + 127.0543 C10H7+ 1 127.0542 0.83 + 128.0625 C10H8+ 1 128.0621 3.22 + 130.0652 C9H8N+ 1 130.0651 0.39 + 131.049 C9H7O+ 1 131.0491 -1.3 + 131.0608 C8H7N2+ 1 131.0604 3.45 + 131.0724 C9H9N+ 1 131.073 -4.37 + 132.9607 C5H3Cl2+ 1 132.9606 0.6 + 133.0764 C8H9N2+ 1 133.076 2.96 + 140.0498 C10H6N+ 1 140.0495 2.41 + 144.081 C10H10N+ 1 144.0808 1.23 + 145.0642 C10H9O+ 1 145.0648 -3.99 + 152.0626 C12H8+ 1 152.0621 3.56 + 154.065 C11H8N+ 1 154.0651 -1.09 + 158.9766 C7H5Cl2+ 1 158.9763 2.24 + 166.0654 C12H8N+ 1 166.0651 1.9 + 167.0726 C12H9N+ 1 167.073 -1.84 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 75.023 163760.9 45 + 76.031 140941.7 38 + 77.0386 2704993 744 + 78.0339 904209.8 249 + 78.0463 482742 132 + 79.0418 124405.4 34 + 79.0542 505546 139 + 80.0495 380865.2 104 + 81.0337 223056.4 61 + 88.0306 137424.4 37 + 89.0386 2736204.2 753 + 90.034 947018.5 260 + 90.0463 420570.6 115 + 91.0543 3627394.5 999 + 94.0415 253172.1 69 + 95.0492 2107352.8 580 + 96.0444 383602.4 105 + 96.9842 194641.1 53 + 98.9995 477702.6 131 + 102.0467 257315.4 70 + 103.0543 1016843.1 280 + 104.0495 1546705 425 + 105.0448 1305470.8 359 + 105.0575 148316.8 40 + 106.0654 429702.6 118 + 107.0495 178278.7 49 + 111.0439 150524.6 41 + 115.0542 776258.1 213 + 117.0577 1064050.1 293 + 118.0531 448406.2 123 + 118.065 2467161.5 679 + 119.0371 155893.5 42 + 119.0605 227718.3 62 + 119.0727 118064 32 + 120.0445 387965.2 106 + 122.9997 1061002 292 + 124.0075 359823.3 99 + 127.0543 140518.5 38 + 128.0625 227010.2 62 + 130.0652 1073039.1 295 + 131.049 231293.6 63 + 131.0608 474680.3 130 + 131.0724 121242 33 + 132.9607 244211.1 67 + 133.0764 113476.9 31 + 140.0498 103097.6 28 + 144.081 234366.5 64 + 145.0642 106344.2 29 + 152.0626 193775.5 53 + 154.065 100990 27 + 158.9766 344201.9 94 + 166.0654 171834.2 47 + 167.0726 139135 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ01207909.txt b/Eawag/MSBNK-Eawag-EQ01207909.txt new file mode 100644 index 00000000000..123b0b22bc9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01207909.txt @@ -0,0 +1,156 @@ +ACCESSION: MSBNK-Eawag-EQ01207909 +RECORD_TITLE: Itraconazole; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12079 +CH$NAME: Itraconazole +CH$NAME: Itrizole +CH$NAME: 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H38Cl2N8O4 +CH$EXACT_MASS: 704.239307056 +CH$SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl +CH$IUPAC: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3 +CH$LINK: CHEBI 94366 +CH$LINK: PUBCHEM CID:3793 +CH$LINK: INCHIKEY VHVPQPYKVGDNFY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-740 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.925 min +MS$FOCUSED_ION: BASE_PEAK 705.247 +MS$FOCUSED_ION: PRECURSOR_M/Z 705.2466 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00mx-9800000000-b8d582b18abf666715c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.023 C6H3+ 1 75.0229 1 + 76.0309 C6H4+ 1 76.0308 1.94 + 77.0386 C6H5+ 1 77.0386 -0.01 + 78.0339 C5H4N+ 1 78.0338 0.86 + 78.0464 C6H6+ 1 78.0464 -0.06 + 79.0417 C5H5N+ 1 79.0417 0.31 + 79.0542 C6H7+ 1 79.0542 -0.11 + 80.0494 C5H6N+ 1 80.0495 -0.41 + 81.0336 C5H5O+ 2 81.0335 1.49 + 82.04 C3H4N3+ 1 82.04 -0.25 + 88.031 C7H4+ 1 88.0308 2.66 + 89.0386 C7H5+ 1 89.0386 0.01 + 90.0339 C6H4N+ 1 90.0338 0.76 + 90.0462 C7H6+ 1 90.0464 -2.23 + 91.0543 C7H7+ 1 91.0542 0.42 + 92.0496 C6H6N+ 1 92.0495 1.39 + 93.0574 C6H7N+ 1 93.0573 0.98 + 94.0413 C6H6O+ 1 94.0413 0.16 + 95.0492 C6H7O+ 2 95.0491 0.18 + 96.0443 C5H6NO+ 1 96.0444 -0.65 + 96.9841 C5H2Cl+ 1 96.984 1.43 + 98.9995 C5H4Cl+ 1 98.9996 -0.8 + 102.0464 C8H6+ 1 102.0464 -0.42 + 103.0415 C7H5N+ 1 103.0417 -1.33 + 103.0543 C8H7+ 1 103.0542 0.56 + 104.0496 C7H6N+ 1 104.0495 1.19 + 105.0448 C6H5N2+ 1 105.0447 0.93 + 106.029 C6H4NO+ 2 106.0287 2.14 + 106.0652 C7H8N+ 1 106.0651 0.62 + 111.0444 C6H7O2+ 2 111.0441 2.71 + 115.0542 C9H7+ 1 115.0542 -0.28 + 116.0499 C8H6N+ 1 116.0495 3.63 + 117.0576 C8H7N+ 1 117.0573 2.44 + 118.0531 C7H6N2+ 1 118.0525 4.4 + 118.0654 C8H8N+ 1 118.0651 2.18 + 119.0371 C4H8ClN2+ 2 119.0371 0.01 + 119.0605 C7H7N2+ 2 119.0604 1.04 + 119.073 C8H9N+ 1 119.073 0.38 + 120.0444 C7H6NO+ 2 120.0444 -0.11 + 122.9996 C7H4Cl+ 1 122.9996 0.06 + 124.0076 C7H5Cl+ 1 124.0074 1.12 + 128.0625 C10H8+ 1 128.0621 3.46 + 130.0651 C9H8N+ 1 130.0651 0.16 + 131.0489 C9H7O+ 1 131.0491 -1.88 + 131.0607 C8H7N2+ 1 131.0604 2.64 + 132.9611 C5H3Cl2+ 1 132.9606 3.35 + 134.0602 C8H8NO+ 2 134.06 1.4 + 140.0499 C10H6N+ 1 140.0495 3.17 + 142.0653 C10H8N+ 1 142.0651 1.11 + 143.0732 C10H9N+ 1 143.073 1.54 + 144.0812 C10H10N+ 1 144.0808 2.6 + 152.0624 C12H8+ 1 152.0621 2.26 + 154.0655 C11H8N+ 1 154.0651 2.28 + 158.9763 C7H5Cl2+ 1 158.9763 0.03 + 166.0654 C12H8N+ 1 166.0651 1.63 + 167.0733 C12H9N+ 1 167.073 2.37 +PK$NUM_PEAK: 56 +PK$PEAK: m/z int. rel.int. + 75.023 118858.1 33 + 76.0309 192239.1 53 + 77.0386 2379826.2 666 + 78.0339 835635.1 234 + 78.0464 388374.1 108 + 79.0417 118032.1 33 + 79.0542 502543.8 140 + 80.0494 336189 94 + 81.0336 224671 62 + 82.04 144840.9 40 + 88.031 136709.6 38 + 89.0386 2595547.5 727 + 90.0339 1035398.8 290 + 90.0462 397567.4 111 + 91.0543 3564614.5 999 + 92.0496 293314.3 82 + 93.0574 184599.7 51 + 94.0413 332374.9 93 + 95.0492 2220822.5 622 + 96.0443 443338.9 124 + 96.9841 283818.4 79 + 98.9995 550181.2 154 + 102.0464 161558.9 45 + 103.0415 76435 21 + 103.0543 921354.6 258 + 104.0496 1372095 384 + 105.0448 1309272.5 366 + 106.029 169061.6 47 + 106.0652 483620.4 135 + 111.0444 219881.3 61 + 115.0542 775691.2 217 + 116.0499 227499.2 63 + 117.0576 1098741.4 307 + 118.0531 448345.6 125 + 118.0654 2327940.2 652 + 119.0371 72831.8 20 + 119.0605 209980.8 58 + 119.073 120881.5 33 + 120.0444 303745.2 85 + 122.9996 1071761.5 300 + 124.0076 309039 86 + 128.0625 238637.4 66 + 130.0651 1034499 289 + 131.0489 218456.6 61 + 131.0607 523861 146 + 132.9611 286323.9 80 + 134.0602 232389.9 65 + 140.0499 99052.5 27 + 142.0653 141936 39 + 143.0732 144893.4 40 + 144.0812 193256.3 54 + 152.0624 239675.3 67 + 154.0655 80823.2 22 + 158.9763 374746.2 105 + 166.0654 171699.7 48 + 167.0733 172360.9 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208001.txt b/Eawag/MSBNK-Eawag-EQ01208001.txt new file mode 100644 index 00000000000..0e2b0a7e9a6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208001.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01208001 +RECORD_TITLE: Posaconazole; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12080 +CH$NAME: Posaconazole +CH$NAME: Posaconazole DiastereoisoMer 2 +CH$NAME: 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C37H42F2N8O4 +CH$EXACT_MASS: 700.329708264 +CH$SMILES: CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F +CH$IUPAC: InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3 +CH$LINK: PUBCHEM CID:21910730 +CH$LINK: INCHIKEY RAGOYPUPXAKGKH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-736 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.182 min +MS$FOCUSED_ION: BASE_PEAK 351.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 701.337 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0000000900-c4fa78811e3221e225c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 701.3375 C37H43F2N8O4+ 1 701.337 0.73 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 701.3375 259309152 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208002.txt b/Eawag/MSBNK-Eawag-EQ01208002.txt new file mode 100644 index 00000000000..e9e661a9cfb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208002.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01208002 +RECORD_TITLE: Posaconazole; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12080 +CH$NAME: Posaconazole +CH$NAME: Posaconazole DiastereoisoMer 2 +CH$NAME: 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C37H42F2N8O4 +CH$EXACT_MASS: 700.329708264 +CH$SMILES: CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F +CH$IUPAC: InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3 +CH$LINK: PUBCHEM CID:21910730 +CH$LINK: INCHIKEY RAGOYPUPXAKGKH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-736 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.182 min +MS$FOCUSED_ION: BASE_PEAK 351.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 701.337 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ue9-0000007900-ef5264828a4a50ac3a37 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 127.0355 C7H5F2+ 1 127.0354 0.7 + 203.0917 C5H10FN7O+ 2 203.0925 -4.1 + 209.0768 C12H11F2O+ 3 209.0772 -2.16 + 271.1563 C15H19N4O+ 6 271.1553 3.66 + 278.1104 C14H14F2N3O+ 4 278.1099 1.54 + 370.1608 C22H22F2NO2+ 5 370.1613 -1.42 + 413.1785 C24H25F2NO3+ 6 413.1797 -2.84 + 597.2538 C37H32FN5O2+ 5 597.2535 0.61 + 614.2944 C35H38F2N5O3+ 3 614.2937 1.05 + 665.316 C37H39F2N8O2+ 1 665.3159 0.17 + 683.3269 C37H41F2N8O3+ 1 683.3264 0.64 + 701.3376 C37H43F2N8O4+ 1 701.337 0.9 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 127.0355 842648.2 8 + 203.0917 229390.8 2 + 209.0768 1093270 10 + 271.1563 435095 4 + 278.1104 3315519.8 32 + 370.1608 1593692.4 15 + 413.1785 784894.1 7 + 597.2538 612391.8 5 + 614.2944 20828520 203 + 665.316 3534295.2 34 + 683.3269 60550076 591 + 701.3376 102300880 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208003.txt b/Eawag/MSBNK-Eawag-EQ01208003.txt new file mode 100644 index 00000000000..4e7793a72a3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208003.txt @@ -0,0 +1,153 @@ +ACCESSION: MSBNK-Eawag-EQ01208003 +RECORD_TITLE: Posaconazole; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12080 +CH$NAME: Posaconazole +CH$NAME: Posaconazole DiastereoisoMer 2 +CH$NAME: 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C37H42F2N8O4 +CH$EXACT_MASS: 700.329708264 +CH$SMILES: CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F +CH$IUPAC: InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3 +CH$LINK: PUBCHEM CID:21910730 +CH$LINK: INCHIKEY RAGOYPUPXAKGKH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-736 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.182 min +MS$FOCUSED_ION: BASE_PEAK 351.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 701.337 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00bd-0933000000-94748c1791131753bafa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 118.0651 C8H8N+ 2 118.0651 -0.28 + 119.0731 C8H9N+ 2 119.073 0.89 + 120.0808 C8H10N+ 2 120.0808 0.32 + 122.0605 C7H8NO+ 1 122.06 3.73 + 127.0354 C7H5F2+ 1 127.0354 0.04 + 132.0808 C9H10N+ 2 132.0808 0.29 + 134.0601 C8H8NO+ 2 134.06 0.14 + 135.0678 C8H9NO+ 2 135.0679 -0.41 + 136.0754 C3H9FN4O+ 2 136.0755 -0.61 + 141.0147 C7H3F2O+ 1 141.0146 0.17 + 141.0516 C8H7F2+ 2 141.051 3.67 + 144.0812 C10H10N+ 3 144.0808 2.6 + 145.0648 C10H9O+ 3 145.0648 0.12 + 145.0885 C5H10FN4+ 3 145.0884 0.51 + 146.0602 C9H8NO+ 2 146.06 0.88 + 146.0966 C10H12N+ 3 146.0964 0.93 + 148.0757 C9H10NO+ 2 148.0757 0.29 + 153.0515 C9H7F2+ 2 153.051 3.25 + 158.0965 C11H12N+ 3 158.0964 0.25 + 160.0738 C7H12O4+ 3 160.073 4.68 + 160.0889 C3H12F2N3O2+ 4 160.0892 -2.15 + 161.0845 C7H12FNO2+ 2 161.0847 -0.69 + 162.0913 C10H12NO+ 3 162.0913 -0.49 + 164.0435 C10H6F2+ 2 164.0432 1.78 + 170.0963 C7H11FN4+ 3 170.0962 0.41 + 171.0613 C9H9F2O+ 1 171.0616 -1.52 + 172.0752 C9H8N4+ 4 172.0743 4.82 + 172.1124 C4H14F2N4O+ 5 172.113 -3.46 + 173.0837 C11H11NO+ 4 173.0835 1.28 + 174.091 CH10F2N7O+ 3 174.0909 0.52 + 175.0992 C11H13NO+ 4 175.0992 0.43 + 176.107 C11H14NO+ 3 176.107 -0.08 + 179.0668 C11H9F2+ 2 179.0667 0.91 + 181.0827 C11H11F2+ 2 181.0823 1.76 + 184.0759 C12H10NO+ 4 184.0757 0.93 + 186.0904 C10H10N4+ 5 186.09 2.34 + 189.0773 C9H9N4O+ 4 189.0771 1.27 + 191.0663 C12H9F2+ 1 191.0667 -2.19 + 195.0615 C11H9F2O+ 2 195.0616 -0.31 + 199.0992 C13H13NO+ 4 199.0992 0 + 200.1067 C8H13FN4O+ 3 200.1068 -0.51 + 203.0929 C5H10FN7O+ 3 203.0925 1.61 + 209.0778 C12H11F2O+ 2 209.0772 2.44 + 215.0932 C11H11N4O+ 5 215.0927 2 + 229.109 C4H13F2N7O2+ 5 229.1093 -1.54 + 255.1247 C6H15F2N7O2+ 5 255.125 -1.01 + 257.1401 C14H17N4O+ 5 257.1397 1.68 + 271.1554 C15H19N4O+ 5 271.1553 0.39 + 278.1103 C14H14F2N3O+ 4 278.1099 1.32 + 312.1193 C19H16F2NO+ 4 312.1194 -0.34 + 322.167 C10H20F2N8O2+ 6 322.1672 -0.41 + 344.1459 C20H20F2NO2+ 4 344.1457 0.58 + 370.1613 C22H22F2NO2+ 4 370.1613 -0.02 + 413.1812 C24H25F2NO3+ 4 413.1797 3.74 + 614.2941 C35H38F2N5O3+ 4 614.2937 0.55 +PK$NUM_PEAK: 55 +PK$PEAK: m/z int. rel.int. + 118.0651 642737.2 63 + 119.0731 1858828.6 184 + 120.0808 1875946.6 186 + 122.0605 968138.2 96 + 127.0354 10050691 999 + 132.0808 423206.5 42 + 134.0601 737146.1 73 + 135.0678 635793.2 63 + 136.0754 1225991.9 121 + 141.0147 1333292 132 + 141.0516 251487 24 + 144.0812 393853.3 39 + 145.0648 286709.7 28 + 145.0885 596315.4 59 + 146.0602 2733314.5 271 + 146.0966 567109.8 56 + 148.0757 5902886.5 586 + 153.0515 810497.5 80 + 158.0965 277958.7 27 + 160.0738 425855.5 42 + 160.0889 1155225 114 + 161.0845 376253.6 37 + 162.0913 1031254.7 102 + 164.0435 188893.6 18 + 170.0963 491555.5 48 + 171.0613 583808.2 58 + 172.0752 1351588 134 + 172.1124 374623.9 37 + 173.0837 592533.9 58 + 174.091 3464662 344 + 175.0992 452824.2 45 + 176.107 520329.6 51 + 179.0668 1437813.1 142 + 181.0827 1310714.1 130 + 184.0759 494790.8 49 + 186.0904 1632247.1 162 + 189.0773 257532.1 25 + 191.0663 1116095.5 110 + 195.0615 604257.5 60 + 199.0992 3218140.8 319 + 200.1067 1005516.4 99 + 203.0929 5860677 582 + 209.0778 2210897.8 219 + 215.0932 2102586 208 + 229.109 1392082.5 138 + 255.1247 452158.4 44 + 257.1401 625528.4 62 + 271.1554 2527651 251 + 278.1103 3160243.2 314 + 312.1193 512158.1 50 + 322.167 1703465.6 169 + 344.1459 9784721 972 + 370.1613 6706219 666 + 413.1812 240576 23 + 614.2941 3399691 337 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208004.txt b/Eawag/MSBNK-Eawag-EQ01208004.txt new file mode 100644 index 00000000000..c3106b27466 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208004.txt @@ -0,0 +1,189 @@ +ACCESSION: MSBNK-Eawag-EQ01208004 +RECORD_TITLE: Posaconazole; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12080 +CH$NAME: Posaconazole +CH$NAME: Posaconazole DiastereoisoMer 2 +CH$NAME: 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C37H42F2N8O4 +CH$EXACT_MASS: 700.329708264 +CH$SMILES: CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F +CH$IUPAC: InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3 +CH$LINK: PUBCHEM CID:21910730 +CH$LINK: INCHIKEY RAGOYPUPXAKGKH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-736 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.182 min +MS$FOCUSED_ION: BASE_PEAK 351.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 701.337 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004j-0910000000-708e08babdbf50f70ac9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0546 C7H7+ 1 91.0542 4.36 + 94.0652 C6H8N+ 2 94.0651 0.67 + 103.0544 C8H7+ 2 103.0542 1.3 + 104.0494 C7H6N+ 2 104.0495 -0.79 + 106.0656 C7H8N+ 1 106.0651 4.07 + 107.0494 C7H7O+ 2 107.0491 1.97 + 117.0575 C8H7N+ 2 117.0573 1.33 + 118.0652 C8H8N+ 2 118.0651 0.56 + 119.0619 C4H8FN2O+ 1 119.0615 3.36 + 119.073 C8H9N+ 2 119.073 0.18 + 120.0444 C7H6NO+ 2 120.0444 0.4 + 120.0808 C8H10N+ 2 120.0808 0.45 + 121.0523 C7H7NO+ 2 121.0522 0.78 + 121.0638 C6H7N3+ 2 121.0634 2.59 + 122.06 C7H8NO+ 2 122.06 -0.4 + 127.0354 C7H5F2+ 1 127.0354 0.4 + 129.0696 C5H8FN3+ 3 129.0697 -0.33 + 130.0652 C9H8N+ 2 130.0651 0.28 + 131.0729 C9H9N+ 2 131.073 -0.53 + 132.0569 C4H7FN3O+ 2 132.0568 0.69 + 133.0524 C8H7NO+ 2 133.0522 1.63 + 134.0601 C8H8NO+ 2 134.06 0.6 + 135.0681 C8H9NO+ 2 135.0679 1.62 + 139.035 C8H5F2+ 1 139.0354 -2.44 + 141.0143 C7H3F2O+ 1 141.0146 -2.65 + 141.0511 C8H7F2+ 1 141.051 0.75 + 143.0731 C10H9N+ 3 143.073 0.8 + 144.0561 F2H6N6O+ 4 144.0566 -2.95 + 145.0649 C10H9O+ 3 145.0648 0.54 + 145.0882 C5H10FN4+ 3 145.0884 -1.49 + 146.0599 C9H8NO+ 2 146.06 -0.79 + 146.0725 C10H10O+ 3 146.0726 -0.81 + 146.0967 C10H12N+ 4 146.0964 1.66 + 147.092 C9H11N2+ 3 147.0917 2.41 + 148.0757 C9H10NO+ 2 148.0757 0.29 + 149.0835 C9H11NO+ 2 149.0835 -0.31 + 151.0348 C9H5F2+ 1 151.0354 -3.61 + 153.0512 C9H7F2+ 2 153.051 0.95 + 159.0672 F2H7N7O+ 4 159.0675 -1.87 + 159.1046 C11H13N+ 4 159.1043 2.18 + 161.0687 C2H6FN8+ 3 161.0694 -4.37 + 161.0839 C7H12FNO2+ 5 161.0847 -4.58 + 164.043 C10H6F2+ 1 164.0432 -1.2 + 165.0514 C10H7F2+ 2 165.051 2.34 + 167.0678 C5H7N6O+ 1 167.0676 1.14 + 170.0963 C7H11FN4+ 3 170.0962 0.41 + 171.0597 C7H7F2N3+ 2 171.0603 -3.13 + 172.0749 C9H8N4+ 5 172.0743 3.4 + 173.084 C11H11NO+ 5 173.0835 2.52 + 174.0911 C6H11FN4O+ 3 174.0911 -0.37 + 175.0991 C11H13NO+ 3 175.0992 -0.53 + 176.1071 C11H14NO+ 4 176.107 0.61 + 179.0668 C11H9F2+ 2 179.0667 0.48 + 181.0826 C11H11F2+ 2 181.0823 1.68 + 184.0761 C12H10NO+ 5 184.0757 2.09 + 185.0832 C7H10FN4O+ 3 185.0833 -0.45 + 186.0902 C10H10N4+ 3 186.09 0.87 + 188.0686 C4H7FN7O+ 3 188.0691 -2.39 + 189.0772 C9H9N4O+ 3 189.0771 0.46 + 191.0671 C12H9F2+ 2 191.0667 2.05 + 195.0613 C11H9F2O+ 2 195.0616 -1.41 + 198.092 C8H11FN4O+ 4 198.0911 4.31 + 199.0991 C13H13NO+ 4 199.0992 -0.15 + 200.1064 C8H13FN4O+ 5 200.1068 -2.11 + 203.0927 C5H10FN7O+ 3 203.0925 1.01 + 209.0776 C12H11F2O+ 2 209.0772 1.71 + 215.0929 C11H11N4O+ 4 215.0927 0.59 + 229.1089 C4H13F2N7O2+ 5 229.1093 -1.94 + 255.1245 C6H15F2N7O2+ 5 255.125 -1.79 + 257.1401 C14H17N4O+ 5 257.1397 1.56 + 322.1671 C10H20F2N8O2+ 6 322.1672 -0.31 + 326.135 C20H18F2NO+ 4 326.1351 -0.27 + 344.1452 C20H20F2NO2+ 4 344.1457 -1.28 +PK$NUM_PEAK: 73 +PK$PEAK: m/z int. rel.int. + 91.0546 686335.8 33 + 94.0652 236913.8 11 + 103.0544 299847.5 14 + 104.0494 343533.9 16 + 106.0656 353673.1 17 + 107.0494 339744.5 16 + 117.0575 512927.3 25 + 118.0652 3102042 153 + 119.0619 391853.8 19 + 119.073 5454533 269 + 120.0444 803776.3 39 + 120.0808 3624294.8 178 + 121.0523 992312.9 48 + 121.0638 265473.3 13 + 122.06 1977018.9 97 + 127.0354 20240130 999 + 129.0696 333389.9 16 + 130.0652 637151.1 31 + 131.0729 317332.1 15 + 132.0569 206694.5 10 + 133.0524 433276.8 21 + 134.0601 1686433.5 83 + 135.0681 1251800.8 61 + 139.035 426351.4 21 + 141.0143 2006822.4 99 + 141.0511 832123.4 41 + 143.0731 215081.8 10 + 144.0561 223518.5 11 + 145.0649 620797.5 30 + 145.0882 1056372 52 + 146.0599 2614469.5 129 + 146.0725 374078 18 + 146.0967 746494.5 36 + 147.092 234818.7 11 + 148.0757 7686053.5 379 + 149.0835 665553.6 32 + 151.0348 303752.6 14 + 153.0512 1611538.6 79 + 159.0672 345224.9 17 + 159.1046 343992.7 16 + 161.0687 964247.6 47 + 161.0839 758223.3 37 + 164.043 1300899.2 64 + 165.0514 471691.7 23 + 167.0678 269828.7 13 + 170.0963 336017 16 + 171.0597 1053736 52 + 172.0749 1228683.4 60 + 173.084 595131.9 29 + 174.0911 4131394.8 203 + 175.0991 620050.2 30 + 176.1071 816010.2 40 + 179.0668 1269056.1 62 + 181.0826 560056 27 + 184.0761 673376.6 33 + 185.0832 250631 12 + 186.0902 1495795 73 + 188.0686 212963.8 10 + 189.0772 976296 48 + 191.0671 734733.1 36 + 195.0613 356371 17 + 198.092 575346.3 28 + 199.0991 2221307.2 109 + 200.1064 1210025.6 59 + 203.0927 6262648 309 + 209.0776 481155.7 23 + 215.0929 1753637.9 86 + 229.1089 917800.4 45 + 255.1245 1221800 60 + 257.1401 605112.9 29 + 322.1671 552771.9 27 + 326.135 305784.5 15 + 344.1452 1613056.4 79 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208005.txt b/Eawag/MSBNK-Eawag-EQ01208005.txt new file mode 100644 index 00000000000..c6fc98a4165 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208005.txt @@ -0,0 +1,211 @@ +ACCESSION: MSBNK-Eawag-EQ01208005 +RECORD_TITLE: Posaconazole; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12080 +CH$NAME: Posaconazole +CH$NAME: Posaconazole DiastereoisoMer 2 +CH$NAME: 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C37H42F2N8O4 +CH$EXACT_MASS: 700.329708264 +CH$SMILES: CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F +CH$IUPAC: InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3 +CH$LINK: PUBCHEM CID:21910730 +CH$LINK: INCHIKEY RAGOYPUPXAKGKH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-736 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.182 min +MS$FOCUSED_ION: BASE_PEAK 351.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 701.337 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00or-0900000000-9cef0d2bf88afc354897 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0389 C6H5+ 1 77.0386 3.85 + 79.0542 C6H7+ 2 79.0542 -0.11 + 80.0493 FH5N4+ 2 80.0493 0.18 + 91.0544 C7H7+ 2 91.0542 2.01 + 92.0495 C6H6N+ 2 92.0495 -0.02 + 103.0541 C8H7+ 2 103.0542 -0.84 + 104.0496 C7H6N+ 2 104.0495 1.55 + 105.0447 C6H5N2+ 2 105.0447 -0.45 + 105.0574 C7H7N+ 2 105.0573 1.12 + 105.07 C8H9+ 2 105.0699 0.87 + 106.0651 C7H8N+ 2 106.0651 -0.53 + 107.0494 C7H7O+ 2 107.0491 2.39 + 115.0543 C9H7+ 2 115.0542 0.98 + 117.0695 C4H8FN3+ 2 117.0697 -1.55 + 118.0651 C8H8N+ 2 118.0651 0.17 + 119.0617 C4H8FN2O+ 1 119.0615 1.76 + 119.0729 C8H9N+ 2 119.073 -0.07 + 120.0444 C7H6NO+ 2 120.0444 0.14 + 120.0808 C8H10N+ 2 120.0808 0.26 + 121.0524 C7H7NO+ 2 121.0522 1.41 + 121.0635 C6H7N3+ 2 121.0634 0.13 + 122.0601 C7H8NO+ 2 122.06 0.29 + 127.0354 C7H5F2+ 1 127.0354 0.28 + 128.062 C5H7FN3+ 3 128.0619 1.2 + 129.0696 C5H8FN3+ 3 129.0697 -0.21 + 130.0651 C9H8N+ 2 130.0651 -0.31 + 131.0495 C9H7O+ 3 131.0491 3.01 + 131.0606 C8H7N2+ 2 131.0604 1.47 + 131.0731 C9H9N+ 2 131.073 1.45 + 132.0567 C4H7FN3O+ 2 132.0568 -0.81 + 132.0682 C8H8N2+ 2 132.0682 0.31 + 133.0521 C8H7NO+ 2 133.0522 -0.67 + 133.0641 C4H8FN3O+ 1 133.0646 -3.55 + 133.088 C4H10FN4+ 2 133.0884 -3.24 + 134.0601 C8H8NO+ 2 134.06 0.37 + 134.0836 C3H9FN5+ 2 134.0836 -0.57 + 135.0678 C8H9NO+ 2 135.0679 -0.41 + 136.0755 C3H9FN4O+ 2 136.0755 -0.05 + 139.0353 C8H5F2+ 1 139.0354 -0.57 + 141.0147 C7H3F2O+ 1 141.0146 0.06 + 141.0512 C8H7F2+ 2 141.051 1.4 + 143.073 C10H9N+ 3 143.073 0.16 + 144.0562 F2H6N6O+ 3 144.0566 -2.84 + 144.0809 C10H10N+ 3 144.0808 0.91 + 145.0646 C5H8FN3O+ 3 145.0646 -0.19 + 145.0765 C9H9N2+ 4 145.076 2.94 + 145.088 C5H10FN4+ 3 145.0884 -2.96 + 146.0475 C8H6N2O+ 2 146.0475 0.07 + 146.0601 C9H8NO+ 2 146.06 0.26 + 146.0721 C10H10O+ 3 146.0726 -3.31 + 146.0965 C10H12N+ 3 146.0964 0.51 + 147.0679 C9H9NO+ 2 147.0679 0.38 + 148.0758 C9H10NO+ 2 148.0757 0.49 + 148.0899 C7H13FO2+ 3 148.0894 3.57 + 149.0837 C9H11NO+ 3 149.0835 1.43 + 151.0358 C9H5F2+ 2 151.0354 2.45 + 153.0513 C9H7F2+ 2 153.051 1.65 + 156.081 C11H10N+ 4 156.0808 1.3 + 158.0726 C6H9FN3O+ 3 158.0724 1.45 + 158.0969 C11H12N+ 4 158.0964 3.05 + 159.0677 C5H8FN4O+ 3 159.0677 -0.06 + 160.0728 C7H12O4+ 2 160.073 -1.52 + 160.0877 C11H12O+ 4 160.0883 -3.6 + 161.07 C2H6FN8+ 3 161.0694 3.97 + 162.0919 C10H12NO+ 4 162.0913 3.18 + 164.0432 C10H6F2+ 1 164.0432 -0.18 + 165.0509 C10H7F2+ 1 165.051 -0.62 + 170.0541 C9H8F2O+ 2 170.0538 1.68 + 170.0966 C12H12N+ 4 170.0964 1.12 + 171.0617 C9H9F2O+ 2 171.0616 0.53 + 172.0745 C9H8N4+ 3 172.0743 0.83 + 174.0664 C9H8N3O+ 3 174.0662 1.15 + 174.0911 C6H11FN4O+ 3 174.0911 -0.19 + 175.0995 C11H13NO+ 5 175.0992 2.08 + 184.1123 C13H14N+ 4 184.1121 1.13 + 186.0899 C10H10N4+ 2 186.09 -0.45 + 187.0615 C9H7N4O+ 3 187.0614 0.19 + 188.0689 C4H7FN7O+ 3 188.0691 -1.09 + 188.1061 C2H12F2N7O+ 5 188.1066 -2.5 + 189.0771 C9H9N4O+ 2 189.0771 -0.18 + 198.0918 C8H11FN4O+ 5 198.0911 3.31 + 200.1076 C13H14NO+ 4 200.107 3.14 + 203.0926 C5H10FN7O+ 2 203.0925 0.33 + 229.1089 C4H13F2N7O2+ 5 229.1093 -1.88 +PK$NUM_PEAK: 84 +PK$PEAK: m/z int. rel.int. + 77.0389 528647.8 23 + 79.0542 493614.3 22 + 80.0493 335797.8 15 + 91.0544 2383828.2 108 + 92.0495 275181.7 12 + 103.0541 779434.6 35 + 104.0496 710090.6 32 + 105.0447 273371.6 12 + 105.0574 578237.2 26 + 105.07 373534.7 16 + 106.0651 1401599.9 63 + 107.0494 556638.2 25 + 115.0543 559418 25 + 117.0695 481377.5 21 + 118.0651 7308596 331 + 119.0617 339463 15 + 119.0729 5444823 246 + 120.0444 2134058.2 96 + 120.0808 4133177.5 187 + 121.0524 1880011.4 85 + 121.0635 338748.9 15 + 122.0601 1819540.8 82 + 127.0354 22042420 999 + 128.062 308114.8 13 + 129.0696 443591.2 20 + 130.0651 1597679.5 72 + 131.0495 337729.7 15 + 131.0606 949955.9 43 + 131.0731 655998.1 29 + 132.0567 463921.6 21 + 132.0682 476857.2 21 + 133.0521 569830.9 25 + 133.0641 318547.3 14 + 133.088 276987.6 12 + 134.0601 1813532.5 82 + 134.0836 217099.2 9 + 135.0678 1341104.8 60 + 136.0755 1617849.9 73 + 139.0353 641404.5 29 + 141.0147 2148464.5 97 + 141.0512 747952.6 33 + 143.073 485205.9 21 + 144.0562 496449.6 22 + 144.0809 1642582.9 74 + 145.0646 527889.2 23 + 145.0765 379834.3 17 + 145.088 1055857.9 47 + 146.0475 320884.1 14 + 146.0601 1990703.9 90 + 146.0721 564699.9 25 + 146.0965 822004.6 37 + 147.0679 721183.5 32 + 148.0758 5018734.5 227 + 148.0899 402161.8 18 + 149.0837 597634 27 + 151.0358 448148.4 20 + 153.0513 1290288.1 58 + 156.081 517401.8 23 + 158.0726 269811.7 12 + 158.0969 792258.2 35 + 159.0677 529625.6 24 + 160.0728 1593926.8 72 + 160.0877 986405.4 44 + 161.07 1161327 52 + 162.0919 699262.1 31 + 164.0432 2025921.5 91 + 165.0509 278854.2 12 + 170.0541 359534.2 16 + 170.0966 637370.9 28 + 171.0617 685160.9 31 + 172.0745 1133090.5 51 + 174.0664 331120.6 15 + 174.0911 2644907.8 119 + 175.0995 272588 12 + 184.1123 608214.5 27 + 186.0899 1012286.8 45 + 187.0615 1650117.2 74 + 188.0689 351211.3 15 + 188.1061 367440.2 16 + 189.0771 1212147.1 54 + 198.0918 494177.7 22 + 200.1076 484622.9 21 + 203.0926 2207097 100 + 229.1089 404437 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208006.txt b/Eawag/MSBNK-Eawag-EQ01208006.txt new file mode 100644 index 00000000000..8c672431d64 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208006.txt @@ -0,0 +1,195 @@ +ACCESSION: MSBNK-Eawag-EQ01208006 +RECORD_TITLE: Posaconazole; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12080 +CH$NAME: Posaconazole +CH$NAME: Posaconazole DiastereoisoMer 2 +CH$NAME: 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C37H42F2N8O4 +CH$EXACT_MASS: 700.329708264 +CH$SMILES: CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F +CH$IUPAC: InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3 +CH$LINK: PUBCHEM CID:21910730 +CH$LINK: INCHIKEY RAGOYPUPXAKGKH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-736 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.182 min +MS$FOCUSED_ION: BASE_PEAK 351.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 701.337 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00or-1900000000-a7cf546d97df78a163b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 2 77.0386 -0.51 + 78.0463 C6H6+ 2 78.0464 -1.33 + 79.0543 C6H7+ 2 79.0542 0.66 + 80.0493 FH5N4+ 2 80.0493 -0.01 + 91.0542 C7H7+ 2 91.0542 0.26 + 92.0495 C6H6N+ 2 92.0495 0.23 + 93.0573 C6H7N+ 2 93.0573 0.49 + 93.0699 C7H9+ 2 93.0699 0.13 + 94.0415 C6H6O+ 2 94.0413 1.62 + 94.0654 C6H8N+ 2 94.0651 2.7 + 95.0493 C6H7O+ 2 95.0491 1.46 + 101.0198 C5H3F2+ 1 101.0197 0.83 + 103.0543 C8H7+ 2 103.0542 0.27 + 104.0496 C7H6N+ 2 104.0495 0.75 + 105.045 C6H5N2+ 2 105.0447 2.38 + 105.0699 C8H9+ 2 105.0699 -0.14 + 106.0651 C7H8N+ 2 106.0651 -0.67 + 107.0292 C7H4F+ 2 107.0292 0.23 + 116.0495 C8H6N+ 2 116.0495 0.35 + 117.0575 C8H7N+ 2 117.0573 1.4 + 117.0697 C4H8FN3+ 2 117.0697 0.41 + 118.0531 C7H6N2+ 1 118.0525 4.59 + 118.0651 C8H8N+ 2 118.0651 0.11 + 119.0609 C7H7N2+ 1 119.0604 4.57 + 119.0729 C8H9N+ 2 119.073 -0.65 + 120.0445 C7H6NO+ 2 120.0444 0.97 + 121.0523 C7H7NO+ 2 121.0522 0.91 + 121.0635 C6H7N3+ 2 121.0634 0.7 + 122.0602 C7H8NO+ 2 122.06 1.29 + 127.0354 C7H5F2+ 1 127.0354 0.04 + 128.0622 C5H7FN3+ 3 128.0619 2.63 + 129.07 C10H9+ 3 129.0699 0.96 + 130.0652 C9H8N+ 2 130.0651 0.28 + 131.049 C9H7O+ 2 131.0491 -0.72 + 131.0605 C8H7N2+ 2 131.0604 0.89 + 131.0732 C9H9N+ 2 131.073 1.8 + 132.0564 C4H7FN3O+ 2 132.0568 -2.54 + 132.0682 C8H8N2+ 2 132.0682 -0.15 + 133.0642 C4H8FN3O+ 2 133.0646 -3.09 + 133.0761 C8H9N2+ 2 133.076 0.89 + 134.0601 C8H8NO+ 2 134.06 0.71 + 134.0836 C3H9FN5+ 2 134.0836 -0.57 + 135.0679 C8H9NO+ 2 135.0679 0.6 + 136.0754 C3H9FN4O+ 2 136.0755 -0.73 + 139.0357 C8H5F2+ 2 139.0354 2.17 + 141.0147 C7H3F2O+ 1 141.0146 0.38 + 141.0264 C6H3F2N2+ 2 141.0259 3.93 + 141.0514 C8H7F2+ 2 141.051 2.59 + 143.0733 C10H9N+ 4 143.073 2.18 + 144.0563 F2H6N6O+ 4 144.0566 -2.1 + 145.0394 C3H4FN5O+ 2 145.0394 -0.47 + 145.0645 C5H8FN3O+ 3 145.0646 -0.4 + 145.0761 C9H9N2+ 2 145.076 0.83 + 146.0596 C9H8NO+ 2 146.06 -3.09 + 146.072 C10H10O+ 3 146.0726 -4.05 + 146.0967 C10H12N+ 4 146.0964 2.08 + 147.068 C9H9NO+ 2 147.0679 0.79 + 147.0919 C9H11N2+ 3 147.0917 1.79 + 148.0756 C9H10NO+ 2 148.0757 -0.44 + 151.0354 C9H5F2+ 1 151.0354 -0.17 + 153.0511 C9H7F2+ 1 153.051 0.16 + 154.0653 C11H8N+ 3 154.0651 1.09 + 156.0809 C11H10N+ 3 156.0808 0.52 + 158.0724 C6H9FN3O+ 3 158.0724 -0.29 + 158.0964 C11H12N+ 3 158.0964 -0.23 + 160.0735 C7H12O4+ 3 160.073 3.06 + 164.0433 C10H6F2+ 2 164.0432 0.57 + 170.0969 C12H12N+ 4 170.0964 2.91 + 171.0598 C7H7F2N3+ 2 171.0603 -2.5 + 174.0907 CH10F2N7O+ 5 174.0909 -1.58 + 184.0758 C12H10NO+ 4 184.0757 0.43 + 184.1123 C13H14N+ 5 184.1121 1.22 + 187.0614 C9H7N4O+ 2 187.0614 -0.3 + 189.077 C9H9N4O+ 2 189.0771 -0.27 + 200.1073 C13H14NO+ 5 200.107 1.62 + 203.0927 C5H10FN7O+ 3 203.0925 0.78 +PK$NUM_PEAK: 76 +PK$PEAK: m/z int. rel.int. + 77.0385 1701044.5 73 + 78.0463 260272.8 11 + 79.0543 1295401.5 56 + 80.0493 439171.4 19 + 91.0542 4577610.5 198 + 92.0495 705078.3 30 + 93.0573 381720.3 16 + 93.0699 551145.8 23 + 94.0415 370879.2 16 + 94.0654 598482.1 26 + 95.0493 947976.7 41 + 101.0198 350535.3 15 + 103.0543 1368008.6 59 + 104.0496 1892118.9 82 + 105.045 677650.9 29 + 105.0699 647595.1 28 + 106.0651 1808775 78 + 107.0292 475709.1 20 + 116.0495 309741.8 13 + 117.0575 2279531.2 99 + 117.0697 524604.8 22 + 118.0531 947030.6 41 + 118.0651 10033041 436 + 119.0609 561233.1 24 + 119.0729 4194147 182 + 120.0445 2885644.5 125 + 121.0523 1446649.4 62 + 121.0635 346877.1 15 + 122.0602 1384917.8 60 + 127.0354 22985738 999 + 128.0622 569977.6 24 + 129.07 679071.9 29 + 130.0652 2235500.8 97 + 131.049 474336.4 20 + 131.0605 1366641.1 59 + 131.0732 1090783.6 47 + 132.0564 562970.1 24 + 132.0682 505692.6 21 + 133.0642 288328.2 12 + 133.0761 567024.6 24 + 134.0601 1900242.9 82 + 134.0836 317061.4 13 + 135.0679 813954.4 35 + 136.0754 988367.2 42 + 139.0357 661087.5 28 + 141.0147 1613307 70 + 141.0264 375255.4 16 + 141.0514 526398.4 22 + 143.0733 513585.4 22 + 144.0563 550776.4 23 + 145.0394 367959.7 15 + 145.0645 515465.1 22 + 145.0761 443307.4 19 + 146.0596 1563261.9 67 + 146.072 573202.8 24 + 146.0967 778790.6 33 + 147.068 364961.9 15 + 147.0919 316759.9 13 + 148.0756 2086772.9 90 + 151.0354 739949.9 32 + 153.0511 800515.6 34 + 154.0653 376633.4 16 + 156.0809 615166.6 26 + 158.0724 396121.4 17 + 158.0964 1049087.8 45 + 160.0735 1434352.6 62 + 164.0433 2704653.8 117 + 170.0969 648480.4 28 + 171.0598 396776.8 17 + 174.0907 1010534.5 43 + 184.0758 563097.9 24 + 184.1123 627265.6 27 + 187.0614 962659.4 41 + 189.077 510692.4 22 + 200.1073 258033.5 11 + 203.0927 576742 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208007.txt b/Eawag/MSBNK-Eawag-EQ01208007.txt new file mode 100644 index 00000000000..35a7c7cdf3b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208007.txt @@ -0,0 +1,161 @@ +ACCESSION: MSBNK-Eawag-EQ01208007 +RECORD_TITLE: Posaconazole; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12080 +CH$NAME: Posaconazole +CH$NAME: Posaconazole DiastereoisoMer 2 +CH$NAME: 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C37H42F2N8O4 +CH$EXACT_MASS: 700.329708264 +CH$SMILES: CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F +CH$IUPAC: InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3 +CH$LINK: PUBCHEM CID:21910730 +CH$LINK: INCHIKEY RAGOYPUPXAKGKH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-736 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.182 min +MS$FOCUSED_ION: BASE_PEAK 351.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 701.337 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-3900000000-a63e623bc605c4f7662f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 2 77.0386 -0.01 + 78.0339 C5H4N+ 2 78.0338 1.44 + 78.0466 C6H6+ 1 78.0464 2.77 + 79.0543 C6H7+ 2 79.0542 0.57 + 81.0336 C5H5O+ 2 81.0335 1.59 + 89.0385 C7H5+ 2 89.0386 -0.33 + 90.034 C6H4N+ 2 90.0338 1.61 + 91.0542 C7H7+ 2 91.0542 -0.25 + 92.0497 C6H6N+ 2 92.0495 2.22 + 93.0575 C6H7N+ 2 93.0573 1.89 + 93.0699 C7H9+ 2 93.0699 -0.28 + 94.0415 C6H6O+ 2 94.0413 1.95 + 94.0653 C6H8N+ 2 94.0651 1.4 + 95.0491 C6H7O+ 2 95.0491 -0.23 + 96.0446 C5H6NO+ 2 96.0444 2.36 + 101.0197 C5H3F2+ 1 101.0197 -0.07 + 103.0418 C7H5N+ 2 103.0417 1.48 + 104.0494 C7H6N+ 2 104.0495 -0.72 + 105.0447 C6H5N2+ 2 105.0447 -0.67 + 105.0576 C7H7N+ 2 105.0573 2.5 + 105.0702 C8H9+ 1 105.0699 3.34 + 106.065 C7H8N+ 2 106.0651 -1.03 + 107.0293 C7H4F+ 2 107.0292 1.23 + 107.0491 C7H7O+ 2 107.0491 -0.81 + 111.0441 C6H7O2+ 2 111.0441 0.31 + 115.0543 C9H7+ 2 115.0542 0.58 + 116.0498 C8H6N+ 2 116.0495 2.65 + 116.0619 C4H7FN3+ 2 116.0619 0.8 + 117.0465 CH7F2N2O2+ 1 117.047 -3.96 + 117.0575 C8H7N+ 2 117.0573 1.59 + 117.0694 C4H8FN3+ 2 117.0697 -2.46 + 118.0529 C7H6N2+ 2 118.0525 3.17 + 119.0606 C7H7N2+ 2 119.0604 1.94 + 119.073 C8H9N+ 2 119.073 0.31 + 120.0443 C7H6NO+ 2 120.0444 -0.49 + 121.0402 C6H5N2O+ 1 121.0396 4.4 + 121.0524 C7H7NO+ 2 121.0522 1.48 + 122.0603 C7H8NO+ 2 122.06 1.98 + 127.0354 C7H5F2+ 1 127.0354 0.04 + 129.0698 C10H9+ 3 129.0699 -0.7 + 130.0651 C9H8N+ 2 130.0651 0.16 + 131.0606 C8H7N2+ 2 131.0604 1.47 + 131.0734 C9H9N+ 3 131.073 3.08 + 132.0446 C8H6NO+ 2 132.0444 1.63 + 132.0561 C4H7FN3O+ 2 132.0568 -4.74 + 132.0687 C8H8N2+ 3 132.0682 3.43 + 132.081 C9H10N+ 2 132.0808 1.45 + 133.0762 C8H9N2+ 2 133.076 1.35 + 141.0261 C6H3F2N2+ 1 141.0259 1.34 + 143.073 C10H9N+ 3 143.073 0.16 + 144.0807 C10H10N+ 3 144.0808 -0.57 + 145.0395 C3H4FN5O+ 2 145.0394 0.48 + 145.0649 C10H9O+ 3 145.0648 0.96 + 151.0355 C9H5F2+ 1 151.0354 0.94 + 154.065 C6H7FN4+ 3 154.0649 0.2 + 156.0803 CH8F2N7+ 3 156.0804 -0.44 + 158.0967 C11H12N+ 4 158.0964 1.89 + 164.0434 C10H6F2+ 2 164.0432 1.03 + 170.0537 C9H8F2O+ 1 170.0538 -0.38 +PK$NUM_PEAK: 59 +PK$PEAK: m/z int. rel.int. + 77.0386 3397452.8 204 + 78.0339 541881 32 + 78.0466 596845.8 35 + 79.0543 1341748.1 80 + 81.0336 342354.5 20 + 89.0385 818415 49 + 90.034 953197.8 57 + 91.0542 6666121 401 + 92.0497 862533.6 51 + 93.0575 596943.4 35 + 93.0699 379857.5 22 + 94.0415 723443.3 43 + 94.0653 498547.4 30 + 95.0491 2859660.2 172 + 96.0446 365827.4 22 + 101.0197 2182485.5 131 + 103.0418 395203.6 23 + 104.0494 3025483 182 + 105.0447 1767585.9 106 + 105.0576 843729.2 50 + 105.0702 427458.2 25 + 106.065 1681760.8 101 + 107.0293 1606604.6 96 + 107.0491 649664.2 39 + 111.0441 270591.9 16 + 115.0543 2142562.2 129 + 116.0498 540437.1 32 + 116.0619 314651.1 18 + 117.0465 399063.5 24 + 117.0575 3054564.2 184 + 117.0694 574242.7 34 + 118.0529 1428634.5 86 + 119.0606 882384.8 53 + 119.073 1318310 79 + 120.0443 2659735.2 160 + 121.0402 411908.4 24 + 121.0524 341875.3 20 + 122.0603 270621.1 16 + 127.0354 16574997 999 + 129.0698 486642.4 29 + 130.0651 2514739.5 151 + 131.0606 1855705.9 111 + 131.0734 583893.2 35 + 132.0446 435753.7 26 + 132.0561 389428.5 23 + 132.0687 431575.3 26 + 132.081 904405.3 54 + 133.0762 436078.6 26 + 141.0261 449899.5 27 + 143.073 730138 44 + 144.0807 1281320.2 77 + 145.0395 440338.1 26 + 145.0649 550474.8 33 + 151.0355 773893.2 46 + 154.065 291271.5 17 + 156.0803 365848.4 22 + 158.0967 329774.6 19 + 164.0434 1483339.9 89 + 170.0537 728205.5 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208008.txt b/Eawag/MSBNK-Eawag-EQ01208008.txt new file mode 100644 index 00000000000..50acb3a0d1e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208008.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-Eawag-EQ01208008 +RECORD_TITLE: Posaconazole; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12080 +CH$NAME: Posaconazole +CH$NAME: Posaconazole DiastereoisoMer 2 +CH$NAME: 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C37H42F2N8O4 +CH$EXACT_MASS: 700.329708264 +CH$SMILES: CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F +CH$IUPAC: InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3 +CH$LINK: PUBCHEM CID:21910730 +CH$LINK: INCHIKEY RAGOYPUPXAKGKH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-736 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.182 min +MS$FOCUSED_ION: BASE_PEAK 351.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 701.337 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fvl-6900000000-0a3b379151dc7369ff9b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.0043 C3HF2+ 1 75.0041 2.41 + 75.0229 C6H3+ 2 75.0229 -0.12 + 76.0309 C6H4+ 2 76.0308 1.34 + 77.0197 C3H3F2+ 1 77.0197 -0.12 + 77.0386 C6H5+ 2 77.0386 0.58 + 78.034 C5H4N+ 2 78.0338 2.13 + 78.0464 C6H6+ 2 78.0464 0.33 + 79.0542 C6H7+ 2 79.0542 0.08 + 81.0336 C5H5O+ 2 81.0335 1.78 + 89.0386 C7H5+ 2 89.0386 0.53 + 90.034 C6H4N+ 2 90.0338 2.03 + 90.0462 C2H5FN3+ 2 90.0462 0.15 + 91.0418 C6H5N+ 2 91.0417 1.71 + 91.0542 C7H7+ 2 91.0542 0.26 + 92.0497 C6H6N+ 2 92.0495 2.05 + 93.0573 C6H7N+ 2 93.0573 -0.33 + 94.0414 C6H6O+ 2 94.0413 0.65 + 95.0492 C6H7O+ 2 95.0491 0.82 + 96.0446 C5H6NO+ 2 96.0444 1.81 + 99.0231 C8H3+ 2 99.0229 1.75 + 101.0198 C5H3F2+ 1 101.0197 0.76 + 102.0465 C3H5FN3+ 2 102.0462 3.26 + 103.0543 C8H7+ 2 103.0542 0.64 + 104.0495 C7H6N+ 2 104.0495 0.67 + 105.0447 C6H5N2+ 2 105.0447 -0.09 + 105.0575 C7H7N+ 2 105.0573 2.28 + 106.0651 C7H8N+ 2 106.0651 -0.31 + 107.0292 C7H4F+ 2 107.0292 0.37 + 107.0492 C7H7O+ 2 107.0491 0.61 + 111.0443 C6H7O2+ 2 111.0441 2.16 + 115.0543 C9H7+ 2 115.0542 0.31 + 116.0496 C8H6N+ 2 116.0495 0.74 + 117.0575 C8H7N+ 2 117.0573 1.53 + 118.0529 C7H6N2+ 2 118.0525 2.91 + 118.0651 C8H8N+ 2 118.0651 -0.15 + 119.0376 C4H6FNO2+ 1 119.0377 -0.82 + 119.0604 C7H7N2+ 2 119.0604 0.08 + 120.0448 C7H6NO+ 1 120.0444 3.57 + 121.0395 C6H5N2O+ 2 121.0396 -1.27 + 127.0355 C7H5F2+ 1 127.0354 0.64 + 128.0619 C5H7FN3+ 3 128.0619 0.49 + 131.0603 C8H7N2+ 2 131.0604 -0.74 + 131.072 C3H12FO4+ 1 131.0714 4.33 + 132.0448 C8H6NO+ 3 132.0444 3.02 + 134.0605 C8H8NO+ 3 134.06 3.22 + 138.0276 C8H4F2+ 1 138.0276 0.29 + 141.0264 C6H3F2N2+ 2 141.0259 3.61 + 144.0809 C10H10N+ 3 144.0808 1.02 + 151.035 C9H5F2+ 1 151.0354 -2.4 + 154.0652 C11H8N+ 3 154.0651 0.59 + 164.0431 C10H6F2+ 1 164.0432 -0.73 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 75.0043 516204.4 56 + 75.0229 660916.5 72 + 76.0309 525127.5 57 + 77.0197 398474 43 + 77.0386 6723993.5 736 + 78.034 1325279 145 + 78.0464 925884.8 101 + 79.0542 1563571 171 + 81.0336 324759.8 35 + 89.0386 1767119.1 193 + 90.034 2140308.2 234 + 90.0462 1009424.7 110 + 91.0418 952156.6 104 + 91.0542 8444034 925 + 92.0497 725466.1 79 + 93.0573 593815.2 65 + 94.0414 553980.1 60 + 95.0492 4969813.5 544 + 96.0446 650179.6 71 + 99.0231 546110.5 59 + 101.0198 5408201 592 + 102.0465 541880.9 59 + 103.0543 1614109.5 176 + 104.0495 3149123.5 344 + 105.0447 2114151.2 231 + 105.0575 392211.8 42 + 106.0651 1059325.5 116 + 107.0292 3702496 405 + 107.0492 584031.1 63 + 111.0443 651618.2 71 + 115.0543 2931867.2 321 + 116.0496 604680 66 + 117.0575 2964425.2 324 + 118.0529 944507.4 103 + 118.0651 6067618 664 + 119.0376 260192.5 28 + 119.0604 389011.2 42 + 120.0448 966167.3 105 + 121.0395 564586.9 61 + 127.0355 9118964 999 + 128.0619 1244878.2 136 + 131.0603 1123458.4 123 + 131.072 299899.5 32 + 132.0448 252043.7 27 + 134.0605 429466.2 47 + 138.0276 433662.5 47 + 141.0264 536734.6 58 + 144.0809 484116.8 53 + 151.035 739701.2 81 + 154.0652 297946.9 32 + 164.0431 1364229.1 149 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208009.txt b/Eawag/MSBNK-Eawag-EQ01208009.txt new file mode 100644 index 00000000000..311c2128d4e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208009.txt @@ -0,0 +1,155 @@ +ACCESSION: MSBNK-Eawag-EQ01208009 +RECORD_TITLE: Posaconazole; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12080 +CH$NAME: Posaconazole +CH$NAME: Posaconazole DiastereoisoMer 2 +CH$NAME: 4-[4-[4-[4-[[5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(2-hydroxypentan-3-yl)-1,2,4-triazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C37H42F2N8O4 +CH$EXACT_MASS: 700.329708264 +CH$SMILES: CCC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5CC(OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F +CH$IUPAC: InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3 +CH$LINK: PUBCHEM CID:21910730 +CH$LINK: INCHIKEY RAGOYPUPXAKGKH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-736 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.182 min +MS$FOCUSED_ION: BASE_PEAK 351.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 701.337 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fvl-5900000000-257e2011dd42e70d26aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.0044 C3HF2+ 1 75.0041 4.44 + 75.023 C6H3+ 2 75.0229 0.39 + 76.0309 C6H4+ 2 76.0308 1.74 + 77.0198 C3H3F2+ 1 77.0197 0.37 + 77.0386 C6H5+ 2 77.0386 0.09 + 78.0339 C5H4N+ 2 78.0338 0.56 + 78.0464 C6H6+ 2 78.0464 0.04 + 80.0493 FH5N4+ 2 80.0493 0.46 + 81.0335 C5H5O+ 2 81.0335 -0.2 + 89.0386 C7H5+ 2 89.0386 0.27 + 90.0338 C6H4N+ 2 90.0338 0.25 + 90.046 C2H5FN3+ 2 90.0462 -2.13 + 91.0542 C7H7+ 2 91.0542 0.09 + 92.0495 C6H6N+ 2 92.0495 0.23 + 94.0414 C6H6O+ 2 94.0413 0.81 + 95.0492 C6H7O+ 2 95.0491 0.66 + 99.0233 C8H3+ 1 99.0229 3.44 + 101.0197 C5H3F2+ 1 101.0197 -0.23 + 102.0463 C3H5FN3+ 2 102.0462 1.39 + 103.0544 C8H7+ 2 103.0542 1.3 + 104.0495 C7H6N+ 2 104.0495 -0.06 + 105.0447 C6H5N2+ 2 105.0447 0.13 + 105.0575 C7H7N+ 2 105.0573 2.35 + 106.0652 C7H8N+ 2 106.0651 0.62 + 107.0292 C7H4F+ 2 107.0292 0.66 + 107.0492 C7H7O+ 2 107.0491 0.75 + 111.0442 C6H7O2+ 2 111.0441 1.06 + 115.0542 C9H7+ 2 115.0542 0.12 + 116.0495 C8H6N+ 2 116.0495 0.28 + 116.0619 C4H7FN3+ 2 116.0619 0.2 + 117.0465 CH7F2N2O2+ 1 117.047 -4.03 + 117.0574 C8H7N+ 2 117.0573 1.2 + 118.0529 C7H6N2+ 2 118.0525 2.85 + 118.0652 C8H8N+ 2 118.0651 0.82 + 119.0372 C4H6FNO2+ 1 119.0377 -4.54 + 120.0448 C7H6NO+ 1 120.0444 3.38 + 121.0401 C6H5N2O+ 1 121.0396 4.09 + 127.0354 C7H5F2+ 1 127.0354 0.34 + 130.0651 C9H8N+ 2 130.0651 -0.31 + 131.0492 C9H7O+ 2 131.0491 0.21 + 131.0607 C8H7N2+ 2 131.0604 2.17 + 131.0719 C3H12FO4+ 1 131.0714 3.63 + 132.0448 C8H6NO+ 3 132.0444 3.25 + 132.0565 C4H7FN3O+ 2 132.0568 -2.31 + 134.0602 C8H8NO+ 2 134.06 1.17 + 138.028 C8H4F2+ 2 138.0276 3.5 + 141.0265 C6H3F2N2+ 2 141.0259 4.58 + 143.0729 C10H9N+ 3 143.073 -0.59 + 144.0565 F2H6N6O+ 3 144.0566 -0.51 + 144.0809 C10H10N+ 3 144.0808 0.59 + 145.0646 C5H8FN3O+ 3 145.0646 0.34 + 146.0602 C9H8NO+ 2 146.06 1.09 + 151.0357 C9H5F2+ 2 151.0354 2.15 + 154.065 C6H7FN4+ 3 154.0649 0.4 + 164.0428 C10H6F2+ 1 164.0432 -2.31 + 170.0536 C9H8F2O+ 1 170.0538 -1.1 +PK$NUM_PEAK: 56 +PK$PEAK: m/z int. rel.int. + 75.0044 260438.3 32 + 75.023 698573.1 86 + 76.0309 716967.3 89 + 77.0198 511181 63 + 77.0386 4960660.5 616 + 78.0339 934253.2 116 + 78.0464 737059.2 91 + 80.0493 912204.9 113 + 81.0335 377027.2 46 + 89.0386 1936365.6 240 + 90.0338 1677091.6 208 + 90.046 981349.7 121 + 91.0542 7625330 947 + 92.0495 645720.9 80 + 94.0414 723535.3 89 + 95.0492 4678083 580 + 99.0233 615765.1 76 + 101.0197 4347147 539 + 102.0463 423483.5 52 + 103.0544 1408763.4 174 + 104.0495 2232115.8 277 + 105.0447 1922390 238 + 105.0575 377051.9 46 + 106.0652 990471.7 123 + 107.0292 3809888.8 473 + 107.0492 422473.2 52 + 111.0442 479853 59 + 115.0542 2800842 347 + 116.0495 609349.8 75 + 116.0619 209895.2 26 + 117.0465 239897.6 29 + 117.0574 3122799.5 387 + 118.0529 963396.6 119 + 118.0652 5136499.5 637 + 119.0372 244661.9 30 + 120.0448 1098278.8 136 + 121.0401 401626.3 49 + 127.0354 8043798.5 999 + 130.0651 2134197 265 + 131.0492 505170.5 62 + 131.0607 875703.8 108 + 131.0719 279035.8 34 + 132.0448 232841.8 28 + 132.0565 271413.4 33 + 134.0602 446842.5 55 + 138.028 349269.7 43 + 141.0265 345036.9 42 + 143.0729 382348.1 47 + 144.0565 312085.3 38 + 144.0809 394495.5 48 + 145.0646 239242.1 29 + 146.0602 240021.7 29 + 151.0357 906533 112 + 154.065 592515.4 73 + 164.0428 1013278.7 125 + 170.0536 473243.2 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208101.txt b/Eawag/MSBNK-Eawag-EQ01208101.txt new file mode 100644 index 00000000000..1c8f7a76c99 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208101.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01208101 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-706 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.257 min +MS$FOCUSED_ION: BASE_PEAK 671.3916 +MS$FOCUSED_ION: PRECURSOR_M/Z 671.3915 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000009000-236fc834539ee57baf73 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 570.3072 C33H40N5O4+ 2 570.3075 -0.5 + 671.3918 C38H51N6O5+ 1 671.3915 0.36 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 570.3072 2139480.5 4 + 671.3918 480610560 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208102.txt b/Eawag/MSBNK-Eawag-EQ01208102.txt new file mode 100644 index 00000000000..56901276ecb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208102.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01208102 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-706 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.257 min +MS$FOCUSED_ION: BASE_PEAK 671.3916 +MS$FOCUSED_ION: PRECURSOR_M/Z 671.3915 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000293000-807c1667f126131784d0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 173.0711 C10H9N2O+ 1 173.0709 0.86 + 242.0924 C13H12N3O2+ 1 242.0924 0.1 + 270.0876 C14H12N3O3+ 2 270.0873 0.94 + 311.2132 C20H27N2O+ 1 311.2118 4.57 + 367.2749 C24H35N2O+ 1 367.2744 1.43 + 416.1608 C24H22N3O4+ 3 416.1605 0.69 + 433.1872 C24H25N4O4+ 2 433.187 0.49 + 570.308 C33H40N5O4+ 3 570.3075 1 + 671.3921 C38H51N6O5+ 1 671.3915 0.81 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 173.0711 459603.2 2 + 242.0924 3804903.8 17 + 270.0876 3610449 16 + 311.2132 1749489.4 8 + 367.2749 16186835 74 + 416.1608 23181496 106 + 433.1872 42332676 194 + 570.308 217971280 999 + 671.3921 92133736 422 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208103.txt b/Eawag/MSBNK-Eawag-EQ01208103.txt new file mode 100644 index 00000000000..2406e4878e9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208103.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Eawag-EQ01208103 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-706 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.257 min +MS$FOCUSED_ION: BASE_PEAK 671.3916 +MS$FOCUSED_ION: PRECURSOR_M/Z 671.3915 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dl-0791420000-3df67c81e5a814155379 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0544 C7H7+ 1 91.0542 1.68 + 117.0701 C9H9+ 1 117.0699 2.22 + 120.081 C8H10N+ 1 120.0808 2.23 + 128.0497 C9H6N+ 1 128.0495 1.81 + 129.0699 C10H9+ 1 129.0699 -0.11 + 138.1276 C9H16N+ 1 138.1277 -0.88 + 146.06 C9H8NO+ 1 146.06 -0.06 + 147.0806 C10H11O+ 1 147.0804 1.19 + 150.1278 C10H16N+ 1 150.1277 0.66 + 152.1433 C10H18N+ 1 152.1434 -0.42 + 155.0597 C10H7N2+ 1 155.0604 -4.1 + 156.0443 C10H6NO+ 1 156.0444 -0.8 + 164.1069 C10H14NO+ 1 164.107 -0.83 + 166.1228 C10H16NO+ 1 166.1226 1.14 + 172.0755 C11H10NO+ 1 172.0757 -1.21 + 173.0708 C10H9N2O+ 1 173.0709 -0.55 + 174.055 C10H8NO2+ 1 174.055 0.03 + 199.0866 C12H11N2O+ 1 199.0866 0.02 + 224.0815 C13H10N3O+ 2 224.0818 -1.46 + 225.0659 C13H9N2O2+ 1 225.0659 0.07 + 226.0863 C14H12NO2+ 1 226.0863 0 + 242.0924 C13H12N3O2+ 1 242.0924 0.17 + 243.0762 C13H11N2O3+ 2 243.0764 -0.74 + 244.0968 C14H14NO3+ 1 244.0968 -0.05 + 252.0764 C14H10N3O2+ 2 252.0768 -1.41 + 266.1901 C19H24N+ 1 266.1903 -0.81 + 270.0874 C14H12N3O3+ 2 270.0873 0.38 + 294.1861 C20H24NO+ 1 294.1852 3.02 + 311.2121 C20H27N2O+ 1 311.2118 1.04 + 367.274 C24H35N2O+ 2 367.2744 -1.14 + 374.1496 C24H22O4+ 3 374.1513 -4.47 + 388.166 C23H22N3O3+ 3 388.1656 1.09 + 398.1512 C27H18N4+ 3 398.1526 -3.58 + 416.1605 C24H22N3O4+ 3 416.1605 0.11 + 433.187 C24H25N4O4+ 2 433.187 -0.07 + 570.3078 C33H40N5O4+ 3 570.3075 0.57 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 91.0544 4216239 105 + 117.0701 1823228.1 45 + 120.081 1020777.4 25 + 128.0497 2947462.5 73 + 129.0699 10379880 258 + 138.1276 9120212 227 + 146.06 15391442 383 + 147.0806 1577618.2 39 + 150.1278 4953754 123 + 152.1433 11502484 286 + 155.0597 583472.8 14 + 156.0443 2235338.2 55 + 164.1069 4136675.2 103 + 166.1228 1215581.4 30 + 172.0755 2401353.5 59 + 173.0708 14375833 358 + 174.055 15624860 389 + 199.0866 8070785 201 + 224.0815 824990.1 20 + 225.0659 26681262 664 + 226.0863 1177282 29 + 242.0924 38654628 962 + 243.0762 2494405 62 + 244.0968 17088228 425 + 252.0764 2097831.8 52 + 266.1901 11883532 295 + 270.0874 25345620 631 + 294.1861 1269694.5 31 + 311.2121 3892885.2 96 + 367.274 6233147 155 + 374.1496 1568404.2 39 + 388.166 5839348.5 145 + 398.1512 3055142 76 + 416.1605 40109420 999 + 433.187 22169572 552 + 570.3078 39364932 980 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208104.txt b/Eawag/MSBNK-Eawag-EQ01208104.txt new file mode 100644 index 00000000000..278d7e4097b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208104.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Eawag-EQ01208104 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-706 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.257 min +MS$FOCUSED_ION: BASE_PEAK 671.3916 +MS$FOCUSED_ION: PRECURSOR_M/Z 671.3915 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00ba-1930000000-c74861df5422539273b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 0.09 + 95.0854 C7H11+ 1 95.0855 -1.36 + 97.0394 C4H5N2O+ 1 97.0396 -2.17 + 98.0238 C4H4NO2+ 1 98.0237 1.27 + 105.0701 C8H9+ 1 105.0699 2.18 + 117.0697 C9H9+ 1 117.0699 -1.23 + 119.0856 C9H11+ 1 119.0855 0.29 + 120.0807 C8H10N+ 1 120.0808 -0.57 + 128.0496 C9H6N+ 1 128.0495 0.62 + 129.0699 C10H9+ 1 129.0699 0.13 + 130.0651 C9H8N+ 1 130.0651 -0.31 + 131.0856 C10H11+ 1 131.0855 0.26 + 136.0392 C7H6NO2+ 1 136.0393 -0.9 + 136.1123 C9H14N+ 1 136.1121 2 + 138.1277 C9H16N+ 1 138.1277 -0.22 + 146.06 C9H8NO+ 1 146.06 0.05 + 147.0803 C10H11O+ 1 147.0804 -0.89 + 150.1277 C10H16N+ 1 150.1277 -0.25 + 152.1433 C10H18N+ 1 152.1434 -0.72 + 155.0606 C10H7N2+ 1 155.0604 1.21 + 156.0443 C10H6NO+ 1 156.0444 -0.51 + 157.0651 C11H9O+ 1 157.0648 2.22 + 160.0758 C10H10NO+ 1 160.0757 0.8 + 164.1069 C10H14NO+ 1 164.107 -0.83 + 164.1434 C11H18N+ 1 164.1434 0.14 + 166.1227 C10H16NO+ 1 166.1226 0.13 + 172.0755 C11H10NO+ 1 172.0757 -1.12 + 173.0709 C10H9N2O+ 1 173.0709 -0.46 + 174.055 C10H8NO2+ 1 174.055 0.46 + 182.0595 C12H8NO+ 2 182.06 -2.86 + 185.0712 C11H9N2O+ 1 185.0709 1.53 + 197.0711 C12H9N2O+ 1 197.0709 0.68 + 199.0865 C12H11N2O+ 1 199.0866 -0.67 + 200.0697 C10H8N4O+ 2 200.0693 2.27 + 224.0827 C13H10N3O+ 2 224.0818 3.64 + 225.066 C13H9N2O2+ 1 225.0659 0.55 + 242.0926 C13H12N3O2+ 2 242.0924 0.73 + 243.0759 C13H11N2O3+ 2 243.0764 -1.99 + 244.0968 C14H14NO3+ 1 244.0968 -0.17 + 252.077 C14H10N3O2+ 2 252.0768 0.89 + 266.1906 C19H24N+ 1 266.1903 0.91 + 270.0867 C14H12N3O3+ 2 270.0873 -2.33 + 294.1856 C20H24NO+ 1 294.1852 1.15 + 311.2115 C20H27N2O+ 2 311.2118 -0.82 + 388.1656 C23H22N3O3+ 3 388.1656 0.07 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 91.0542 21556734 335 + 95.0854 742588.8 11 + 97.0394 568415.7 8 + 98.0238 1433104.6 22 + 105.0701 1056104.9 16 + 117.0697 2002425.2 31 + 119.0856 591353.7 9 + 120.0807 3364717.2 52 + 128.0496 13882158 215 + 129.0699 24499024 380 + 130.0651 690661.5 10 + 131.0856 1022890.7 15 + 136.0392 997663.2 15 + 136.1123 1121967.8 17 + 138.1277 11068686 172 + 146.06 64268148 999 + 147.0803 1836774.4 28 + 150.1277 6759991.5 105 + 152.1433 6513974.5 101 + 155.0606 1995240.9 31 + 156.0443 4623118 71 + 157.0651 772504.3 12 + 160.0758 1215291.2 18 + 164.1069 1020744.6 15 + 164.1434 590231.4 9 + 166.1227 1473109.8 22 + 172.0755 4653375 72 + 173.0709 13545855 210 + 174.055 33719584 524 + 182.0595 2339948 36 + 185.0712 1128041.2 17 + 197.0711 2429183 37 + 199.0865 8684446 134 + 200.0697 7402509 115 + 224.0827 2331529 36 + 225.066 52396016 814 + 242.0926 12652359 196 + 243.0759 782733.1 12 + 244.0968 7562733.5 117 + 252.077 1840794.4 28 + 266.1906 7646093.5 118 + 270.0867 2792390.8 43 + 294.1856 1307236.6 20 + 311.2115 782125.1 12 + 388.1656 1083621.5 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208105.txt b/Eawag/MSBNK-Eawag-EQ01208105.txt new file mode 100644 index 00000000000..ab156fab626 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208105.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Eawag-EQ01208105 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-706 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.257 min +MS$FOCUSED_ION: BASE_PEAK 671.3916 +MS$FOCUSED_ION: PRECURSOR_M/Z 671.3915 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002b-1900000000-18ed5c1171d8e2a8437b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0541 C6H7+ 1 79.0542 -1.08 + 80.013 C4H2NO+ 1 80.0131 -0.97 + 91.0542 C7H7+ 1 91.0542 0.17 + 93.0698 C7H9+ 1 93.0699 -1.34 + 94.0652 C6H8N+ 1 94.0651 1.08 + 95.0852 C7H11+ 1 95.0855 -3.53 + 98.0236 C4H4NO2+ 1 98.0237 -0.29 + 103.0544 C8H7+ 1 103.0542 1.9 + 105.0698 C8H9+ 1 105.0699 -0.87 + 109.1013 C8H13+ 1 109.1012 1.39 + 117.07 C9H9+ 1 117.0699 1.18 + 119.0855 C9H11+ 1 119.0855 0.1 + 120.081 C8H10N+ 1 120.0808 1.78 + 128.0496 C9H6N+ 1 128.0495 1.1 + 128.062 C10H8+ 1 128.0621 -0.71 + 129.0699 C10H9+ 1 129.0699 0.25 + 130.0653 C9H8N+ 1 130.0651 1.33 + 131.0856 C10H11+ 1 131.0855 0.85 + 136.0394 C7H6NO2+ 1 136.0393 0.67 + 136.1119 C9H14N+ 1 136.1121 -1.25 + 138.1277 C9H16N+ 1 138.1277 -0.22 + 144.0808 C10H10N+ 1 144.0808 -0.15 + 145.0649 C10H9O+ 1 145.0648 0.85 + 146.06 C9H8NO+ 1 146.06 -0.16 + 147.0804 C10H11O+ 1 147.0804 -0.58 + 150.1274 C10H16N+ 1 150.1277 -1.88 + 152.1434 C10H18N+ 1 152.1434 0.08 + 154.0654 C11H8N+ 1 154.0651 1.68 + 155.0604 C10H7N2+ 1 155.0604 -0.07 + 156.0444 C10H6NO+ 1 156.0444 0.08 + 157.065 C11H9O+ 1 157.0648 1.53 + 160.0757 C10H10NO+ 1 160.0757 0.33 + 166.1226 C10H16NO+ 1 166.1226 0.04 + 172.0757 C11H10NO+ 1 172.0757 0.3 + 173.071 C10H9N2O+ 1 173.0709 0.33 + 174.0551 C10H8NO2+ 1 174.055 0.82 + 182.0601 C12H8NO+ 1 182.06 0.24 + 185.0713 C11H9N2O+ 1 185.0709 1.86 + 197.0708 C12H9N2O+ 1 197.0709 -0.94 + 199.0863 C12H11N2O+ 1 199.0866 -1.59 + 200.0695 C10H8N4O+ 1 200.0693 1.13 + 224.0818 C13H10N3O+ 1 224.0818 0.03 + 225.066 C13H9N2O2+ 1 225.0659 0.82 + 242.0929 C13H12N3O2+ 2 242.0924 1.87 + 266.1908 C19H24N+ 1 266.1903 1.71 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 79.0541 1472612 11 + 80.013 603815.1 4 + 91.0542 35033328 266 + 93.0698 1243769.5 9 + 94.0652 526528.9 4 + 95.0852 719554.6 5 + 98.0236 1317970.1 10 + 103.0544 2167052 16 + 105.0698 3408649 25 + 109.1013 436791.1 3 + 117.07 3137997.5 23 + 119.0855 649804.8 4 + 120.081 5037873.5 38 + 128.0496 37372756 284 + 128.062 3124366.5 23 + 129.0699 23546736 179 + 130.0653 1147250 8 + 131.0856 1399157.2 10 + 136.0394 540950.2 4 + 136.1119 828720.1 6 + 138.1277 8316292.5 63 + 144.0808 1559415.2 11 + 145.0649 1667733.8 12 + 146.06 131386544 999 + 147.0804 1138516.6 8 + 150.1274 5440493.5 41 + 152.1434 3397667.5 25 + 154.0654 1324742.8 10 + 155.0604 3110811.5 23 + 156.0444 4972467.5 37 + 157.065 1415136.8 10 + 160.0757 1517456.1 11 + 166.1226 858579.8 6 + 172.0757 4276619 32 + 173.071 3868432.8 29 + 174.0551 27318424 207 + 182.0601 2982456.8 22 + 185.0713 1070248.6 8 + 197.0708 1746325.4 13 + 199.0863 1395592.6 10 + 200.0695 3626665.8 27 + 224.0818 915582 6 + 225.066 22294528 169 + 242.0929 542125 4 + 266.1908 2362864.5 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208106.txt b/Eawag/MSBNK-Eawag-EQ01208106.txt new file mode 100644 index 00000000000..744d0b03408 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208106.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Eawag-EQ01208106 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-706 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.257 min +MS$FOCUSED_ION: BASE_PEAK 671.3916 +MS$FOCUSED_ION: PRECURSOR_M/Z 671.3915 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002b-1900000000-ec6c0486f1b3b19385a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0388 C6H5+ 1 77.0386 3.06 + 80.0133 C4H2NO+ 1 80.0131 2.84 + 82.0654 C5H8N+ 1 82.0651 3.77 + 91.0542 C7H7+ 1 91.0542 -0.08 + 93.07 C7H9+ 1 93.0699 1.2 + 95.049 C6H7O+ 1 95.0491 -1.43 + 98.0239 C4H4NO2+ 1 98.0237 2.91 + 103.0542 C8H7+ 1 103.0542 0.19 + 104.0494 C7H6N+ 1 104.0495 -0.28 + 105.0699 C8H9+ 1 105.0699 -0.07 + 109.1012 C8H13+ 1 109.1012 0.06 + 115.0544 C9H7+ 1 115.0542 1.91 + 117.0697 C9H9+ 1 117.0699 -1.88 + 119.0494 C8H7O+ 1 119.0491 2.54 + 119.0852 C9H11+ 1 119.0855 -2.98 + 120.0807 C8H10N+ 1 120.0808 -0.31 + 127.0543 C10H7+ 1 127.0542 0.35 + 128.0496 C9H6N+ 1 128.0495 1.21 + 128.0619 C10H8+ 1 128.0621 -1.07 + 129.0451 C8H5N2+ 1 129.0447 3.13 + 129.0699 C10H9+ 1 129.0699 0.13 + 130.0653 C9H8N+ 1 130.0651 0.98 + 131.0858 C10H11+ 1 131.0855 2.24 + 138.1274 C9H16N+ 1 138.1277 -2.09 + 144.0809 C10H10N+ 1 144.0808 0.59 + 145.0649 C10H9O+ 1 145.0648 0.85 + 146.06 C9H8NO+ 1 146.06 -0.27 + 150.1277 C10H16N+ 1 150.1277 -0.45 + 152.1429 C10H18N+ 1 152.1434 -3.23 + 154.0648 C11H8N+ 1 154.0651 -2.38 + 155.0606 C10H7N2+ 1 155.0604 1.21 + 156.0447 C10H6NO+ 1 156.0444 2.04 + 157.0646 C11H9O+ 1 157.0648 -0.99 + 160.0756 C10H10NO+ 1 160.0757 -0.82 + 166.1225 C10H16NO+ 1 166.1226 -0.97 + 172.0762 C11H10NO+ 1 172.0757 2.96 + 174.0551 C10H8NO2+ 1 174.055 1.08 + 182.0598 C12H8NO+ 1 182.06 -1.35 + 197.0707 C12H9N2O+ 1 197.0709 -1.41 + 200.0696 C10H8N4O+ 1 200.0693 1.51 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 77.0388 1101973.1 8 + 80.0133 1098867.8 8 + 82.0654 442094.8 3 + 91.0542 34506708 252 + 93.07 975636.1 7 + 95.049 739851 5 + 98.0239 1268076.8 9 + 103.0542 4335307 31 + 104.0494 916194.6 6 + 105.0699 2178965.5 15 + 109.1012 969751.6 7 + 115.0544 1472688.6 10 + 117.0697 2797634.5 20 + 119.0494 875705.5 6 + 119.0852 593020.4 4 + 120.0807 4897321 35 + 127.0543 1137468.8 8 + 128.0496 60963912 445 + 128.0619 5651928 41 + 129.0451 1307359.4 9 + 129.0699 15942538 116 + 130.0653 1028929.5 7 + 131.0858 528423.7 3 + 138.1274 4377033.5 31 + 144.0809 1703570.6 12 + 145.0649 1327730.8 9 + 146.06 136702192 999 + 150.1277 2663494.8 19 + 152.1429 973933.7 7 + 154.0648 2099377.2 15 + 155.0606 3650261 26 + 156.0447 951234.6 6 + 157.0646 1125966.4 8 + 160.0756 1681756.5 12 + 166.1225 574775.9 4 + 172.0762 1967816.1 14 + 174.0551 8576925 62 + 182.0598 2103873 15 + 197.0707 607736.9 4 + 200.0696 677884.6 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208107.txt b/Eawag/MSBNK-Eawag-EQ01208107.txt new file mode 100644 index 00000000000..5e85b82207f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208107.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ01208107 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-706 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.257 min +MS$FOCUSED_ION: BASE_PEAK 671.3916 +MS$FOCUSED_ION: PRECURSOR_M/Z 671.3915 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004j-2900000000-182eadb398b08c3ab93b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.023 C6H3+ 1 75.0229 1.2 + 77.0387 C6H5+ 1 77.0386 0.98 + 79.0541 C6H7+ 1 79.0542 -1.65 + 80.0495 C5H6N+ 1 80.0495 0.06 + 81.07 C6H9+ 1 81.0699 1.39 + 82.0654 C5H8N+ 1 82.0651 3.4 + 91.0542 C7H7+ 1 91.0542 0.17 + 93.0701 C7H9+ 1 93.0699 1.94 + 94.0655 C6H8N+ 1 94.0651 4.08 + 95.0492 C6H7O+ 1 95.0491 0.9 + 95.0855 C7H11+ 1 95.0855 -0.32 + 101.0385 C8H5+ 1 101.0386 -0.82 + 102.0337 C7H4N+ 1 102.0338 -1.14 + 103.0543 C8H7+ 1 103.0542 0.49 + 105.0451 C6H5N2+ 1 105.0447 3.11 + 115.0543 C9H7+ 1 115.0542 0.71 + 117.0699 C9H9+ 1 117.0699 0.53 + 119.0493 C8H7O+ 1 119.0491 1.19 + 120.0809 C8H10N+ 1 120.0808 1.28 + 127.0545 C10H7+ 1 127.0542 2.03 + 128.0496 C9H6N+ 1 128.0495 1.1 + 128.0618 C10H8+ 1 128.0621 -1.67 + 129.0447 C8H5N2+ 1 129.0447 0.17 + 129.0569 C9H7N+ 1 129.0573 -2.8 + 129.0695 C10H9+ 1 129.0699 -2.94 + 130.0404 C7H4N3+ 1 130.04 3.25 + 130.0653 C9H8N+ 1 130.0651 1.45 + 138.1279 C9H16N+ 1 138.1277 1.11 + 144.0804 C10H10N+ 1 144.0808 -2.69 + 146.06 C9H8NO+ 1 146.06 -0.16 + 154.0651 C11H8N+ 1 154.0651 -0.4 + 155.0603 C10H7N2+ 1 155.0604 -0.26 + 160.0759 C10H10NO+ 1 160.0757 1.57 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 75.023 2859359 22 + 77.0387 7595118.5 59 + 79.0541 2929327.2 23 + 80.0495 1042281.3 8 + 81.07 550828.2 4 + 82.0654 467825.7 3 + 91.0542 33902792 266 + 93.0701 767396.9 6 + 94.0655 1615752.5 12 + 95.0492 6249113.5 49 + 95.0855 701833.6 5 + 101.0385 6419083 50 + 102.0337 553220.4 4 + 103.0543 8363712 65 + 105.0451 1334664.1 10 + 115.0543 2827303.8 22 + 117.0699 1760507.9 13 + 119.0493 4524930.5 35 + 120.0809 2195925 17 + 127.0545 2505050.2 19 + 128.0496 127124048 999 + 128.0618 11802745 92 + 129.0447 7248776 56 + 129.0569 714337.2 5 + 129.0695 4991774 39 + 130.0404 650287.5 5 + 130.0653 1318364.5 10 + 138.1279 1406916.1 11 + 144.0804 705400.3 5 + 146.06 71804048 564 + 154.0651 1477563.8 11 + 155.0603 3112483.2 24 + 160.0759 498695 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208108.txt b/Eawag/MSBNK-Eawag-EQ01208108.txt new file mode 100644 index 00000000000..0dd189af032 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208108.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ01208108 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-706 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.257 min +MS$FOCUSED_ION: BASE_PEAK 671.3916 +MS$FOCUSED_ION: PRECURSOR_M/Z 671.3915 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-4900000000-82155242d9fcb177ddcd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.0153 C6H2+ 1 74.0151 2.09 + 75.023 C6H3+ 1 75.0229 0.59 + 77.0386 C6H5+ 1 77.0386 0.29 + 79.0544 C6H7+ 1 79.0542 1.63 + 80.0132 C4H2NO+ 1 80.0131 0.93 + 80.0497 C5H6N+ 1 80.0495 2.73 + 91.0542 C7H7+ 1 91.0542 0.09 + 94.0649 C6H8N+ 1 94.0651 -2.01 + 95.0492 C6H7O+ 1 95.0491 0.34 + 101.0386 C8H5+ 1 101.0386 0.39 + 102.0341 C7H4N+ 1 102.0338 2.82 + 102.0465 C8H6+ 1 102.0464 1.45 + 103.0543 C8H7+ 1 103.0542 1.01 + 104.0493 C7H6N+ 1 104.0495 -2.11 + 105.0448 C6H5N2+ 1 105.0447 0.64 + 115.0539 C9H7+ 1 115.0542 -2.54 + 117.0699 C9H9+ 1 117.0699 0.4 + 119.0493 C8H7O+ 1 119.0491 1 + 120.0448 C7H6NO+ 1 120.0444 3.45 + 127.0417 C9H5N+ 1 127.0417 0.25 + 127.0544 C10H7+ 1 127.0542 1.43 + 128.0497 C9H6N+ 1 128.0495 1.81 + 128.0621 C10H8+ 1 128.0621 0.72 + 129.0447 C8H5N2+ 1 129.0447 0.06 + 129.0698 C10H9+ 1 129.0699 -0.34 + 130.04 C7H4N3+ 1 130.04 -0.03 + 130.065 C9H8N+ 1 130.0651 -0.66 + 145.065 C10H9O+ 1 145.0648 1.17 + 146.06 C9H8NO+ 1 146.06 -0.16 + 155.0611 C10H7N2+ 1 155.0604 4.56 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 74.0153 658130.5 7 + 75.023 14132186 161 + 77.0386 22733292 259 + 79.0544 1840807.9 21 + 80.0132 1100986.9 12 + 80.0497 1325217 15 + 91.0542 28465986 325 + 94.0649 1576288.1 18 + 95.0492 16276611 186 + 101.0386 21154674 241 + 102.0341 3154174.5 36 + 102.0465 1269198.5 14 + 103.0543 5193298.5 59 + 104.0493 796552.4 9 + 105.0448 3330129.8 38 + 115.0539 2691298.8 30 + 117.0699 630101.8 7 + 119.0493 10802847 123 + 120.0448 1212887.1 13 + 127.0417 1084891.8 12 + 127.0544 2017153.8 23 + 128.0497 87394128 999 + 128.0621 11243395 128 + 129.0447 15817377 180 + 129.0698 816161 9 + 130.04 2100342 24 + 130.065 609749.8 6 + 145.065 1624158.2 18 + 146.06 17795414 203 + 155.0611 1214056.6 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208109.txt b/Eawag/MSBNK-Eawag-EQ01208109.txt new file mode 100644 index 00000000000..eeae80f163f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208109.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ01208109 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-706 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.257 min +MS$FOCUSED_ION: BASE_PEAK 671.3916 +MS$FOCUSED_ION: PRECURSOR_M/Z 671.3915 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-5900000000-fbf8f966ac4fc28b20a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.0153 C6H2+ 1 74.0151 2.6 + 75.0229 C6H3+ 1 75.0229 0.29 + 77.0386 C6H5+ 1 77.0386 0.09 + 79.0543 C6H7+ 1 79.0542 1.24 + 80.0497 C5H6N+ 1 80.0495 2.83 + 91.0542 C7H7+ 1 91.0542 0.09 + 94.0414 C6H6O+ 1 94.0413 0.41 + 94.0651 C6H8N+ 1 94.0651 -0.3 + 95.0491 C6H7O+ 1 95.0491 0.02 + 101.0385 C8H5+ 1 101.0386 -0.52 + 102.0338 C7H4N+ 1 102.0338 -0.32 + 102.0466 C8H6+ 1 102.0464 2.27 + 103.0543 C8H7+ 1 103.0542 0.64 + 105.0447 C6H5N2+ 1 105.0447 -0.6 + 115.0544 C9H7+ 1 115.0542 1.57 + 119.0491 C8H7O+ 1 119.0491 0.04 + 120.0448 C7H6NO+ 1 120.0444 3.38 + 126.0467 C10H6+ 1 126.0464 2.58 + 127.0417 C9H5N+ 1 127.0417 0.13 + 127.0547 C10H7+ 1 127.0542 3.53 + 128.0497 C9H6N+ 1 128.0495 1.93 + 128.0622 C10H8+ 1 128.0621 1.19 + 129.0447 C8H5N2+ 1 129.0447 0.06 + 130.0402 C7H4N3+ 1 130.04 2.08 + 130.0649 C9H8N+ 1 130.0651 -1.37 + 145.0651 C10H9O+ 1 145.0648 1.9 + 146.0601 C9H8NO+ 1 146.06 0.47 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 74.0153 1219513.6 18 + 75.0229 19511724 303 + 77.0386 22197204 345 + 79.0543 2473930.2 38 + 80.0497 887126.6 13 + 91.0542 29107878 452 + 94.0414 1071243.1 16 + 94.0651 1206051.2 18 + 95.0491 19968552 310 + 101.0385 11450060 178 + 102.0338 3165308 49 + 102.0466 1059957.4 16 + 103.0543 4525593.5 70 + 105.0447 5044354 78 + 115.0544 3251592.8 50 + 119.0491 14509116 225 + 120.0448 2243556 34 + 126.0467 887635 13 + 127.0417 1705068 26 + 127.0547 1537817.1 23 + 128.0497 64240100 999 + 128.0622 9152793 142 + 129.0447 20147180 313 + 130.0402 3920639.2 60 + 130.0649 692434.8 10 + 145.0651 1837802.8 28 + 146.0601 13387983 208 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208151.txt b/Eawag/MSBNK-Eawag-EQ01208151.txt new file mode 100644 index 00000000000..0e3014e0e1b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208151.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01208151 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-704 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.268 min +MS$FOCUSED_ION: BASE_PEAK 715.383 +MS$FOCUSED_ION: PRECURSOR_M/Z 669.377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000109000-1ee8b3ead4a59cf801bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.009 C4H2NO2- 1 96.0091 -0.97 + 113.0356 C4H5N2O2- 1 113.0357 -0.24 + 268.0727 C14H10N3O3- 2 268.0728 -0.09 + 285.0992 C14H13N4O3- 1 285.0993 -0.36 + 383.271 C24H35N2O2- 1 383.2704 1.5 + 497.3135 C28H41N4O4- 2 497.3133 0.32 + 498.3161 C37H40N- 2 498.3166 -0.96 + 651.3679 C38H47N6O4- 1 651.3664 2.29 + 669.3773 C38H49N6O5- 1 669.377 0.49 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 96.009 92103.4 3 + 113.0356 129326.2 4 + 268.0727 169039.3 5 + 285.0992 193168.1 6 + 383.271 176661.4 6 + 497.3135 3808854.8 131 + 498.3161 53303.1 1 + 651.3679 169180.3 5 + 669.3773 29012668 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208152.txt b/Eawag/MSBNK-Eawag-EQ01208152.txt new file mode 100644 index 00000000000..6c61936222f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208152.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Eawag-EQ01208152 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-704 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.268 min +MS$FOCUSED_ION: BASE_PEAK 715.383 +MS$FOCUSED_ION: PRECURSOR_M/Z 669.377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03ea-1913200000-a80b248eb14abfd24698 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0251 C4H3N2O- 1 95.0251 0.22 + 96.0091 C4H2NO2- 1 96.0091 0.22 + 97.0409 C4H5N2O- 1 97.0407 1.36 + 98.0247 C4H4NO2- 1 98.0248 -0.22 + 113.0357 C4H5N2O2- 1 113.0357 0.17 + 114.0928 C6H12NO- 1 114.0924 3.54 + 115.0514 C4H7N2O2- 1 115.0513 0.76 + 118.0664 C8H8N- 1 118.0662 1.27 + 131.0508 C9H7O- 1 131.0502 4.5 + 133.0658 C9H9O- 1 133.0659 -0.94 + 145.066 C10H9O- 1 145.0659 0.53 + 147.0815 C10H11O- 1 147.0815 0.05 + 158.061 C10H8NO- 1 158.0611 -0.58 + 160.0769 C10H10NO- 1 160.0768 0.71 + 162.0924 C10H12NO- 1 162.0924 -0.29 + 171.0563 C10H7N2O- 1 171.0564 -0.69 + 172.0765 C11H10NO- 1 172.0768 -1.4 + 183.0561 C11H7N2O- 1 183.0564 -1.55 + 188.0716 C11H10NO2- 1 188.0717 -0.51 + 198.0922 C13H12NO- 1 198.0924 -1.23 + 199.0878 C12H11N2O- 1 199.0877 0.49 + 217.0984 C12H13N2O2- 1 217.0983 0.91 + 220.1708 C14H22NO- 1 220.1707 0.67 + 222.1859 C14H24NO- 2 222.1863 -1.99 + 235.1812 C14H23N2O- 2 235.1816 -1.84 + 237.1973 C14H25N2O- 1 237.1972 0.38 + 240.0779 C13H10N3O2- 1 240.0779 0.24 + 251.2124 C15H27N2O- 2 251.2129 -2.04 + 266.1904 C19H24N- 1 266.1914 -3.67 + 268.0727 C14H10N3O3- 2 268.0728 -0.09 + 279.2074 C16H27N2O2- 2 279.2078 -1.58 + 285.0995 C14H13N4O3- 2 285.0993 0.61 + 310.181 C20H24NO2- 2 310.1813 -0.72 + 381.2549 C24H33N2O2- 2 381.2548 0.37 + 383.2704 C24H35N2O2- 2 383.2704 -0.09 + 497.3136 C28H41N4O4- 3 497.3133 0.63 + 498.3163 C37H40N- 2 498.3166 -0.65 + 651.3675 C38H47N6O4- 1 651.3664 1.64 + 669.377 C38H49N6O5- 1 669.377 -0.06 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 95.0251 503960.4 68 + 96.0091 812475.2 110 + 97.0409 74329.4 10 + 98.0247 353262.4 48 + 113.0357 7341655.5 999 + 114.0928 14445 1 + 115.0514 185314 25 + 118.0664 124705.7 16 + 131.0508 46628.3 6 + 133.0658 17616.3 2 + 145.066 48015.1 6 + 147.0815 1131225.8 153 + 158.061 266304.6 36 + 160.0769 82710.4 11 + 162.0924 171791.8 23 + 171.0563 127770 17 + 172.0765 16004.9 2 + 183.0561 22559.7 3 + 188.0716 18589.6 2 + 198.0922 43945.1 5 + 199.0878 142068 19 + 217.0984 218262.4 29 + 220.1708 331521.3 45 + 222.1859 37095.4 5 + 235.1812 66003.9 8 + 237.1973 233941.3 31 + 240.0779 47382.8 6 + 251.2124 86447.9 11 + 266.1904 12053.5 1 + 268.0727 498383.4 67 + 279.2074 123395.1 16 + 285.0995 401375 54 + 310.181 15925.2 2 + 381.2549 164930.5 22 + 383.2704 3673879.5 499 + 497.3136 3019738 410 + 498.3163 36610.4 4 + 651.3675 289513.3 39 + 669.377 264090.1 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208153.txt b/Eawag/MSBNK-Eawag-EQ01208153.txt new file mode 100644 index 00000000000..6e10ebbcb15 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208153.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Eawag-EQ01208153 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-704 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.268 min +MS$FOCUSED_ION: BASE_PEAK 715.383 +MS$FOCUSED_ION: PRECURSOR_M/Z 669.377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-2920000000-5646594a582dccb49429 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0554 C7H7- 1 91.0553 0.82 + 95.0251 C4H3N2O- 1 95.0251 0.22 + 96.0091 C4H2NO2- 1 96.0091 0.06 + 97.0408 C4H5N2O- 1 97.0407 0.18 + 98.0248 C4H4NO2- 1 98.0248 0.32 + 111.02 C4H3N2O2- 1 111.02 0.38 + 113.0357 C4H5N2O2- 1 113.0357 0.24 + 114.0924 C6H12NO- 1 114.0924 -0.47 + 115.0514 C4H7N2O2- 1 115.0513 0.69 + 118.0663 C8H8N- 1 118.0662 0.23 + 129.071 C10H9- 1 129.071 0.47 + 131.0503 C9H7O- 1 131.0502 0.77 + 133.0662 C9H9O- 1 133.0659 2.04 + 144.0819 C10H10N- 1 144.0819 0.05 + 145.0655 C10H9O- 1 145.0659 -2.42 + 147.0816 C10H11O- 1 147.0815 0.15 + 158.0612 C10H8NO- 1 158.0611 0.57 + 159.0687 C10H9NO- 1 159.069 -1.9 + 160.077 C10H10NO- 1 160.0768 1.09 + 162.0925 C10H12NO- 1 162.0924 0.18 + 164.1081 C10H14NO- 1 164.1081 0.32 + 171.0563 C10H7N2O- 1 171.0564 -0.69 + 172.0762 C11H10NO- 2 172.0768 -3.44 + 183.0564 C11H7N2O- 1 183.0564 0.2 + 184.0765 C12H10NO- 1 184.0768 -1.79 + 188.0716 C11H10NO2- 1 188.0717 -0.67 + 197.0717 C12H9N2O- 2 197.072 -1.86 + 198.0926 C13H12NO- 1 198.0924 0.85 + 199.0879 C12H11N2O- 1 199.0877 1.18 + 208.1706 C13H22NO- 1 208.1707 -0.45 + 217.0978 C12H13N2O2- 2 217.0983 -2.26 + 220.1707 C14H22NO- 1 220.1707 0.05 + 222.1865 C14H24NO- 1 222.1863 0.69 + 224.0814 C10H12N2O4- 2 224.0803 4.91 + 225.0668 C13H9N2O2- 1 225.067 -0.81 + 235.1817 C14H23N2O- 1 235.1816 0.3 + 237.1972 C14H25N2O- 1 237.1972 -0.07 + 249.1966 C15H25N2O- 2 249.1972 -2.51 + 251.2127 C15H27N2O- 2 251.2129 -0.83 + 266.1922 C19H24N- 1 266.1914 2.98 + 268.0724 C14H10N3O3- 2 268.0728 -1.46 + 279.2075 C16H27N2O2- 2 279.2078 -1.14 + 290.2251 C17H28N3O- 2 290.2238 4.54 + 383.2698 C24H35N2O2- 2 383.2704 -1.45 + 400.2958 C22H36N6O- 3 400.2956 0.41 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 91.0554 78032.6 15 + 95.0251 1131806.5 225 + 96.0091 571901.7 113 + 97.0408 133027.5 26 + 98.0248 494664.7 98 + 111.02 41947.6 8 + 113.0357 5013152 999 + 114.0924 45556.9 9 + 115.0514 67231.6 13 + 118.0663 353423.7 70 + 129.071 25355.2 5 + 131.0503 238609.1 47 + 133.0662 27014.9 5 + 144.0819 19610.4 3 + 145.0655 78521.5 15 + 147.0816 659097.6 131 + 158.0612 254732.1 50 + 159.0687 28074 5 + 160.077 75892.9 15 + 162.0925 214924.7 42 + 164.1081 9010.3 1 + 171.0563 201351.3 40 + 172.0762 41408.1 8 + 183.0564 63156.3 12 + 184.0765 14394.8 2 + 188.0716 15218 3 + 197.0717 47415.6 9 + 198.0926 27445.9 5 + 199.0879 100054.9 19 + 208.1706 21123.8 4 + 217.0978 35649.5 7 + 220.1707 582431.2 116 + 222.1865 103126 20 + 224.0814 25282.2 5 + 225.0668 27248.4 5 + 235.1817 42255.6 8 + 237.1972 416467.3 82 + 249.1966 21520 4 + 251.2127 200475.6 39 + 266.1922 21738.1 4 + 268.0724 162064.9 32 + 279.2075 38686.3 7 + 290.2251 61076 12 + 383.2698 189332.4 37 + 400.2958 15903.3 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208154.txt b/Eawag/MSBNK-Eawag-EQ01208154.txt new file mode 100644 index 00000000000..0e1edc0c114 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208154.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Eawag-EQ01208154 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-704 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.268 min +MS$FOCUSED_ION: BASE_PEAK 715.383 +MS$FOCUSED_ION: PRECURSOR_M/Z 669.377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ot-5910000000-5c555b71f2d2ce57fc46 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0247 C3H4NO2- 1 86.0248 -0.92 + 91.0552 C7H7- 1 91.0553 -1.28 + 95.0251 C4H3N2O- 1 95.0251 -0.02 + 96.0091 C4H2NO2- 1 96.0091 0.14 + 97.0171 C4H3NO2- 1 97.0169 1.65 + 97.0407 C4H5N2O- 1 97.0407 -0.76 + 98.0248 C4H4NO2- 1 98.0248 0.09 + 108.033 C5H4N2O- 1 108.0329 1.17 + 111.0202 C4H3N2O2- 1 111.02 1.48 + 113.0357 C4H5N2O2- 1 113.0357 0.03 + 114.0925 C6H12NO- 1 114.0924 0.2 + 115.0509 C4H7N2O2- 1 115.0513 -3.42 + 116.0506 C8H6N- 1 116.0506 -0.09 + 118.0662 C8H8N- 1 118.0662 0.17 + 126.0924 C7H12NO- 1 126.0924 0.03 + 128.0503 C9H6N- 1 128.0506 -2.01 + 129.0712 C10H9- 1 129.071 1.65 + 131.0503 C9H7O- 1 131.0502 0.19 + 136.113 C9H14N- 1 136.1132 -1.5 + 140.0501 C10H6N- 1 140.0506 -3.28 + 144.0816 C10H10N- 1 144.0819 -1.96 + 145.0662 C10H9O- 1 145.0659 2.11 + 147.0815 C10H11O- 1 147.0815 0.05 + 158.0609 C10H8NO- 1 158.0611 -1.45 + 159.0693 C10H9NO- 1 159.069 1.94 + 162.0924 C10H12NO- 1 162.0924 -0.19 + 164.1082 C10H14NO- 1 164.1081 0.6 + 171.0565 C10H7N2O- 1 171.0564 0.82 + 181.1345 C10H17N2O- 1 181.1346 -0.92 + 183.0558 C11H7N2O- 2 183.0564 -2.97 + 184.0768 C12H10NO- 1 184.0768 0.2 + 197.0712 C12H9N2O- 2 197.072 -4.18 + 199.0876 C12H11N2O- 1 199.0877 -0.27 + 208.1702 C13H22NO- 2 208.1707 -2.36 + 220.1706 C14H22NO- 1 220.1707 -0.23 + 222.1864 C14H24NO- 1 222.1863 0.41 + 235.1817 C14H23N2O- 1 235.1816 0.63 + 237.1972 C14H25N2O- 1 237.1972 -0.14 + 251.2128 C15H27N2O- 1 251.2129 -0.34 + 268.0728 C14H10N3O3- 2 268.0728 0.14 + 290.2231 C17H28N3O- 2 290.2238 -2.3 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 86.0247 17847.9 11 + 91.0552 65538.8 40 + 95.0251 812315.9 504 + 96.0091 397081.8 246 + 97.0171 16940.6 10 + 97.0407 98428.4 61 + 98.0248 458817.5 284 + 108.033 14970.6 9 + 111.0202 42559 26 + 113.0357 1609748.6 999 + 114.0925 36208.8 22 + 115.0509 8933.6 5 + 116.0506 25265.3 15 + 118.0662 387791.8 240 + 126.0924 10760.5 6 + 128.0503 9556.9 5 + 129.0712 21868.7 13 + 131.0503 198480.3 123 + 136.113 25486.2 15 + 140.0501 7533.4 4 + 144.0816 12139.2 7 + 145.0662 64327.5 39 + 147.0815 137219.2 85 + 158.0609 123177.2 76 + 159.0693 11152.7 6 + 162.0924 29801 18 + 164.1082 27451.5 17 + 171.0565 62099.8 38 + 181.1345 23458.1 14 + 183.0558 63666.8 39 + 184.0768 15227.8 9 + 197.0712 23355.9 14 + 199.0876 18752 11 + 208.1702 14269.5 8 + 220.1706 182259.5 113 + 222.1864 20338.1 12 + 235.1817 26358 16 + 237.1972 169495 105 + 251.2128 50126.7 31 + 268.0728 11049.4 6 + 290.2231 15386.2 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208155.txt b/Eawag/MSBNK-Eawag-EQ01208155.txt new file mode 100644 index 00000000000..229cdbf4723 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208155.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ01208155 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-704 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.268 min +MS$FOCUSED_ION: BASE_PEAK 715.383 +MS$FOCUSED_ION: PRECURSOR_M/Z 669.377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9800000000-4943eb837dcc786d5703 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0299 C4H4NO- 1 82.0298 0.99 + 91.0556 C7H7- 1 91.0553 2.49 + 95.0251 C4H3N2O- 1 95.0251 0.22 + 96.0091 C4H2NO2- 1 96.0091 -0.02 + 97.0172 C4H3NO2- 1 97.0169 2.99 + 97.0408 C4H5N2O- 1 97.0407 0.89 + 98.0247 C4H4NO2- 1 98.0248 -0.46 + 108.0327 C5H4N2O- 1 108.0329 -2.01 + 111.0204 C4H3N2O2- 1 111.02 3.27 + 113.0357 C4H5N2O2- 1 113.0357 0.03 + 116.0506 C8H6N- 1 116.0506 0.3 + 118.0662 C8H8N- 1 118.0662 0.04 + 131.0502 C9H7O- 1 131.0502 0.08 + 136.1132 C9H14N- 1 136.1132 -0.04 + 140.0512 C10H6N- 1 140.0506 4.67 + 145.0663 C10H9O- 1 145.0659 2.74 + 147.0818 C10H11O- 1 147.0815 1.92 + 158.0611 C10H8NO- 1 158.0611 -0.3 + 164.1082 C10H14NO- 1 164.1081 0.79 + 181.1347 C10H17N2O- 1 181.1346 0.43 + 220.1708 C14H22NO- 1 220.1707 0.67 + 235.182 C14H23N2O- 1 235.1816 1.86 + 237.1974 C14H25N2O- 1 237.1972 0.83 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 82.0299 12957.1 32 + 91.0556 35067.2 87 + 95.0251 373416.8 929 + 96.0091 288679.2 718 + 97.0172 8649 21 + 97.0408 49436.4 122 + 98.0247 354325.7 881 + 108.0327 13666.2 33 + 111.0204 23819.2 59 + 113.0357 401551.1 999 + 116.0506 66808.1 166 + 118.0662 265649.7 660 + 131.0502 83142.2 206 + 136.1132 19647.5 48 + 140.0512 18430.7 45 + 145.0663 26809.6 66 + 147.0818 24302.2 60 + 158.0611 32735.4 81 + 164.1082 18232.9 45 + 181.1347 18918.8 47 + 220.1708 31663.1 78 + 235.182 13636.4 33 + 237.1974 27166.6 67 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208156.txt b/Eawag/MSBNK-Eawag-EQ01208156.txt new file mode 100644 index 00000000000..2f007d4e9ce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208156.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01208156 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-704 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.268 min +MS$FOCUSED_ION: BASE_PEAK 715.383 +MS$FOCUSED_ION: PRECURSOR_M/Z 669.377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9500000000-08f287cb9b60cb0d8823 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0298 C4H4NO- 1 82.0298 -0.41 + 91.0555 C7H7- 1 91.0553 2.41 + 95.0251 C4H3N2O- 1 95.0251 -0.26 + 96.0091 C4H2NO2- 1 96.0091 -0.17 + 97.0408 C4H5N2O- 1 97.0407 1.12 + 98.0247 C4H4NO2- 1 98.0248 -0.15 + 101.0397 C8H5- 1 101.0397 0.1 + 111.0201 C4H3N2O2- 1 111.02 0.8 + 113.0356 C4H5N2O2- 1 113.0357 -0.71 + 116.0506 C8H6N- 1 116.0506 0.43 + 118.0662 C8H8N- 1 118.0662 -0.22 + 128.051 C9H6N- 1 128.0506 2.99 + 131.0508 C9H7O- 1 131.0502 4.62 + 140.0504 C10H6N- 1 140.0506 -0.88 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 82.0298 19208.3 72 + 91.0555 26106.1 98 + 95.0251 143378.9 540 + 96.0091 215053 810 + 97.0408 20386 76 + 98.0247 265149.4 999 + 101.0397 9260.5 34 + 111.0201 14463.6 54 + 113.0356 136876.3 515 + 116.0506 85919.6 323 + 118.0662 150884.6 568 + 128.051 9556.3 36 + 131.0508 32177.4 121 + 140.0504 19537.7 73 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208157.txt b/Eawag/MSBNK-Eawag-EQ01208157.txt new file mode 100644 index 00000000000..dd3e261ed64 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208157.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01208157 +RECORD_TITLE: Saquinavir; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12081 +CH$NAME: Saquinavir +CH$NAME: Saquinavir (Ro 31-8959) +CH$NAME: N-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H50N6O5 +CH$EXACT_MASS: 670.3842687 +CH$SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O +CH$IUPAC: InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49) +CH$LINK: PUBCHEM CID:3579812 +CH$LINK: INCHIKEY QWAXKHKRTORLEM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-704 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.268 min +MS$FOCUSED_ION: BASE_PEAK 715.383 +MS$FOCUSED_ION: PRECURSOR_M/Z 669.377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kb-9700000000-4e66132491b523b67849 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0253 C4H3N2O- 1 95.0251 1.99 + 96.0091 C4H2NO2- 1 96.0091 -0.02 + 98.0247 C4H4NO2- 1 98.0248 -0.53 + 101.0401 C8H5- 1 101.0397 3.8 + 113.036 C4H5N2O2- 1 113.0357 3.07 + 116.0505 C8H6N- 1 116.0506 -0.82 + 118.0666 C8H8N- 1 118.0662 3.34 + 140.0509 C10H6N- 1 140.0506 2.38 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 95.0253 13777.1 117 + 96.0091 74818.7 638 + 98.0247 117073.3 999 + 101.0401 21051.9 179 + 113.036 14389 122 + 116.0505 92022.5 785 + 118.0666 26669.6 227 + 140.0509 16553.1 141 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208201.txt b/Eawag/MSBNK-Eawag-EQ01208201.txt new file mode 100644 index 00000000000..97f05aa3a32 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208201.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01208201 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-636 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.100 min +MS$FOCUSED_ION: BASE_PEAK 603.2131 +MS$FOCUSED_ION: PRECURSOR_M/Z 603.2135 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000190000-195edc69a4e675579478 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 201.1275 C6H21N2O3S+ 3 201.1267 3.86 + 411.062 C18H14F3N2O4S+ 5 411.0621 -0.19 + 585.2028 C31H32F3N2O4S+ 1 585.2029 -0.17 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 201.1275 689137.1 4 + 411.062 20941860 131 + 585.2028 159544432 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208202.txt b/Eawag/MSBNK-Eawag-EQ01208202.txt new file mode 100644 index 00000000000..462a1e01119 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208202.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ01208202 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-636 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.100 min +MS$FOCUSED_ION: BASE_PEAK 603.2131 +MS$FOCUSED_ION: PRECURSOR_M/Z 603.2135 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01q9-0369400000-16840ebbd0c767d6a4e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 0 + 93.0572 C6H7N+ 1 93.0573 -1.23 + 94.0652 C6H8N+ 1 94.0651 0.43 + 107.0731 C7H9N+ 1 107.073 1.06 + 117.0699 C9H9+ 1 117.0699 0.2 + 120.0805 C8H10N+ 1 120.0808 -2.03 + 121.0886 C8H11N+ 1 121.0886 -0.3 + 133.0884 C9H11N+ 2 133.0886 -1.53 + 134.0961 C9H12N+ 2 134.0964 -2.31 + 135.1047 C9H13N+ 3 135.1043 3.48 + 159.1169 C12H15+ 3 159.1168 0.53 + 174.0915 C11H12NO+ 2 174.0913 0.94 + 175.0993 C11H13NO+ 2 175.0992 0.69 + 194.0965 C14H12N+ 3 194.0964 0.27 + 201.0783 C12H11NO2+ 2 201.0784 -0.54 + 201.1273 C6H21N2O3S+ 3 201.1267 3.03 + 202.0866 C6H18O5S+ 4 202.0869 -1.67 + 244.1331 C15H18NO2+ 3 244.1332 -0.33 + 270.1486 C17H20NO2+ 3 270.1489 -1.03 + 284.1653 C12H28O5S+ 4 284.1652 0.29 + 328.1691 C17H28O4S+ 5 328.1703 -3.6 + 332.1646 C22H22NO2+ 4 332.1645 0.25 + 333.1721 C22H23NO2+ 5 333.1723 -0.71 + 346.18 C23H24NO2+ 5 346.1802 -0.58 + 347.1006 C12H20F3NO5S+ 5 347.1009 -0.87 + 411.0621 C18H14F3N2O4S+ 5 411.0621 -0.04 + 585.2025 C31H32F3N2O4S+ 1 585.2029 -0.69 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 91.0542 1892453.8 61 + 93.0572 861911.2 28 + 94.0652 719460.8 23 + 107.0731 493538 16 + 117.0699 766990.6 25 + 120.0805 875900 28 + 121.0886 4510427 147 + 133.0884 5199797 169 + 134.0961 1522986.9 49 + 135.1047 1000611.7 32 + 159.1169 1412917.4 46 + 174.0915 1911742.8 62 + 175.0993 2293459.8 74 + 194.0965 802151.6 26 + 201.0783 19866598 648 + 201.1273 2242353.2 73 + 202.0866 1861477.2 60 + 244.1331 6327763.5 206 + 270.1486 8375088 273 + 284.1653 1584971.6 51 + 328.1691 2363149.2 77 + 332.1646 8868673 289 + 333.1721 30619566 999 + 346.18 13791183 449 + 347.1006 3501763.5 114 + 411.0621 29524984 963 + 585.2025 6106886.5 199 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208203.txt b/Eawag/MSBNK-Eawag-EQ01208203.txt new file mode 100644 index 00000000000..31db81c1e08 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208203.txt @@ -0,0 +1,147 @@ +ACCESSION: MSBNK-Eawag-EQ01208203 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-636 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.100 min +MS$FOCUSED_ION: BASE_PEAK 603.2131 +MS$FOCUSED_ION: PRECURSOR_M/Z 603.2135 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ff0-1964000000-700b196e0e8f64a2c03e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 0.26 + 93.0572 C6H7N+ 1 93.0573 -0.82 + 94.0651 C6H8N+ 1 94.0651 -0.47 + 105.07 C8H9+ 1 105.0699 1.31 + 106.0651 C7H8N+ 1 106.0651 -0.53 + 117.0698 C9H9+ 1 117.0699 -0.25 + 120.0444 C7H6NO+ 1 120.0444 0.08 + 120.0808 C8H10N+ 1 120.0808 0.2 + 121.0886 C8H11N+ 1 121.0886 -0.36 + 129.07 C10H9+ 1 129.0699 0.84 + 130.0653 C9H8N+ 3 130.0651 1.45 + 133.0884 C9H11N+ 2 133.0886 -1.31 + 134.0964 C9H12N+ 2 134.0964 -0.04 + 135.1041 C9H13N+ 2 135.1043 -1.04 + 141.0697 C11H9+ 3 141.0699 -1.19 + 143.0853 C11H11+ 3 143.0855 -1.46 + 146.0596 C9H8NO+ 1 146.06 -3.3 + 155.0855 C12H11+ 3 155.0855 0.09 + 156.0934 CH17FN2O3S+ 3 156.0938 -2.55 + 157.0641 C11H9O+ 2 157.0648 -4.68 + 159.1171 C12H15+ 2 159.1168 1.49 + 160.0756 C10H10NO+ 1 160.0757 -0.82 + 165.0916 C10H13O2+ 3 165.091 3.38 + 167.0858 C2H16FN2O3S+ 2 167.086 -1.5 + 172.0392 C10H6NO2+ 2 172.0393 -0.89 + 173.0834 C11H11NO+ 2 173.0835 -0.83 + 174.0551 C10H8NO2+ 3 174.055 0.99 + 174.0913 C11H12NO+ 2 174.0913 -0.2 + 175.0992 C11H13NO+ 2 175.0992 -0.01 + 178.0986 C11H14O2+ 3 178.0988 -1.47 + 186.055 C11H8NO2+ 3 186.055 0.5 + 188.0709 C11H10NO2+ 4 188.0706 1.66 + 190.0498 C8H10F2NS+ 3 190.0497 1.02 + 200.0849 C10H13FO3+ 3 200.0843 2.72 + 201.0783 C12H11NO2+ 2 201.0784 -0.54 + 201.1273 C6H21N2O3S+ 3 201.1267 2.72 + 234.0915 C16H12NO+ 3 234.0913 0.71 + 239.1073 C5H20FN2O5S+ 4 239.1071 0.52 + 240.1147 C16H16O2+ 5 240.1145 0.74 + 242.1174 C15H16NO2+ 3 242.1176 -0.61 + 244.1332 C15H18NO2+ 4 244.1332 0.04 + 250.0718 C13H9F3N2+ 4 250.0712 2.15 + 266.1539 C18H20NO+ 3 266.1539 -0.09 + 270.1489 C17H20NO2+ 4 270.1489 0.21 + 284.1649 C12H28O5S+ 4 284.1652 -1.21 + 304.1325 C14H24O5S+ 3 304.1339 -4.63 + 328.1692 C17H28O4S+ 5 328.1703 -3.32 + 329.0216 C21H4F3O+ 4 329.0209 2.32 + 332.1645 C22H22NO2+ 4 332.1645 -0.03 + 333.1723 C22H23NO2+ 4 333.1723 -0.16 + 346.1801 C23H24NO2+ 4 346.1802 -0.06 + 347.1009 C12H20F3NO5S+ 6 347.1009 0.18 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 91.0542 4626057.5 312 + 93.0572 1693131.4 114 + 94.0651 3719578.2 251 + 105.07 518645.2 35 + 106.0651 2511133.5 169 + 117.0698 2797359 189 + 120.0444 936462.8 63 + 120.0808 4282488 289 + 121.0886 5017243.5 339 + 129.07 733349.9 49 + 130.0653 446956.8 30 + 133.0884 6814883 460 + 134.0964 6638975 448 + 135.1041 2752930.8 186 + 141.0697 543195.9 36 + 143.0853 450679.2 30 + 146.0596 1547941.9 104 + 155.0855 809810.4 54 + 156.0934 602883.7 40 + 157.0641 299860.6 20 + 159.1171 635390.8 42 + 160.0756 703854.1 47 + 165.0916 860360.1 58 + 167.0858 385352 26 + 172.0392 7630194 515 + 173.0834 1027033.6 69 + 174.0551 2016089.5 136 + 174.0913 2994213.5 202 + 175.0992 1369294.4 92 + 178.0986 1829622.8 123 + 186.055 603395.1 40 + 188.0709 1184320.1 80 + 190.0498 6651109.5 449 + 200.0849 2650725 179 + 201.0783 14779582 999 + 201.1273 1791886.2 121 + 234.0915 339158.7 22 + 239.1073 536208.6 36 + 240.1147 5014621.5 338 + 242.1174 3880326.2 262 + 244.1332 2391650.8 161 + 250.0718 617156.7 41 + 266.1539 1797477.6 121 + 270.1489 9338573 631 + 284.1649 814838.1 55 + 304.1325 2937973.8 198 + 328.1692 5162438 348 + 329.0216 1393403.4 94 + 332.1645 8553791 578 + 333.1723 5560410.5 375 + 346.1801 7195225 486 + 347.1009 1130208.9 76 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208204.txt b/Eawag/MSBNK-Eawag-EQ01208204.txt new file mode 100644 index 00000000000..9349a103a1f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208204.txt @@ -0,0 +1,185 @@ +ACCESSION: MSBNK-Eawag-EQ01208204 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-636 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.100 min +MS$FOCUSED_ION: BASE_PEAK 603.2131 +MS$FOCUSED_ION: PRECURSOR_M/Z 603.2135 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00ec-1920000000-1348a1f9f09c5bf83c23 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0491 C5H7O+ 1 83.0491 -0.66 + 91.0542 C7H7+ 1 91.0542 -0.08 + 93.0572 C6H7N+ 1 93.0573 -1.56 + 94.065 C6H8N+ 1 94.0651 -1.03 + 105.0339 C7H5O+ 1 105.0335 3.43 + 105.07 C8H9+ 1 105.0699 1.02 + 106.0651 C7H8N+ 1 106.0651 -0.39 + 107.0728 C7H9N+ 1 107.073 -1.58 + 116.0619 C9H8+ 2 116.0621 -1.65 + 117.0698 C9H9+ 1 117.0699 -0.45 + 118.0653 C8H8N+ 2 118.0651 1.21 + 120.0449 C7H6NO+ 2 120.0444 3.95 + 120.0807 C8H10N+ 1 120.0808 -0.95 + 121.0653 C8H9O+ 1 121.0648 4.04 + 121.0886 C8H11N+ 1 121.0886 -0.11 + 123.0435 C7H7O2+ 1 123.0441 -4.3 + 129.07 C10H9+ 1 129.0699 0.6 + 131.0855 C10H11+ 1 131.0855 0.03 + 132.0808 C9H10N+ 3 132.0808 0.52 + 133.0886 C9H11N+ 3 133.0886 0.3 + 134.0966 C9H12N+ 3 134.0964 1.33 + 135.1044 C9H13N+ 3 135.1043 1.1 + 143.0728 C10H9N+ 2 143.073 -1.02 + 143.0856 C11H11+ 2 143.0855 0.56 + 144.0808 C10H10N+ 3 144.0808 0.38 + 146.0597 C9H8NO+ 1 146.06 -2.36 + 146.0962 CH16F2O5+ 2 146.096 1.12 + 147.0686 C9H9NO+ 3 147.0679 4.94 + 149.0597 C9H9O2+ 2 149.0597 0.13 + 151.0755 C9H11O2+ 2 151.0754 0.67 + 153.0699 C12H9+ 3 153.0699 0.46 + 157.0651 FH14N2O4S+ 2 157.0653 -1.4 + 158.0597 C10H8NO+ 1 158.06 -2.01 + 158.0969 C5H18O3S+ 3 158.0971 -1.61 + 159.0674 C10H9NO+ 1 159.0679 -2.66 + 160.075 C10H10NO+ 1 160.0757 -4.53 + 163.0754 C2H15N2O4S+ 2 163.0747 4.3 + 165.091 C10H13O2+ 2 165.091 0.15 + 167.0862 C2H16FN2O3S+ 3 167.086 0.96 + 170.0603 C11H8NO+ 2 170.06 1.53 + 172.0392 C10H6NO2+ 2 172.0393 -0.45 + 172.0751 C11H10NO+ 1 172.0757 -3.42 + 173.047 C10H7NO2+ 2 173.0471 -0.52 + 173.0831 C11H11NO+ 1 173.0835 -2.51 + 174.0549 C10H8NO2+ 2 174.055 -0.15 + 174.0913 C11H12NO+ 2 174.0913 -0.46 + 178.0989 C11H14O2+ 4 178.0988 0.67 + 183.0808 C2H16FN2O4S+ 3 183.0809 -0.86 + 188.0706 C11H10NO2+ 3 188.0706 0.2 + 190.0498 C8H10F2NS+ 2 190.0497 0.77 + 196.1125 C8H20O3S+ 4 196.1128 -1.43 + 197.0963 C14H13O+ 4 197.0961 0.89 + 200.0852 C10H13FO3+ 2 200.0843 4.63 + 201.0785 C12H11NO2+ 3 201.0784 0.38 + 201.1273 C6H21N2O3S+ 3 201.1267 2.72 + 211.0755 C14H11O2+ 5 211.0754 0.68 + 224.1073 C15H14NO+ 3 224.107 1.3 + 227.2627 C12H34FNO+ 1 227.2619 3.45 + 232.1122 C17H14N+ 4 232.1121 0.52 + 237.0632 C6H14F3NO3S+ 4 237.0641 -3.97 + 239.1072 C5H20FN2O5S+ 5 239.1071 0.08 + 240.1144 C16H16O2+ 5 240.1145 -0.21 + 241.1097 C15H15NO2+ 4 241.1097 -0.19 + 242.1177 C15H16NO2+ 4 242.1176 0.39 + 250.0707 C10H14F2NO2S+ 5 250.0708 -0.25 + 266.1543 C18H20NO+ 3 266.1539 1.28 + 270.1487 C17H20NO2+ 4 270.1489 -0.58 + 285.1143 C14H21O4S+ 4 285.1155 -4.29 + 304.1329 C14H24O5S+ 5 304.1339 -3.13 + 329.0207 C21H4F3O+ 5 329.0209 -0.46 + 332.1638 C22H22NO2+ 4 332.1645 -2.05 +PK$NUM_PEAK: 71 +PK$PEAK: m/z int. rel.int. + 83.0491 373194.5 32 + 91.0542 8465544 747 + 93.0572 2519979.5 222 + 94.065 3502351 309 + 105.0339 482159.6 42 + 105.07 1434802.8 126 + 106.0651 6429932.5 567 + 107.0728 1820931.1 160 + 116.0619 518043.9 45 + 117.0698 5302237 468 + 118.0653 989836.1 87 + 120.0449 1808179.8 159 + 120.0807 6036657.5 533 + 121.0653 657329.9 58 + 121.0886 2827456 249 + 123.0435 671511.8 59 + 129.07 1532499.1 135 + 131.0855 997378 88 + 132.0808 4338603.5 383 + 133.0886 5365115 473 + 134.0966 4310059 380 + 135.1044 914930.3 80 + 143.0728 659538.8 58 + 143.0856 578660.9 51 + 144.0808 1340028.4 118 + 146.0597 2513319.8 221 + 146.0962 933403.6 82 + 147.0686 502907.1 44 + 149.0597 952025.2 84 + 151.0755 2428245.8 214 + 153.0699 460616.8 40 + 157.0651 1227707.5 108 + 158.0597 639797.7 56 + 158.0969 744175.4 65 + 159.0674 541468.1 47 + 160.075 1475247.8 130 + 163.0754 461963.4 40 + 165.091 1098679 97 + 167.0862 995401.2 87 + 170.0603 543514.4 47 + 172.0392 11314234 999 + 172.0751 630615.6 55 + 173.047 455775.2 40 + 173.0831 1354491.1 119 + 174.0549 2382775.5 210 + 174.0913 2795497.2 246 + 178.0989 618271.6 54 + 183.0808 878926.6 77 + 188.0706 1046416.2 92 + 190.0498 10155520 896 + 196.1125 718291.6 63 + 197.0963 863850 76 + 200.0852 407189.4 35 + 201.0785 2229574 196 + 201.1273 1229067.6 108 + 211.0755 2071876.2 182 + 224.1073 1148163 101 + 227.2627 2758345 243 + 232.1122 538358.4 47 + 237.0632 912286.8 80 + 239.1072 618890 54 + 240.1144 996323.4 87 + 241.1097 3780560.2 333 + 242.1177 2499785 220 + 250.0707 1488186.2 131 + 266.1543 947289.9 83 + 270.1487 4689167 414 + 285.1143 922321.8 81 + 304.1329 1208037 106 + 329.0207 789178.8 69 + 332.1638 3514673.5 310 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208205.txt b/Eawag/MSBNK-Eawag-EQ01208205.txt new file mode 100644 index 00000000000..169857b3b68 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208205.txt @@ -0,0 +1,207 @@ +ACCESSION: MSBNK-Eawag-EQ01208205 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-636 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.100 min +MS$FOCUSED_ION: BASE_PEAK 603.2131 +MS$FOCUSED_ION: PRECURSOR_M/Z 603.2135 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006x-1910000000-7d821aa9a6c89528774c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.73 + 67.0543 C5H7+ 1 67.0542 1.57 + 77.0387 C6H5+ 1 77.0386 1.87 + 78.0464 C6H6+ 1 78.0464 -0.45 + 79.0543 C6H7+ 1 79.0542 1.53 + 83.0491 C5H7O+ 1 83.0491 -1.03 + 91.0542 C7H7+ 1 91.0542 -0.16 + 93.0573 C6H7N+ 1 93.0573 0.08 + 93.0698 C7H9+ 1 93.0699 -1.34 + 94.0651 C6H8N+ 1 94.0651 0.02 + 95.0493 C6H7O+ 1 95.0491 2.02 + 103.0545 C8H7+ 1 103.0542 2.27 + 105.0695 C8H9+ 2 105.0699 -3.19 + 106.0651 C7H8N+ 1 106.0651 0.12 + 107.0726 C7H9N+ 1 107.073 -3 + 115.054 C9H7+ 2 115.0542 -2.27 + 116.0625 C9H8+ 1 116.0621 3.81 + 117.0698 C9H9+ 2 117.0699 -0.78 + 118.065 C8H8N+ 1 118.0651 -1.06 + 119.0364 C7H5NO+ 1 119.0366 -1.22 + 119.0733 C8H9N+ 2 119.073 2.62 + 120.0444 C7H6NO+ 1 120.0444 0.08 + 120.0807 C8H10N+ 1 120.0808 -0.57 + 121.0651 C8H9O+ 1 121.0648 2.21 + 121.0888 C8H11N+ 2 121.0886 1.78 + 123.0441 C7H7O2+ 1 123.0441 -0.02 + 128.0626 C10H8+ 2 128.0621 4.41 + 129.0699 C10H9+ 1 129.0699 0.01 + 130.065 C9H8N+ 2 130.0651 -0.66 + 131.0732 C9H9N+ 2 131.073 2.03 + 131.086 C10H11+ 1 131.0855 3.29 + 132.0809 C9H10N+ 3 132.0808 0.64 + 133.0889 C9H11N+ 2 133.0886 2.25 + 134.0962 C9H12N+ 2 134.0964 -1.74 + 141.0697 C11H9+ 3 141.0699 -0.97 + 143.0732 C10H9N+ 3 143.073 1.54 + 143.086 C11H11+ 3 143.0855 3.55 + 144.0447 C9H6NO+ 2 144.0444 2.14 + 144.0808 C10H10N+ 3 144.0808 -0.15 + 145.0517 C9H7NO+ 1 145.0522 -3.76 + 145.0653 C10H9O+ 2 145.0648 3.27 + 146.0602 C9H8NO+ 2 146.06 0.88 + 147.0677 C9H9NO+ 1 147.0679 -1.18 + 149.0599 C9H9O2+ 1 149.0597 1.16 + 151.0753 C9H11O2+ 2 151.0754 -0.64 + 153.0697 C12H9+ 3 153.0699 -0.93 + 155.0852 C12H11+ 2 155.0855 -1.97 + 156.0809 C11H10N+ 3 156.0808 0.52 + 157.0656 FH14N2O4S+ 2 157.0653 1.9 + 157.0881 C2H15F2O5+ 2 157.0882 -0.56 + 158.0597 C10H8NO+ 1 158.06 -2.01 + 159.0673 C10H9NO+ 1 159.0679 -3.33 + 160.0757 C10H10NO+ 2 160.0757 0.14 + 165.0701 C13H9+ 2 165.0699 1.33 + 167.0868 C2H16FN2O3S+ 2 167.086 4.43 + 170.0601 C11H8NO+ 2 170.06 0.27 + 172.0393 C10H6NO2+ 2 172.0393 -0.09 + 172.0759 C11H10NO+ 2 172.0757 1.1 + 173.0471 C10H7NO2+ 2 173.0471 -0.43 + 173.0833 C11H11NO+ 1 173.0835 -1.36 + 174.0553 C10H8NO2+ 4 174.055 2.04 + 174.0911 C11H12NO+ 1 174.0913 -1.43 + 179.0862 C14H11+ 3 179.0855 3.64 + 182.0966 C13H12N+ 3 182.0964 0.87 + 183.081 C2H16FN2O4S+ 3 183.0809 0.56 + 186.0553 C11H8NO2+ 4 186.055 1.82 + 190.0498 C8H10F2NS+ 2 190.0497 0.53 + 194.0966 C14H12N+ 4 194.0964 1.06 + 196.1125 C8H20O3S+ 4 196.1128 -1.51 + 197.096 C14H13O+ 3 197.0961 -0.58 + 198.0918 C13H12NO+ 3 198.0913 2.14 + 202.0866 C6H18O5S+ 4 202.0869 -1.52 + 211.0752 C14H11O2+ 4 211.0754 -0.55 + 212.0703 C13H10NO2+ 2 212.0706 -1.6 + 222.0906 C15H12NO+ 3 222.0913 -3.45 + 224.1069 C15H14NO+ 2 224.107 -0.2 + 237.064 C6H14F3NO3S+ 4 237.0641 -0.63 + 241.1096 C15H15NO2+ 3 241.1097 -0.57 + 250.0704 C10H14F2NO2S+ 4 250.0708 -1.53 + 256.1112 C10H18F2O5+ 4 256.1117 -1.93 + 270.1488 C17H20NO2+ 4 270.1489 -0.35 + 285.1156 C14H21O4S+ 4 285.1155 0.32 +PK$NUM_PEAK: 82 +PK$PEAK: m/z int. rel.int. + 65.0384 257813.9 19 + 67.0543 616074.4 47 + 77.0387 507348.8 38 + 78.0464 556277 42 + 79.0543 892714.6 68 + 83.0491 449924.8 34 + 91.0542 13005637 999 + 93.0573 4973195 382 + 93.0698 648311.9 49 + 94.0651 2940019.8 225 + 95.0493 871279.9 66 + 103.0545 772370.4 59 + 105.0695 1579194.5 121 + 106.0651 10425777 800 + 107.0726 1006533.3 77 + 115.054 1825080.2 140 + 116.0625 775399.1 59 + 117.0698 7282960 559 + 118.065 2711350.2 208 + 119.0364 796335.6 61 + 119.0733 718287.4 55 + 120.0444 1957185.1 150 + 120.0807 5229253 401 + 121.0651 1077763.1 82 + 121.0888 1309920.4 100 + 123.0441 1162355.9 89 + 128.0626 989747.2 76 + 129.0699 3214320.5 246 + 130.065 2368327.2 181 + 131.0732 908831.6 69 + 131.086 793521.1 60 + 132.0809 7165141.5 550 + 133.0889 2158854.5 165 + 134.0962 1858206.8 142 + 141.0697 1928193.1 148 + 143.0732 1335743.1 102 + 143.086 571175.8 43 + 144.0447 1138539.9 87 + 144.0808 3187340.2 244 + 145.0517 789176.1 60 + 145.0653 606366 46 + 146.0602 3249699.2 249 + 147.0677 484400.7 37 + 149.0599 608768.6 46 + 151.0753 1210656.8 92 + 153.0697 1569983 120 + 155.0852 1473323.5 113 + 156.0809 882643.7 67 + 157.0656 1429305.8 109 + 157.0881 713682 54 + 158.0597 755832.1 58 + 159.0673 1851619.4 142 + 160.0757 1366595 104 + 165.0701 1741132.2 133 + 167.0868 1375938.8 105 + 170.0601 1154538.6 88 + 172.0393 11499244 883 + 172.0759 913912.1 70 + 173.0471 1038050.6 79 + 173.0833 681498.9 52 + 174.0553 1383527.9 106 + 174.0911 2075850.6 159 + 179.0862 1179326.9 90 + 182.0966 528475.1 40 + 183.081 796383.1 61 + 186.0553 1092922 83 + 190.0498 8738216 671 + 194.0966 1769153.1 135 + 196.1125 540765.9 41 + 197.096 427431.2 32 + 198.0918 451125.8 34 + 202.0866 1755804.9 134 + 211.0752 748350.1 57 + 212.0703 5764018.5 442 + 222.0906 438044.8 33 + 224.1069 686708.9 52 + 237.064 1889032.4 145 + 241.1096 4711362.5 361 + 250.0704 1400869.1 107 + 256.1112 336435.8 25 + 270.1488 822687.9 63 + 285.1156 662504.1 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208206.txt b/Eawag/MSBNK-Eawag-EQ01208206.txt new file mode 100644 index 00000000000..6b54d9022bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208206.txt @@ -0,0 +1,199 @@ +ACCESSION: MSBNK-Eawag-EQ01208206 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-636 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.100 min +MS$FOCUSED_ION: BASE_PEAK 603.2131 +MS$FOCUSED_ION: PRECURSOR_M/Z 603.2135 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-2900000000-dcfbd112705a901e65cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 2.08 + 67.0541 C5H7+ 1 67.0542 -1.27 + 77.0385 C6H5+ 1 77.0386 -0.41 + 78.0464 C6H6+ 1 78.0464 0.04 + 79.0543 C6H7+ 1 79.0542 0.85 + 89.0386 C7H5+ 1 89.0386 0.61 + 91.0542 C7H7+ 1 91.0542 -0.25 + 92.0498 C6H6N+ 2 92.0495 3.13 + 93.0573 C6H7N+ 1 93.0573 0 + 93.0694 C7H9+ 1 93.0699 -4.95 + 94.065 C6H8N+ 1 94.0651 -1.52 + 95.0491 C6H7O+ 1 95.0491 0.02 + 105.0335 C7H5O+ 1 105.0335 -0.28 + 105.07 C8H9+ 1 105.0699 0.95 + 106.0651 C7H8N+ 1 106.0651 -0.6 + 107.0733 C7H9N+ 2 107.073 3.05 + 115.0543 C9H7+ 1 115.0542 0.25 + 116.0497 C8H6N+ 2 116.0495 1.73 + 116.0619 C9H8+ 2 116.0621 -0.93 + 117.0574 C8H7N+ 1 117.0573 0.88 + 117.0699 C9H9+ 1 117.0699 0.33 + 118.0651 C8H8N+ 1 118.0651 -0.41 + 119.0368 C7H5NO+ 2 119.0366 1.99 + 119.0731 C8H9N+ 2 119.073 1.34 + 120.0443 C7H6NO+ 1 120.0444 -0.49 + 120.0808 C8H10N+ 1 120.0808 0.07 + 121.0647 C8H9O+ 2 121.0648 -0.5 + 121.0882 C8H11N+ 1 121.0886 -3.07 + 123.0441 C7H7O2+ 1 123.0441 0.35 + 127.0545 C10H7+ 1 127.0542 1.85 + 128.0616 C10H8+ 2 128.0621 -3.34 + 129.0697 C10H9+ 2 129.0699 -1.64 + 130.0652 C9H8N+ 3 130.0651 0.63 + 131.073 C9H9N+ 3 131.073 0.4 + 131.0857 C10H11+ 1 131.0855 1.19 + 132.0808 C9H10N+ 3 132.0808 0.29 + 133.0887 C9H11N+ 3 133.0886 0.41 + 134.0968 C9H12N+ 2 134.0964 2.81 + 141.0698 C11H9+ 3 141.0699 -0.54 + 143.073 C10H9N+ 3 143.073 0.16 + 143.0853 C11H11+ 2 143.0855 -1.68 + 144.0444 C9H6NO+ 2 144.0444 0.12 + 144.0807 C10H10N+ 2 144.0808 -0.36 + 145.0523 C9H7NO+ 2 145.0522 0.45 + 145.065 C10H9O+ 1 145.0648 1.59 + 146.0603 C9H8NO+ 2 146.06 1.82 + 146.0961 CH16F2O5+ 2 146.096 0.81 + 152.0622 C12H8+ 2 152.0621 1.15 + 153.0696 C12H9+ 2 153.0699 -1.83 + 155.0604 C10H7N2+ 3 155.0604 0.03 + 155.0856 C12H11+ 3 155.0855 0.78 + 157.0648 C11H9O+ 3 157.0648 0.08 + 157.0882 C2H15F2O5+ 2 157.0882 0.22 + 158.06 C10H8NO+ 2 158.06 -0.47 + 158.0972 C5H18O3S+ 3 158.0971 0.61 + 159.0681 C10H9NO+ 2 159.0679 1.66 + 160.0762 C10H10NO+ 3 160.0757 3.28 + 165.0695 C13H9+ 2 165.0699 -2.46 + 167.0861 C2H16FN2O3S+ 3 167.086 0.32 + 168.0808 C6H16O3S+ 3 168.0815 -3.83 + 170.06 C11H8NO+ 2 170.06 -0.36 + 172.0394 C10H6NO2+ 3 172.0393 0.44 + 172.0757 C11H10NO+ 2 172.0757 -0.14 + 173.0466 C10H7NO2+ 1 173.0471 -2.9 + 174.0545 C10H8NO2+ 1 174.055 -2.78 + 174.0918 C11H12NO+ 3 174.0913 2.69 + 178.078 C3H15FN2O3S+ 3 178.0782 -1 + 179.0861 C14H11+ 3 179.0855 3.13 + 180.0806 C13H10N+ 3 180.0808 -0.93 + 184.0754 C12H10NO+ 1 184.0757 -1.72 + 190.0497 C8H10F2NS+ 2 190.0497 0.29 + 194.0967 C14H12N+ 4 194.0964 1.3 + 202.0869 C6H18O5S+ 4 202.0869 -0.31 + 212.0705 C13H10NO2+ 2 212.0706 -0.67 + 230.0959 C8H16F2O5+ 3 230.096 -0.57 + 237.0638 C6H14F3NO3S+ 4 237.0641 -1.08 + 241.1086 C15H15NO2+ 2 241.1097 -4.81 + 250.0713 C13H9F3N2+ 4 250.0712 0.08 +PK$NUM_PEAK: 78 +PK$PEAK: m/z int. rel.int. + 65.0387 1208044.6 82 + 67.0541 571650.1 39 + 77.0385 902865.3 61 + 78.0464 858789.8 58 + 79.0543 1395210.2 95 + 89.0386 856317.5 58 + 91.0542 14551684 999 + 92.0498 654990.6 44 + 93.0573 3976282.8 272 + 93.0694 441200.1 30 + 94.065 2302504.2 158 + 95.0491 1145986.9 78 + 105.0335 308306.3 21 + 105.07 1632676 112 + 106.0651 10435942 716 + 107.0733 509245.6 34 + 115.0543 3883318.8 266 + 116.0497 1155787.2 79 + 116.0619 792779.9 54 + 117.0574 1765720 121 + 117.0699 5584980 383 + 118.0651 3538186.5 242 + 119.0368 330371.5 22 + 119.0731 772882.7 53 + 120.0443 1317521.4 90 + 120.0808 3299160.2 226 + 121.0647 706902.9 48 + 121.0882 317627.2 21 + 123.0441 1312876.8 90 + 127.0545 440500.1 30 + 128.0616 1866282.2 128 + 129.0697 4098179.8 281 + 130.0652 3404744 233 + 131.073 1413148.9 97 + 131.0857 754908.3 51 + 132.0808 6443491.5 442 + 133.0887 584409.2 40 + 134.0968 484208.6 33 + 141.0698 1800060 123 + 143.073 2213777.5 151 + 143.0853 510951 35 + 144.0444 3680851.8 252 + 144.0807 2644560 181 + 145.0523 1458112 100 + 145.065 538500.5 36 + 146.0603 2047902.9 140 + 146.0961 636585.6 43 + 152.0622 734062 50 + 153.0696 1357993.2 93 + 155.0604 387547 26 + 155.0856 1069385 73 + 157.0648 912650.7 62 + 157.0882 459565.2 31 + 158.06 431943.5 29 + 158.0972 365059.1 25 + 159.0681 1593685.5 109 + 160.0762 892705.3 61 + 165.0695 2088247.2 143 + 167.0861 814763.4 55 + 168.0808 693182.3 47 + 170.06 961954.6 66 + 172.0394 6765943 464 + 172.0757 674970.4 46 + 173.0466 767238.9 52 + 174.0545 545851.8 37 + 174.0918 520232.4 35 + 178.078 1145450 78 + 179.0861 545801.6 37 + 180.0806 1213517 83 + 184.0754 1428779.5 98 + 190.0497 6418919.5 440 + 194.0967 1066015.4 73 + 202.0869 352399.3 24 + 212.0705 5422246 372 + 230.0959 316419.2 21 + 237.0638 1258949.6 86 + 241.1086 1141839.4 78 + 250.0713 1008572.4 69 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208207.txt b/Eawag/MSBNK-Eawag-EQ01208207.txt new file mode 100644 index 00000000000..45b041f940c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208207.txt @@ -0,0 +1,147 @@ +ACCESSION: MSBNK-Eawag-EQ01208207 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-636 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.100 min +MS$FOCUSED_ION: BASE_PEAK 603.2131 +MS$FOCUSED_ION: PRECURSOR_M/Z 603.2135 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-5900000000-b2acf53110e5130c804f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.2 + 66.0462 C5H6+ 1 66.0464 -2.63 + 67.0541 C5H7+ 1 67.0542 -1.73 + 77.0385 C6H5+ 1 77.0386 -1.4 + 78.0465 C6H6+ 1 78.0464 0.82 + 79.0541 C6H7+ 1 79.0542 -0.98 + 89.0385 C7H5+ 1 89.0386 -0.76 + 90.0465 C7H6+ 1 90.0464 0.9 + 91.0542 C7H7+ 1 91.0542 -0.58 + 92.0494 C6H6N+ 1 92.0495 -1.26 + 93.0572 C6H7N+ 1 93.0573 -1.56 + 94.065 C6H8N+ 1 94.0651 -1.44 + 95.0492 C6H7O+ 1 95.0491 0.26 + 103.0541 C8H7+ 2 103.0542 -1.44 + 104.0491 C7H6N+ 1 104.0495 -3.8 + 105.045 C6H5N2+ 2 105.0447 2.38 + 105.0699 C8H9+ 1 105.0699 0.51 + 106.0651 C7H8N+ 1 106.0651 -0.67 + 115.0541 C9H7+ 2 115.0542 -0.95 + 116.0495 C8H6N+ 1 116.0495 -0.18 + 116.0619 C9H8+ 2 116.0621 -1.19 + 117.0574 C8H7N+ 1 117.0573 0.68 + 117.0698 C9H9+ 1 117.0699 -0.45 + 118.065 C8H8N+ 1 118.0651 -0.86 + 119.0731 C8H9N+ 2 119.073 1.53 + 120.0441 C7H6NO+ 1 120.0444 -2.72 + 120.0806 C8H10N+ 1 120.0808 -1.2 + 127.0546 C10H7+ 1 127.0542 2.63 + 128.062 C10H8+ 2 128.0621 -0.12 + 129.0698 C10H9+ 2 129.0699 -0.93 + 130.0653 C9H8N+ 3 130.0651 0.98 + 141.07 C11H9+ 2 141.0699 0.54 + 144.0443 C9H6NO+ 1 144.0444 -0.62 + 144.0809 C10H10N+ 3 144.0808 1.12 + 145.0522 C9H7NO+ 2 145.0522 0.14 + 145.0649 C10H9O+ 1 145.0648 0.54 + 146.0601 C9H8NO+ 2 146.06 0.67 + 152.0618 C12H8+ 3 152.0621 -1.66 + 153.0698 C12H9+ 3 153.0699 -0.24 + 154.0654 C11H8N+ 3 154.0651 1.88 + 155.0603 C10H7N2+ 3 155.0604 -0.26 + 156.0809 C11H10N+ 3 156.0808 1.1 + 159.0674 C10H9NO+ 1 159.0679 -2.75 + 165.0703 C13H9+ 3 165.0699 2.71 + 168.0819 C6H16O3S+ 3 168.0815 2.34 + 172.0389 C10H6NO2+ 1 172.0393 -2.4 + 178.0777 C3H15FN2O3S+ 4 178.0782 -2.89 + 179.085 C14H11+ 3 179.0855 -2.84 + 190.0488 C8H10F2NS+ 2 190.0497 -4.36 + 194.0969 C14H12N+ 4 194.0964 2.4 + 237.0633 C6H14F3NO3S+ 4 237.0641 -3.2 + 256.1113 C10H18F2O5+ 4 256.1117 -1.57 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 65.0385 4597907 202 + 66.0462 318090.7 13 + 67.0541 687463.2 30 + 77.0385 3064099.8 134 + 78.0465 1351442.2 59 + 79.0541 3185440.2 140 + 89.0385 8356169 367 + 90.0465 611317.6 26 + 91.0542 22730296 999 + 92.0494 1098196.4 48 + 93.0572 4671051 205 + 94.065 1236806.5 54 + 95.0492 2836015.8 124 + 103.0541 3648121 160 + 104.0491 448581.6 19 + 105.045 690058.4 30 + 105.0699 1199703.4 52 + 106.0651 9154183 402 + 115.0541 9806782 431 + 116.0495 4007482.8 176 + 116.0619 1283870.9 56 + 117.0574 5669086.5 249 + 117.0698 3489798.2 153 + 118.065 2885117.2 126 + 119.0731 1141828.6 50 + 120.0441 416700.5 18 + 120.0806 1133284.8 49 + 127.0546 1183034.9 51 + 128.062 4756920 209 + 129.0698 2904645.5 127 + 130.0653 6178466 271 + 141.07 1836464.4 80 + 144.0443 4089172.8 179 + 144.0809 1425040.6 62 + 145.0522 1185320.5 52 + 145.0649 1269640.1 55 + 146.0601 864281.1 37 + 152.0618 1878897.1 82 + 153.0698 1510867.9 66 + 154.0654 575313.2 25 + 155.0603 749499 32 + 156.0809 2368289.2 104 + 159.0674 1242305.2 54 + 165.0703 2461810.2 108 + 168.0819 386418.8 16 + 172.0389 1953614.4 85 + 178.0777 1161901.2 51 + 179.085 358018.1 15 + 190.0488 2192963.8 96 + 194.0969 344129.7 15 + 237.0633 885897.8 38 + 256.1113 702562.1 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208208.txt b/Eawag/MSBNK-Eawag-EQ01208208.txt new file mode 100644 index 00000000000..986f7bad9a4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208208.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-Eawag-EQ01208208 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-636 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.100 min +MS$FOCUSED_ION: BASE_PEAK 603.2131 +MS$FOCUSED_ION: PRECURSOR_M/Z 603.2135 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-7900000000-7a76502ab578e07d216a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.85 + 66.0464 C5H6+ 1 66.0464 0.26 + 75.0043 C3HF2+ 1 75.0041 3.32 + 75.0228 C6H3+ 1 75.0229 -2.26 + 77.0385 C6H5+ 1 77.0386 -0.9 + 78.0464 C6H6+ 1 78.0464 0.53 + 79.0542 C6H7+ 1 79.0542 -0.79 + 89.0385 C7H5+ 1 89.0386 -0.93 + 90.0341 C6H4N+ 2 90.0338 3.14 + 90.0463 C7H6+ 1 90.0464 -1.3 + 91.0542 C7H7+ 1 91.0542 -0.67 + 92.0494 C6H6N+ 1 92.0495 -1.1 + 93.0572 C6H7N+ 1 93.0573 -0.66 + 95.049 C6H7O+ 1 95.0491 -1.19 + 101.0384 C8H5+ 2 101.0386 -1.95 + 102.0464 C8H6+ 1 102.0464 0.03 + 103.054 C8H7+ 2 103.0542 -1.73 + 105.0444 C6H5N2+ 1 105.0447 -3.43 + 105.0697 C8H9+ 2 105.0699 -1.74 + 106.0651 C7H8N+ 1 106.0651 -0.1 + 115.0541 C9H7+ 2 115.0542 -0.68 + 116.0494 C8H6N+ 1 116.0495 -0.77 + 116.062 C9H8+ 2 116.0621 -0.73 + 117.0573 C8H7N+ 1 117.0573 0.1 + 117.0697 C9H9+ 2 117.0699 -1.75 + 118.0652 C8H8N+ 1 118.0651 0.56 + 119.0724 C8H9N+ 1 119.073 -4.75 + 126.0466 C10H6+ 1 126.0464 1.55 + 127.0543 C10H7+ 1 127.0542 0.71 + 128.0501 C6H7FNO+ 3 128.0506 -4.25 + 128.0618 C10H8+ 2 128.0621 -1.79 + 129.0699 C10H9+ 1 129.0699 0.48 + 130.065 C9H8N+ 2 130.0651 -1.13 + 131.0731 C9H9N+ 3 131.073 0.87 + 132.081 C9H10N+ 3 132.0808 1.56 + 139.0544 C11H7+ 2 139.0542 0.97 + 140.0497 C10H6N+ 3 140.0495 1.32 + 141.0701 C11H9+ 2 141.0699 1.73 + 144.0443 C9H6NO+ 1 144.0444 -0.83 + 145.0647 C10H9O+ 2 145.0648 -0.83 + 152.0619 C12H8+ 3 152.0621 -0.95 + 153.0704 C12H9+ 3 153.0699 3.25 + 155.0602 C10H7N2+ 2 155.0604 -1.15 + 156.0807 C11H10N+ 2 156.0808 -0.66 + 159.0681 C10H9NO+ 2 159.0679 1.56 + 163.0547 C13H7+ 3 163.0542 2.81 + 165.07 C13H9+ 3 165.0699 0.68 + 167.0729 C12H9N+ 3 167.073 -0.19 + 176.0626 C3H13FN2O3S+ 3 176.0625 0.43 + 178.0776 C3H15FN2O3S+ 4 178.0782 -3.06 + 180.0808 C13H10N+ 3 180.0808 0 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 65.0385 9326900 570 + 66.0464 1088580.1 66 + 75.0043 413039.7 25 + 75.0228 383106.4 23 + 77.0385 5724015 349 + 78.0464 1596547.8 97 + 79.0542 2880222.5 176 + 89.0385 12293502 751 + 90.0341 446389.2 27 + 90.0463 1758045.9 107 + 91.0542 16340606 999 + 92.0494 658323.9 40 + 93.0572 2914721.8 178 + 95.049 3969771.2 242 + 101.0384 288963 17 + 102.0464 525575.1 32 + 103.054 3339159 204 + 105.0444 1530520 93 + 105.0697 557700.4 34 + 106.0651 4699401.5 287 + 115.0541 11606605 709 + 116.0494 2518926.8 153 + 116.062 846428.7 51 + 117.0573 5414285.5 331 + 117.0697 799843.9 48 + 118.0652 1526487 93 + 119.0724 324472 19 + 126.0466 729387.6 44 + 127.0543 2166932.8 132 + 128.0501 486030.7 29 + 128.0618 5501033.5 336 + 129.0699 903503.2 55 + 130.065 5257523 321 + 131.0731 825329.5 50 + 132.081 694478.3 42 + 139.0544 1387350.5 84 + 140.0497 581687.6 35 + 141.0701 904825.6 55 + 144.0443 1442127.2 88 + 145.0647 1064966.2 65 + 152.0619 2801597.8 171 + 153.0704 703392.3 43 + 155.0602 963863.2 58 + 156.0807 989163.4 60 + 159.0681 332035.3 20 + 163.0547 291079.8 17 + 165.07 2619103.8 160 + 167.0729 706423.3 43 + 176.0626 746733.6 45 + 178.0776 699815.4 42 + 180.0808 1122429.8 68 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208209.txt b/Eawag/MSBNK-Eawag-EQ01208209.txt new file mode 100644 index 00000000000..1279909a42b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208209.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ01208209 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-636 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.100 min +MS$FOCUSED_ION: BASE_PEAK 603.2131 +MS$FOCUSED_ION: PRECURSOR_M/Z 603.2135 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014r-9700000000-eeda8be1c471b045926a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.5 + 66.0465 C5H6+ 1 66.0464 1.3 + 75.0042 C3HF2+ 1 75.0041 2.2 + 75.0231 C6H3+ 1 75.0229 2.01 + 77.0385 C6H5+ 1 77.0386 -0.9 + 78.0463 C6H6+ 1 78.0464 -1.33 + 79.0541 C6H7+ 1 79.0542 -2.04 + 80.0492 C5H6N+ 1 80.0495 -3.84 + 89.0385 C7H5+ 1 89.0386 -0.33 + 90.0337 C6H4N+ 1 90.0338 -1.19 + 90.0463 C7H6+ 1 90.0464 -0.96 + 91.0542 C7H7+ 1 91.0542 -0.41 + 92.0494 C6H6N+ 1 92.0495 -0.35 + 93.0572 C6H7N+ 1 93.0573 -1.56 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 102.0465 C8H6+ 1 102.0464 1.07 + 103.0543 C8H7+ 1 103.0542 0.86 + 104.0497 C7H6N+ 2 104.0495 2.36 + 105.0449 C6H5N2+ 1 105.0447 1.22 + 106.065 C7H8N+ 1 106.0651 -1.03 + 115.0541 C9H7+ 2 115.0542 -0.81 + 116.0494 C8H6N+ 1 116.0495 -1.03 + 117.0572 C8H7N+ 1 117.0573 -0.69 + 118.0654 C8H8N+ 2 118.0651 2.31 + 126.0465 C10H6+ 1 126.0464 0.71 + 127.054 C10H7+ 2 127.0542 -1.57 + 128.0504 C6H7FNO+ 2 128.0506 -1.99 + 128.062 C10H8+ 2 128.0621 -0.71 + 130.0651 C9H8N+ 2 130.0651 -0.54 + 139.0544 C11H7+ 2 139.0542 1.19 + 140.0493 C10H6N+ 2 140.0495 -1.3 + 141.0699 C11H9+ 2 141.0699 0.44 + 143.0732 C10H9N+ 3 143.073 1.76 + 145.0648 C10H9O+ 2 145.0648 -0.2 + 152.062 C12H8+ 3 152.0621 -0.55 + 153.0703 C12H9+ 3 153.0699 2.66 + 154.0653 C11H8N+ 3 154.0651 1.38 + 155.0608 C10H7N2+ 3 155.0604 2.98 + 163.0538 C13H7+ 2 163.0542 -2.62 + 165.0701 C13H9+ 2 165.0699 1.14 + 167.0729 C12H9N+ 3 167.073 -0.1 + 176.0623 C3H13FN2O3S+ 3 176.0625 -1.39 + 180.0809 C13H10N+ 3 180.0808 0.85 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 65.0385 12609418 881 + 66.0465 1642785.2 114 + 75.0042 695687.9 48 + 75.0231 1637207.2 114 + 77.0385 5824354 407 + 78.0463 1503125.5 105 + 79.0541 1743374 121 + 80.0492 501878.9 35 + 89.0385 14294886 999 + 90.0337 578069.3 40 + 90.0463 2350936.5 164 + 91.0542 13851864 968 + 92.0494 759016.7 53 + 93.0572 2574453 179 + 95.0491 6219315 434 + 102.0465 1813611.5 126 + 103.0543 3255891 227 + 104.0497 336468.1 23 + 105.0449 1376403 96 + 106.065 2586324.8 180 + 115.0541 12150435 849 + 116.0494 1267895.8 88 + 117.0572 3728044.8 260 + 118.0654 815879.6 57 + 126.0465 1092902.5 76 + 127.054 1495607.5 104 + 128.0504 411027.1 28 + 128.062 4476194.5 312 + 130.0651 4489617.5 313 + 139.0544 2312894.8 161 + 140.0493 713921.4 49 + 141.0699 508016.6 35 + 143.0732 797393.6 55 + 145.0648 976862.4 68 + 152.062 3192704.5 223 + 153.0703 455730.1 31 + 154.0653 844822 59 + 155.0608 674997.9 47 + 163.0538 665492.9 46 + 165.0701 2112150.2 147 + 167.0729 615808.1 43 + 176.0623 864688.8 60 + 180.0809 550208.2 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208251.txt b/Eawag/MSBNK-Eawag-EQ01208251.txt new file mode 100644 index 00000000000..d5479c6956f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208251.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01208251 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-634 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.110 min +MS$FOCUSED_ION: BASE_PEAK 601.1987 +MS$FOCUSED_ION: PRECURSOR_M/Z 601.199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0000009000-89c88bd89caffbc3d1ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 601.1987 C31H32F3N2O5S- 1 601.199 -0.36 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 601.1987 292869856 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208252.txt b/Eawag/MSBNK-Eawag-EQ01208252.txt new file mode 100644 index 00000000000..4a061e75b04 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208252.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01208252 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-634 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.110 min +MS$FOCUSED_ION: BASE_PEAK 601.1987 +MS$FOCUSED_ION: PRECURSOR_M/Z 601.199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0001019000-45dd3eec3870bfff9dc6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.017 C6H3F3NO- 2 162.0172 -1.2 + 209.984 C6H3F3NO2S- 4 209.9842 -0.8 + 244.0976 C12H16F2NS- 2 244.0977 -0.59 + 277.0956 C14H15NO5- 4 277.0956 0.22 + 290.0672 C15H9F3N2O- 4 290.0672 -0.25 + 319.1066 C17H14F3N2O- 4 319.1064 0.73 + 332.079 C11H17F3NO5S- 5 332.0785 1.59 + 341.0573 C15H12F3N2O2S- 5 341.0577 -1.16 + 391.2148 C23H31F2NS- 4 391.2151 -0.63 + 493.2471 C30H32F3N2O- 1 493.2472 -0.22 + 537.2367 C31H32F3N2O3- 1 537.2371 -0.56 + 557.209 C30H32F3N2O3S- 1 557.2091 -0.25 + 601.1988 C31H32F3N2O5S- 1 601.199 -0.26 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 162.017 7120504.5 45 + 209.984 4089418.5 26 + 244.0976 396372.3 2 + 277.0956 5632267 36 + 290.0672 1961813.8 12 + 319.1066 7894972.5 50 + 332.079 1035688 6 + 341.0573 10334081 66 + 391.2148 10210078 65 + 493.2471 14487019 93 + 537.2367 26106892 168 + 557.209 7655583 49 + 601.1988 154829920 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208253.txt b/Eawag/MSBNK-Eawag-EQ01208253.txt new file mode 100644 index 00000000000..e2fd6e9d22c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208253.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ01208253 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-634 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.110 min +MS$FOCUSED_ION: BASE_PEAK 601.1987 +MS$FOCUSED_ION: PRECURSOR_M/Z 601.199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01tc-0495000000-cdff72341595fd7bebc3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0135 C4H3O2- 1 83.0139 -3.69 + 144.045 C9H6NO- 1 144.0455 -3.49 + 153.0556 C8H9O3- 3 153.0557 -0.51 + 158.0615 C10H8NO- 3 158.0611 2.41 + 162.0171 C6H3F3NO- 2 162.0172 -0.82 + 172.0767 C11H10NO- 2 172.0768 -0.42 + 173.0846 C11H11NO- 2 173.0846 -0.22 + 174.0922 C11H12NO- 1 174.0924 -1.16 + 186.0563 C11H8NO2- 4 186.0561 1.34 + 200.0712 C12H10NO2- 1 200.0717 -2.44 + 209.9841 C6H3F3NO2S- 4 209.9842 -0.58 + 237.0636 C9H13F2NO2S- 4 237.0641 -2.12 + 263.0808 C8H16F3NO3S- 4 263.0808 -0.08 + 270.0613 C15H8F2N2O- 4 270.061 1.15 + 277.0956 C14H15NO5- 4 277.0956 0.11 + 286.1446 C15H22F2NS- 3 286.1447 -0.31 + 288.0869 C16H11F3N2- 4 288.088 -3.91 + 290.0671 C15H9F3N2O- 4 290.0672 -0.35 + 300.1602 C16H24F2NS- 5 300.1603 -0.42 + 304.1711 C21H22NO- 4 304.1707 1.27 + 319.1063 C17H14F3N2O- 5 319.1064 -0.13 + 332.0782 C11H17F3NO5S- 5 332.0785 -0.98 + 341.0575 C15H12F3N2O2S- 5 341.0577 -0.72 + 391.215 C23H31F2NS- 4 391.2151 -0.24 + 493.2472 C30H32F3N2O- 1 493.2472 -0.03 + 537.2366 C31H32F3N2O3- 1 537.2371 -0.9 + 601.1968 C31H32F3N2O5S- 1 601.199 -3.61 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 83.0135 1311466.8 33 + 144.045 1324014.1 34 + 153.0556 1615391.8 41 + 158.0615 850846.3 21 + 162.0171 28781916 740 + 172.0767 262806.6 6 + 173.0846 1446672.4 37 + 174.0922 785362.2 20 + 186.0563 1679827.9 43 + 200.0712 365692.9 9 + 209.9841 2746084.2 70 + 237.0636 3126775.8 80 + 263.0808 1257632.5 32 + 270.0613 406635 10 + 277.0956 38821060 999 + 286.1446 2645541.5 68 + 288.0869 603815.8 15 + 290.0671 17843152 459 + 300.1602 1207604.4 31 + 304.1711 1797048.5 46 + 319.1063 15362486 395 + 332.0782 3844540 98 + 341.0575 5738669.5 147 + 391.215 13221189 340 + 493.2472 3029935.2 77 + 537.2366 2074585.4 53 + 601.1968 1198718.6 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208254.txt b/Eawag/MSBNK-Eawag-EQ01208254.txt new file mode 100644 index 00000000000..e475080b0d7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208254.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ01208254 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-634 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.110 min +MS$FOCUSED_ION: BASE_PEAK 601.1987 +MS$FOCUSED_ION: PRECURSOR_M/Z 601.199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0920000000-f9cf9e0397ba8b328f04 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0137 C4H3O2- 1 83.0139 -1.3 + 85.0659 C5H9O- 1 85.0659 -0.29 + 118.0663 C8H8N- 1 118.0662 0.69 + 142.0109 C6H2F2NO- 2 142.011 -1.01 + 144.0453 C9H6NO- 1 144.0455 -1.16 + 145.0528 C9H7NO- 1 145.0533 -3.24 + 146.0218 C6H3F3N- 3 146.0223 -3.32 + 153.0558 C8H9O3- 3 153.0557 0.29 + 158.0609 C10H8NO- 1 158.0611 -1.55 + 161.0338 F3H10NO3S- 2 161.0339 -0.63 + 162.017 C6H3F3NO- 2 162.0172 -1.2 + 172.0768 C11H10NO- 2 172.0768 0.02 + 173.0846 C11H11NO- 2 173.0846 -0.14 + 174.0923 C11H12NO- 2 174.0924 -0.73 + 186.0556 C11H8NO2- 1 186.0561 -2.6 + 200.0715 C12H10NO2- 2 200.0717 -0.99 + 213.1149 C14H15NO- 3 213.1159 -4.69 + 215.0589 C7H12F3NOS- 4 215.0597 -3.6 + 217.0777 C15H9N2- 4 217.0771 2.58 + 237.0638 C9H13F2NO2S- 4 237.0641 -1.22 + 237.0854 C6H17F2NO4S- 4 237.0852 0.8 + 244.097 C12H16F2NS- 3 244.0977 -3.03 + 256.0807 C15H10F2N2- 4 256.0818 -3.98 + 257.0893 C12H16FNO2S- 4 257.0891 0.71 + 261.0649 C14H8F3N2- 4 261.0645 1.49 + 275.0804 C9H16F3NO3S- 4 275.0808 -1.61 + 290.0671 C15H9F3N2O- 5 290.0672 -0.56 + 291.1114 C13H19F2NO2S- 4 291.111 1.45 + 300.1601 C16H24F2NS- 4 300.1603 -0.52 + 304.1697 C21H22NO- 3 304.1707 -3.34 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 83.0137 918180.1 29 + 85.0659 965467.8 31 + 118.0663 776644.9 25 + 142.0109 577605.8 18 + 144.0453 11926918 385 + 145.0528 595098.9 19 + 146.0218 449753.9 14 + 153.0558 608544.1 19 + 158.0609 6594323 213 + 161.0338 307500.8 9 + 162.017 30898426 999 + 172.0768 888889.9 28 + 173.0846 1609292.8 52 + 174.0923 926818.7 29 + 186.0556 2658306.5 85 + 200.0715 926720.8 29 + 213.1149 356850 11 + 215.0589 241394.5 7 + 217.0777 2900854.5 93 + 237.0638 1406100.2 45 + 237.0854 1073699.2 34 + 244.097 1816369.1 58 + 256.0807 469114.2 15 + 257.0893 930047 30 + 261.0649 755140.7 24 + 275.0804 653823.2 21 + 290.0671 3284020.5 106 + 291.1114 782120.4 25 + 300.1601 468852.2 15 + 304.1697 765738.9 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208255.txt b/Eawag/MSBNK-Eawag-EQ01208255.txt new file mode 100644 index 00000000000..a729c4a3f0f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208255.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Eawag-EQ01208255 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-634 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.110 min +MS$FOCUSED_ION: BASE_PEAK 601.1987 +MS$FOCUSED_ION: PRECURSOR_M/Z 601.199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dl-0910000000-ee30599cba75e2829b04 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0034 C4HO- 1 65.0033 1.11 + 74.0037 C5N- 1 74.0036 1.16 + 83.0139 C4H3O2- 1 83.0139 0.17 + 85.066 C5H9O- 1 85.0659 1.5 + 115.0001 C5HF2O- 1 115.0001 -0.25 + 116.0504 C8H6N- 1 116.0506 -1.15 + 118.0663 C8H8N- 1 118.0662 0.75 + 121.0207 C6H2FN2- 2 121.0207 -0.12 + 142.0106 C6H2F2NO- 2 142.011 -2.51 + 142.0664 C10H8N- 3 142.0662 0.98 + 144.0454 C9H6NO- 1 144.0455 -0.63 + 145.0532 C9H7NO- 1 145.0533 -1.03 + 146.0224 C6H3F3N- 4 146.0223 0.96 + 157.0531 C10H7NO- 1 157.0533 -1.39 + 158.061 C10H8NO- 2 158.0611 -0.58 + 162.0171 C6H3F3NO- 2 162.0172 -0.92 + 172.0772 C5H16O4S- 3 172.0775 -1.69 + 174.0926 C11H12NO- 2 174.0924 0.94 + 186.0561 C11H8NO2- 3 186.0561 0.35 + 190.0666 C14H8N- 4 190.0662 1.99 + 200.071 C12H10NO2- 1 200.0717 -3.59 + 213.1163 C14H15NO- 3 213.1159 1.9 + 215.0598 C7H12F3NOS- 3 215.0597 0.37 + 217.0777 C15H9N2- 4 217.0771 2.65 + 232.0769 C16H10NO- 3 232.0768 0.66 + 237.0862 C6H17F2NO4S- 4 237.0852 4.21 + 244.0971 C12H16F2NS- 3 244.0977 -2.53 + 256.0826 C15H10F2N2- 4 256.0818 3.41 + 257.0886 C12H16FNO2S- 4 257.0891 -1.9 + 261.0639 C14H8F3N2- 4 261.0645 -2.48 + 263.0815 C8H16F3NO3S- 2 263.0808 2.47 + 270.0608 C15H8F2N2O- 5 270.061 -0.66 + 283.1336 C16H21F2S- 4 283.1338 -0.53 + 289.06 C9H14F3NO4S- 3 289.0601 -0.49 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 65.0034 226540.8 8 + 74.0037 724550.1 27 + 83.0139 370581.3 14 + 85.066 773137.6 29 + 115.0001 615289.2 23 + 116.0504 1818765.8 70 + 118.0663 1115171.9 43 + 121.0207 508685.2 19 + 142.0106 2017412.1 77 + 142.0664 974590.3 37 + 144.0454 17493696 675 + 145.0532 696533.4 26 + 146.0224 640399.6 24 + 157.0531 411382.2 15 + 158.061 7026797.5 271 + 162.0171 25865284 999 + 172.0772 953727.4 36 + 174.0926 645917.2 24 + 186.0561 994987 38 + 190.0666 396097.1 15 + 200.071 409063.5 15 + 213.1163 224540.9 8 + 215.0598 712955.6 27 + 217.0777 1869152.4 72 + 232.0769 291529.1 11 + 237.0862 1408034.9 54 + 244.0971 338199.4 13 + 256.0826 445096.6 17 + 257.0886 320943.4 12 + 261.0639 1718807.6 66 + 263.0815 1264187.2 48 + 270.0608 444943.7 17 + 283.1336 242874.9 9 + 289.06 605547.4 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208256.txt b/Eawag/MSBNK-Eawag-EQ01208256.txt new file mode 100644 index 00000000000..ca48cb4f175 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208256.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ01208256 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-634 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.110 min +MS$FOCUSED_ION: BASE_PEAK 601.1987 +MS$FOCUSED_ION: PRECURSOR_M/Z 601.199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ox-0900000000-9b94de4a8088fba202e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0034 C4HO- 1 65.0033 1.58 + 66.999 C4F- 1 66.999 1.25 + 74.0034 C5N- 1 74.0036 -2.35 + 85.0659 C5H9O- 1 85.0659 -0.38 + 94.994 C5FO- 1 94.9939 1.27 + 114.9999 C5HF2O- 1 115.0001 -1.64 + 116.0504 C8H6N- 1 116.0506 -1.21 + 118.0659 C8H8N- 1 118.0662 -3.06 + 121.0207 C6H2FN2- 2 121.0207 -0.69 + 122.0047 C3H6O3S- 2 122.0043 3.57 + 126.0163 C6H2F2N- 2 126.0161 1.45 + 140.0154 C6H3FNO2- 3 140.0153 0.71 + 142.0107 C6H2F2NO- 2 142.011 -1.87 + 142.0664 C10H8N- 3 142.0662 1.09 + 144.0454 C9H6NO- 1 144.0455 -0.95 + 146.0229 C6H3F3N- 2 146.0223 3.99 + 157.0534 C10H7NO- 2 157.0533 0.65 + 158.061 C10H8NO- 1 158.0611 -1.07 + 162.017 C6H3F3NO- 2 162.0172 -1.1 + 172.0776 C5H16O4S- 3 172.0775 0.44 + 186.056 C11H8NO2- 2 186.0561 -0.22 + 190.0662 C14H8N- 3 190.0662 -0.09 + 217.0778 C15H9N2- 3 217.0771 3.35 + 237.0841 C6H17F2NO4S- 5 237.0852 -4.48 + 261.0638 C14H8F3N2- 4 261.0645 -2.83 + 263.0813 C8H16F3NO3S- 2 263.0808 1.54 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 65.0034 597913.2 30 + 66.999 204274.3 10 + 74.0034 1141792.4 58 + 85.0659 508269.8 25 + 94.994 449248.1 22 + 114.9999 2142766.8 109 + 116.0504 5637388.5 287 + 118.0659 1330808.4 67 + 121.0207 467652.4 23 + 122.0047 443471.4 22 + 126.0163 569650.5 29 + 140.0154 515732.3 26 + 142.0107 4995631.5 254 + 142.0664 614505.8 31 + 144.0454 18871064 962 + 146.0229 435404.2 22 + 157.0534 946615.8 48 + 158.061 4182449 213 + 162.017 19580474 999 + 172.0776 625934.8 31 + 186.056 793201.2 40 + 190.0662 387250.5 19 + 217.0778 743382.9 37 + 237.0841 617938.8 31 + 261.0638 2052243.2 104 + 263.0813 441649.3 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208257.txt b/Eawag/MSBNK-Eawag-EQ01208257.txt new file mode 100644 index 00000000000..12855b39e36 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208257.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01208257 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-634 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.110 min +MS$FOCUSED_ION: BASE_PEAK 601.1987 +MS$FOCUSED_ION: PRECURSOR_M/Z 601.199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0296-2900000000-e2e0643d197425cfbc4b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0033 C4HO- 1 65.0033 0.52 + 66.9989 C4F- 1 66.999 -1.26 + 68.9958 CF3- 1 68.9958 0.31 + 74.0036 C5N- 1 74.0036 0.02 + 76.0191 C5H2N- 1 76.0193 -1.76 + 94.9936 C5FO- 1 94.9939 -2.42 + 114.9999 C5HF2O- 1 115.0001 -1.31 + 116.0504 C8H6N- 1 116.0506 -1.34 + 118.0662 C8H8N- 1 118.0662 -0.54 + 122.004 C3H6O3S- 2 122.0043 -2.49 + 126.0161 C6H2F2N- 2 126.0161 0.3 + 140.0154 C6H3FNO2- 3 140.0153 0.5 + 142.011 C6H2F2NO- 2 142.011 -0.15 + 144.0454 C9H6NO- 1 144.0455 -0.42 + 157.0532 C10H7NO- 1 157.0533 -0.9 + 158.0614 C10H8NO- 2 158.0611 1.44 + 162.0172 C6H3F3NO- 3 162.0172 -0.26 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 65.0033 484964.8 55 + 66.9989 1327935.9 153 + 68.9958 659920.4 76 + 74.0036 3620642.2 417 + 76.0191 435251.6 50 + 94.9936 1616059.6 186 + 114.9999 3550994 409 + 116.0504 8665572 999 + 118.0662 501211.5 57 + 122.004 1132087.6 130 + 126.0161 300322.4 34 + 140.0154 280220.9 32 + 142.011 3436989 396 + 144.0454 5826504 671 + 157.0532 1050043 121 + 158.0614 595461.9 68 + 162.0172 3177109.5 366 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208258.txt b/Eawag/MSBNK-Eawag-EQ01208258.txt new file mode 100644 index 00000000000..4d55bdc3789 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208258.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01208258 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-634 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.110 min +MS$FOCUSED_ION: BASE_PEAK 601.1987 +MS$FOCUSED_ION: PRECURSOR_M/Z 601.199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9500000000-c742fbb98a9c497f7d13 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0033 C4HO- 1 65.0033 0.4 + 66.9989 C4F- 1 66.999 -1.14 + 68.9959 CF3- 1 68.9958 1.64 + 74.0036 C5N- 1 74.0036 -0.49 + 76.0193 C5H2N- 1 76.0193 0.55 + 78.9988 C5F- 1 78.999 -1.41 + 86.0036 C6N- 1 86.0036 -0.61 + 89.0398 C7H5- 1 89.0397 1.03 + 94.9937 C5FO- 1 94.9939 -1.7 + 115.0001 C5HF2O- 1 115.0001 0.21 + 116.0504 C8H6N- 1 116.0506 -1.15 + 122.0045 C3H6O3S- 2 122.0043 1.89 + 142.0116 C6H2F2NO- 3 142.011 4.04 + 144.0454 C9H6NO- 1 144.0455 -0.85 + 157.0534 C10H7NO- 2 157.0533 0.46 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 65.0033 283394.2 76 + 66.9989 3317414 892 + 68.9959 832877.9 224 + 74.0036 3712455.8 999 + 76.0193 579694.3 155 + 78.9988 249244.1 67 + 86.0036 433167.2 116 + 89.0398 531445.9 143 + 94.9937 1770612.5 476 + 115.0001 1860735.1 500 + 116.0504 3169082 852 + 122.0045 496203 133 + 142.0116 541377.9 145 + 144.0454 692196.8 186 + 157.0534 358078.8 96 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208259.txt b/Eawag/MSBNK-Eawag-EQ01208259.txt new file mode 100644 index 00000000000..dbbce949a79 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208259.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01208259 +RECORD_TITLE: Tipranavir; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12082 +CH$NAME: Tipranavir +CH$NAME: 2-Pyridinesulfonamide, N-(3-(1-(5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)- +CH$NAME: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33F3N2O5S +CH$EXACT_MASS: 602.206227816 +CH$SMILES: CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 +CH$LINK: PUBCHEM CID:54684452 +CH$LINK: INCHIKEY SUJUHGSWHZTSEU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 63-634 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.110 min +MS$FOCUSED_ION: BASE_PEAK 601.1987 +MS$FOCUSED_ION: PRECURSOR_M/Z 601.199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01b9-9000000000-1664f3542545e3001fa2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.57 + 65.0034 C4HO- 1 65.0033 0.99 + 66.9989 C4F- 1 66.999 -0.91 + 68.9958 CF3- 1 68.9958 0.76 + 74.0035 C5N- 1 74.0036 -1.21 + 76.0194 C5H2N- 1 76.0193 2.06 + 78.9993 C5F- 1 78.999 4.39 + 86.0036 C6N- 1 86.0036 -0.7 + 89.0398 C7H5- 1 89.0397 0.86 + 94.9935 C5FO- 1 94.9939 -4.19 + 115.0001 C5HF2O- 1 115.0001 -0.05 + 116.0509 C8H6N- 2 116.0506 2.93 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 63.9625 218161.2 59 + 65.0034 216580.8 59 + 66.9989 3639270.5 999 + 68.9958 866613 237 + 74.0035 2982523.8 818 + 76.0194 487853.3 133 + 78.9993 526369.1 144 + 86.0036 410684 112 + 89.0398 464192.7 127 + 94.9935 903056.1 247 + 115.0001 341178.2 93 + 116.0509 714383.9 196 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208401.txt b/Eawag/MSBNK-Eawag-EQ01208401.txt new file mode 100644 index 00000000000..88ed6e540f6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208401.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01208401 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-601 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.095 min +MS$FOCUSED_ION: BASE_PEAK 568.3201 +MS$FOCUSED_ION: PRECURSOR_M/Z 568.3204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000090000-ffffcc12176017fb43ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 330.1167 C18H20NO3S+ 2 330.1158 2.52 + 467.2363 C27H35N2O3S+ 1 467.2363 0.13 + 568.3207 C32H46N3O4S+ 1 568.3204 0.68 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 330.1167 4593558.5 7 + 467.2363 3601000 5 + 568.3207 628308352 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208402.txt b/Eawag/MSBNK-Eawag-EQ01208402.txt new file mode 100644 index 00000000000..1d301fd802c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208402.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01208402 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-601 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.095 min +MS$FOCUSED_ION: BASE_PEAK 568.3201 +MS$FOCUSED_ION: PRECURSOR_M/Z 568.3204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-0009840000-9253422fd6a31cf23799 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0439 C8H7O2+ 2 135.0441 -1.05 + 138.1275 C9H16N+ 2 138.1277 -1.54 + 312.1061 C18H18NO2S+ 1 312.1053 2.63 + 330.116 C18H20NO3S+ 2 330.1158 0.39 + 399.2468 C24H35N2OS+ 1 399.2465 0.81 + 467.2363 C27H35N2O3S+ 1 467.2363 0 + 568.3206 C32H46N3O4S+ 1 568.3204 0.36 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 135.0439 7241949.5 33 + 138.1275 3130974.5 14 + 312.1061 2405982.8 11 + 330.116 212659984 985 + 399.2468 8428522 39 + 467.2363 215549872 999 + 568.3206 122716040 568 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208403.txt b/Eawag/MSBNK-Eawag-EQ01208403.txt new file mode 100644 index 00000000000..f30f5fbd48f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208403.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01208403 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-601 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.095 min +MS$FOCUSED_ION: BASE_PEAK 568.3201 +MS$FOCUSED_ION: PRECURSOR_M/Z 568.3204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001r-0709100000-c06631525ac848760c3c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0335 C4H5O+ 1 69.0335 0.22 + 107.0488 C7H7O+ 1 107.0491 -2.88 + 109.0645 C7H9O+ 1 109.0648 -2.24 + 123.0263 C7H7S+ 1 123.0263 0.39 + 135.044 C8H7O2+ 2 135.0441 -0.15 + 138.1278 C9H16N+ 2 138.1277 0.34 + 149.042 C9H9S+ 1 149.0419 0.32 + 150.1278 C10H16N+ 2 150.1277 0.77 + 151.0576 C9H11S+ 1 151.0576 0.25 + 152.0704 C8H10NO2+ 2 152.0706 -1.21 + 152.1433 C10H18N+ 3 152.1434 -0.42 + 161.0421 C10H9S+ 1 161.0419 1.02 + 179.0526 C10H11OS+ 1 179.0525 0.54 + 197.0627 C10H13O2S+ 2 197.0631 -2.08 + 202.0865 C12H12NO2+ 2 202.0863 0.99 + 312.1054 C18H18NO2S+ 1 312.1053 0.38 + 330.116 C18H20NO3S+ 2 330.1158 0.48 + 399.2468 C24H35N2OS+ 1 399.2465 0.96 + 467.2363 C27H35N2O3S+ 1 467.2363 0.06 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 69.0335 1421011.1 5 + 107.0488 1084346.5 3 + 109.0645 1261565.5 4 + 123.0263 16161647 57 + 135.044 167276672 598 + 138.1278 16048439 57 + 149.042 2065522 7 + 150.1278 1329337.4 4 + 151.0576 1613269.5 5 + 152.0704 7347321.5 26 + 152.1433 5637604 20 + 161.0421 5437577.5 19 + 179.0526 6840827 24 + 197.0627 3249019.8 11 + 202.0865 8784559 31 + 312.1054 9755203 34 + 330.116 279182688 999 + 399.2468 1594568.2 5 + 467.2363 47308368 169 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208404.txt b/Eawag/MSBNK-Eawag-EQ01208404.txt new file mode 100644 index 00000000000..cd66111c9cc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208404.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ01208404 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-601 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.095 min +MS$FOCUSED_ION: BASE_PEAK 568.3201 +MS$FOCUSED_ION: PRECURSOR_M/Z 568.3204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-861911c294b28ba2be0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0496 C4H6N+ 1 68.0495 1.54 + 69.0335 C4H5O+ 1 69.0335 0.33 + 79.0541 C6H7+ 1 79.0542 -1.08 + 91.0542 C7H7+ 1 91.0542 -0.58 + 95.0491 C6H7O+ 1 95.0491 -0.39 + 107.0492 C7H7O+ 1 107.0491 0.26 + 109.0105 C6H5S+ 1 109.0106 -0.93 + 109.065 C7H9O+ 1 109.0648 1.61 + 121.0645 C8H9O+ 2 121.0648 -2.08 + 123.0264 C7H7S+ 1 123.0263 0.57 + 125.0598 C7H9O2+ 1 125.0597 0.61 + 128.0622 C10H8+ 1 128.0621 1.07 + 134.0603 C8H8NO+ 2 134.06 1.85 + 135.0441 C8H7O2+ 2 135.0441 0.08 + 137.0422 C8H9S+ 1 137.0419 1.64 + 138.1278 C9H16N+ 2 138.1277 0.45 + 149.0423 C9H9S+ 1 149.0419 2.26 + 150.1276 C10H16N+ 2 150.1277 -0.96 + 151.0211 C8H7OS+ 1 151.0212 -0.71 + 151.0581 C9H11S+ 2 151.0576 3.07 + 152.0705 C8H10NO2+ 2 152.0706 -0.41 + 152.1435 C10H18N+ 2 152.1434 1.09 + 161.0419 C10H9S+ 1 161.0419 -0.21 + 164.1442 C5H24O3S+ 1 164.1441 1.04 + 166.1223 C2H20N3O3S+ 2 166.122 1.85 + 174.0913 C11H12NO+ 3 174.0913 -0.02 + 179.0527 C10H11OS+ 1 179.0525 1.13 + 190.1592 C7H26O3S+ 3 190.1597 -2.85 + 202.0863 C12H12NO2+ 2 202.0863 0.24 + 312.1065 C18H18NO2S+ 1 312.1053 3.8 + 330.1161 C18H20NO3S+ 2 330.1158 0.76 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 68.0496 958616.4 2 + 69.0335 4705160 12 + 79.0541 6785487 18 + 91.0542 1225400.9 3 + 95.0491 1647654.8 4 + 107.0492 12875508 35 + 109.0105 1784325.1 4 + 109.065 5784281 15 + 121.0645 997375 2 + 123.0264 43177980 118 + 125.0598 4901898 13 + 128.0622 3381552.5 9 + 134.0603 8921700 24 + 135.0441 363246752 999 + 137.0422 1686529.4 4 + 138.1278 16646469 45 + 149.0423 2594120.5 7 + 150.1276 2138371.8 5 + 151.0211 1942598.4 5 + 151.0581 1700580 4 + 152.0705 5631798 15 + 152.1435 3811662.5 10 + 161.0419 9475259 26 + 164.1442 625066.8 1 + 166.1223 1807548.5 4 + 174.0913 3094058.5 8 + 179.0527 6916022 19 + 190.1592 10121495 27 + 202.0863 6554693.5 18 + 312.1065 3361040 9 + 330.1161 41274780 113 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208405.txt b/Eawag/MSBNK-Eawag-EQ01208405.txt new file mode 100644 index 00000000000..fe952775bef --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208405.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Eawag-EQ01208405 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-601 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.095 min +MS$FOCUSED_ION: BASE_PEAK 568.3201 +MS$FOCUSED_ION: PRECURSOR_M/Z 568.3204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-1900000000-9eaebdae584ab9dd64d9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0333 C4H5O+ 1 69.0335 -3.32 + 77.0385 C6H5+ 1 77.0386 -0.51 + 79.0542 C6H7+ 1 79.0542 -0.5 + 91.0543 C7H7+ 1 91.0542 1.26 + 95.049 C6H7O+ 1 95.0491 -1.35 + 105.0447 C6H5N2+ 1 105.0447 -0.23 + 107.0491 C7H7O+ 1 107.0491 -0.31 + 108.0807 C7H10N+ 1 108.0808 -0.49 + 109.0107 C6H5S+ 1 109.0106 0.82 + 109.0646 C7H9O+ 1 109.0648 -1.68 + 117.0697 C9H9+ 2 117.0699 -1.1 + 121.0646 C8H9O+ 2 121.0648 -1.95 + 123.0263 C7H7S+ 1 123.0263 0.08 + 125.0598 C7H9O2+ 1 125.0597 0.37 + 128.0621 C10H8+ 1 128.0621 0 + 134.0601 C8H8NO+ 1 134.06 0.14 + 135.044 C8H7O2+ 2 135.0441 -0.48 + 137.0417 C8H9S+ 1 137.0419 -2.15 + 138.1277 C9H16N+ 3 138.1277 0.01 + 148.0756 C9H10NO+ 2 148.0757 -0.54 + 150.1273 C10H16N+ 2 150.1277 -2.89 + 151.0212 C8H7OS+ 1 151.0212 -0.3 + 152.1434 C10H18N+ 3 152.1434 -0.12 + 161.0421 C10H9S+ 1 161.0419 0.64 + 174.0915 C11H12NO+ 3 174.0913 0.77 + 179.0525 C10H11OS+ 1 179.0525 -0.06 + 188.1433 C5H22N3O2S+ 3 188.1427 2.93 + 190.159 C7H26O3S+ 3 190.1597 -3.97 + 202.0867 C12H12NO2+ 1 202.0863 2.35 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 69.0333 5165349.5 19 + 77.0385 7361104.5 28 + 79.0542 33993680 130 + 91.0543 3684460 14 + 95.049 7242285.5 27 + 105.0447 1355836.4 5 + 107.0491 44287164 169 + 108.0807 1808395.6 6 + 109.0107 3771895.5 14 + 109.0646 5601391.5 21 + 117.0697 1052850.5 4 + 121.0646 2570223.8 9 + 123.0263 36278892 139 + 125.0598 14388191 55 + 128.0621 4816000 18 + 134.0601 13523165 51 + 135.044 260566512 999 + 137.0417 665080.2 2 + 138.1277 10096585 38 + 148.0756 1076844.2 4 + 150.1273 1495581.4 5 + 151.0212 855762.3 3 + 152.1434 1534089.5 5 + 161.0421 3819806.5 14 + 174.0915 2516984 9 + 179.0525 1677309.4 6 + 188.1433 1203664.8 4 + 190.159 9209651 35 + 202.0867 1614098 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208406.txt b/Eawag/MSBNK-Eawag-EQ01208406.txt new file mode 100644 index 00000000000..38973adda60 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208406.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ01208406 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-601 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.095 min +MS$FOCUSED_ION: BASE_PEAK 568.3201 +MS$FOCUSED_ION: PRECURSOR_M/Z 568.3204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0550-3900000000-90381deb7015229fee79 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 -0.7 + 69.0336 C4H5O+ 1 69.0335 1.76 + 77.0386 C6H5+ 1 77.0386 -0.31 + 79.0542 C6H7+ 1 79.0542 -0.3 + 91.0542 C7H7+ 1 91.0542 -0.33 + 94.065 C6H8N+ 1 94.0651 -0.95 + 95.0491 C6H7O+ 1 95.0491 0.02 + 105.0445 C6H5N2+ 1 105.0447 -2.12 + 106.0651 C7H8N+ 1 106.0651 -0.67 + 107.0491 C7H7O+ 1 107.0491 -0.03 + 108.0809 C7H10N+ 1 108.0808 0.78 + 109.0106 C6H5S+ 1 109.0106 -0.65 + 109.065 C7H9O+ 1 109.0648 1.61 + 109.1014 C8H13+ 1 109.1012 2.3 + 115.0543 C9H7+ 1 115.0542 0.91 + 117.0699 C9H9+ 1 117.0699 0.2 + 121.065 C8H9O+ 1 121.0648 1.77 + 123.0263 C7H7S+ 1 123.0263 0.2 + 123.0437 C7H7O2+ 1 123.0441 -2.69 + 125.0597 C7H9O2+ 1 125.0597 0 + 128.0621 C10H8+ 1 128.0621 0.6 + 133.0522 C8H7NO+ 2 133.0522 -0.21 + 134.06 C8H8NO+ 2 134.06 -0.08 + 135.0265 C8H7S+ 1 135.0263 1.53 + 135.044 C8H7O2+ 2 135.0441 -0.15 + 135.0552 C7H7N2O+ 1 135.0553 -0.62 + 138.1279 C9H16N+ 2 138.1277 1.44 + 150.1278 C10H16N+ 3 150.1277 0.46 + 161.0419 C10H9S+ 1 161.0419 -0.12 + 174.0913 C11H12NO+ 3 174.0913 -0.02 + 188.1436 C5H22N3O2S+ 3 188.1427 4.71 + 202.087 C12H12NO2+ 1 202.0863 3.63 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 67.0542 1800659.2 11 + 69.0336 3079842.8 20 + 77.0386 24279168 159 + 79.0542 92442568 606 + 91.0542 10225732 67 + 94.065 943167.4 6 + 95.0491 21111158 138 + 105.0445 6989450.5 45 + 106.0651 1382655.4 9 + 107.0491 81769120 536 + 108.0809 3297322 21 + 109.0106 7023226.5 46 + 109.065 3421967 22 + 109.1014 857088 5 + 115.0543 1060970.1 6 + 117.0699 1394700.9 9 + 121.065 3556705 23 + 123.0263 22060076 144 + 123.0437 11656827 76 + 125.0597 21130980 138 + 128.0621 6324285.5 41 + 133.0522 2172244.8 14 + 134.06 11498098 75 + 135.0265 8189916.5 53 + 135.044 152383584 999 + 135.0552 10941714 71 + 138.1279 6049828.5 39 + 150.1278 882090.5 5 + 161.0419 1431342.8 9 + 174.0913 1616719.1 10 + 188.1436 1487732.6 9 + 202.087 751115.4 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208407.txt b/Eawag/MSBNK-Eawag-EQ01208407.txt new file mode 100644 index 00000000000..ca7a77bcd9c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208407.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ01208407 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-601 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.095 min +MS$FOCUSED_ION: BASE_PEAK 568.3201 +MS$FOCUSED_ION: PRECURSOR_M/Z 568.3204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9300000000-37c99d278885a8b7a2bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.79 + 67.0542 C5H7+ 1 67.0542 -0.36 + 69.0334 C4H5O+ 1 69.0335 -0.67 + 77.0386 C6H5+ 1 77.0386 -0.11 + 78.0462 C6H6+ 1 78.0464 -2.21 + 79.0542 C6H7+ 1 79.0542 -0.21 + 80.0495 C5H6N+ 1 80.0495 -0.22 + 81.0335 C5H5O+ 1 81.0335 0.55 + 81.0699 C6H9+ 1 81.0699 0.82 + 91.0542 C7H7+ 1 91.0542 -0.16 + 94.0414 C6H6O+ 1 94.0413 0.81 + 94.0651 C6H8N+ 1 94.0651 -0.63 + 95.0491 C6H7O+ 1 95.0491 -0.14 + 103.0541 C8H7+ 1 103.0542 -1.29 + 105.0447 C6H5N2+ 1 105.0447 -0.09 + 106.0651 C7H8N+ 1 106.0651 -0.31 + 107.0492 C7H7O+ 1 107.0491 0.18 + 108.0808 C7H10N+ 1 108.0808 -0.07 + 109.0109 C6H5S+ 1 109.0106 2.15 + 109.0647 C7H9O+ 1 109.0648 -0.77 + 115.0544 C9H7+ 1 115.0542 1.51 + 117.0697 C9H9+ 2 117.0699 -1.56 + 121.0646 C8H9O+ 2 121.0648 -1.19 + 123.0266 C7H7S+ 1 123.0263 2.8 + 123.0441 C7H7O2+ 1 123.0441 0.22 + 125.0598 C7H9O2+ 1 125.0597 0.98 + 128.0621 C10H8+ 1 128.0621 0.36 + 133.052 C8H7NO+ 2 133.0522 -1.36 + 134.0602 C8H8NO+ 2 134.06 1.05 + 135.0265 C8H7S+ 1 135.0263 1.64 + 135.0441 C8H7O2+ 1 135.0441 0.42 + 135.0555 C7H7N2O+ 2 135.0553 1.75 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 65.0385 2931273.5 33 + 67.0542 2215102 25 + 69.0334 1251573.9 14 + 77.0386 68793728 778 + 78.0462 1243210.8 14 + 79.0542 88304544 999 + 80.0495 2113123 23 + 81.0335 1638119.8 18 + 81.0699 1612926.8 18 + 91.0542 13029682 147 + 94.0414 2394943.8 27 + 94.0651 1629160 18 + 95.0491 57741604 653 + 103.0541 1257417.6 14 + 105.0447 17132844 193 + 106.0651 1630724.2 18 + 107.0492 37547596 424 + 108.0808 1953301.2 22 + 109.0109 4620787 52 + 109.0647 1003092.1 11 + 115.0544 1826662.6 20 + 117.0697 845319.5 9 + 121.0646 1356229.6 15 + 123.0266 2633042.8 29 + 123.0441 2459695 27 + 125.0598 3381702 38 + 128.0621 3871837.5 43 + 133.052 1949053.1 22 + 134.0602 2951506.2 33 + 135.0265 1671786.9 18 + 135.0441 13732289 155 + 135.0555 1629568.5 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208408.txt b/Eawag/MSBNK-Eawag-EQ01208408.txt new file mode 100644 index 00000000000..752890e722a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208408.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ01208408 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-601 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.095 min +MS$FOCUSED_ION: BASE_PEAK 568.3201 +MS$FOCUSED_ION: PRECURSOR_M/Z 568.3204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004j-9100000000-edda5154c6ce944f4b44 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.5 + 67.0543 C5H7+ 1 67.0542 1.8 + 68.9795 C3HS+ 1 68.9793 1.51 + 77.0386 C6H5+ 1 77.0386 -0.01 + 78.0462 C6H6+ 1 78.0464 -2.9 + 79.0542 C6H7+ 1 79.0542 -0.11 + 80.0493 C5H6N+ 1 80.0495 -2.41 + 81.0336 C5H5O+ 1 81.0335 1.31 + 89.0386 C7H5+ 1 89.0386 -0.07 + 91.0542 C7H7+ 1 91.0542 -0.08 + 94.041 C6H6O+ 1 94.0413 -3.08 + 94.0651 C6H8N+ 1 94.0651 -0.14 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 103.0545 C8H7+ 1 103.0542 2.78 + 105.0447 C6H5N2+ 1 105.0447 -0.02 + 106.0654 C7H8N+ 2 106.0651 2.42 + 107.0492 C7H7O+ 1 107.0491 0.18 + 109.011 C6H5S+ 1 109.0106 3.55 + 115.0544 C9H7+ 1 115.0542 1.11 + 117.0574 C2H13O3S+ 2 117.058 -4.7 + 121.0651 C8H9O+ 1 121.0648 2.15 + 128.0624 C10H8+ 1 128.0621 2.86 + 133.0524 C8H7NO+ 2 133.0522 1.17 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 65.0385 6612377 66 + 67.0543 2897427.8 28 + 68.9795 584035 5 + 77.0386 99881368 999 + 78.0462 2607638.8 26 + 79.0542 47582492 475 + 80.0493 1201079.5 12 + 81.0336 1723754.8 17 + 89.0386 1662015.6 16 + 91.0542 13711535 137 + 94.041 3685699.2 36 + 94.0651 2162712.2 21 + 95.0491 84609904 846 + 103.0545 1053251.9 10 + 105.0447 23327992 233 + 106.0654 1303379.5 13 + 107.0492 10457248 104 + 109.011 2490527.5 24 + 115.0544 1864103.1 18 + 117.0574 1261195.5 12 + 121.0651 648443.1 6 + 128.0624 2748780 27 + 133.0524 1278963.1 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208409.txt b/Eawag/MSBNK-Eawag-EQ01208409.txt new file mode 100644 index 00000000000..d7f11bca9ab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208409.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01208409 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-601 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.095 min +MS$FOCUSED_ION: BASE_PEAK 568.3201 +MS$FOCUSED_ION: PRECURSOR_M/Z 568.3204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004j-9100000000-998c49409a31ec4c32bd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.67 + 66.0463 C5H6+ 1 66.0464 -2.28 + 67.0544 C5H7+ 1 67.0542 2.59 + 68.9793 C3HS+ 1 68.9793 -1.25 + 77.0386 C6H5+ 1 77.0386 -0.11 + 78.0464 C6H6+ 1 78.0464 0.04 + 79.0542 C6H7+ 1 79.0542 -0.69 + 80.0494 C5H6N+ 1 80.0495 -0.89 + 81.0335 C5H5O+ 1 81.0335 -0.01 + 81.0695 C6H9+ 1 81.0699 -4.26 + 89.0385 C7H5+ 1 89.0386 -0.67 + 91.0543 C7H7+ 1 91.0542 0.34 + 94.0412 C6H6O+ 1 94.0413 -0.89 + 94.0651 C6H8N+ 1 94.0651 -0.55 + 95.0491 C6H7O+ 1 95.0491 -0.14 + 102.0466 C8H6+ 1 102.0464 1.97 + 105.0447 C6H5N2+ 1 105.0447 -0.09 + 107.0492 C7H7O+ 1 107.0491 0.26 + 109.0106 C6H5S+ 1 109.0106 -0.58 + 109.0646 C7H9O+ 1 109.0648 -1.4 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 65.0386 8319028 120 + 66.0463 646979.6 9 + 67.0544 1557946.9 22 + 68.9793 1243280.2 18 + 77.0386 68902552 999 + 78.0464 3786889.2 54 + 79.0542 11910325 172 + 80.0494 799473.3 11 + 81.0335 1813329.1 26 + 81.0695 593343.7 8 + 89.0385 2786084.8 40 + 91.0543 7902167.5 114 + 94.0412 4899446.5 71 + 94.0651 1172900.9 17 + 95.0491 68800704 997 + 102.0466 816620.1 11 + 105.0447 17778796 257 + 107.0492 1775677.1 25 + 109.0106 746719.1 10 + 109.0646 711508.2 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208451.txt b/Eawag/MSBNK-Eawag-EQ01208451.txt new file mode 100644 index 00000000000..b869b459afe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208451.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01208451 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-599 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.105 min +MS$FOCUSED_ION: BASE_PEAK 612.3115 +MS$FOCUSED_ION: PRECURSOR_M/Z 566.3058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0200290000-060b384a4308cabd33d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0117 C6H5S- 1 109.0117 -0.1 + 150.056 C8H8NO2- 2 150.0561 -0.52 + 176.0718 C10H10NO2- 2 176.0717 0.5 + 456.287 C26H38N3O4- 2 456.2868 0.58 + 566.3061 C32H44N3O4S- 1 566.3058 0.51 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 109.0117 4152436 234 + 150.056 656196.9 37 + 176.0718 116481.8 6 + 456.287 4561415.5 257 + 566.3061 17703500 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208452.txt b/Eawag/MSBNK-Eawag-EQ01208452.txt new file mode 100644 index 00000000000..c6027b874d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208452.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01208452 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-599 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.105 min +MS$FOCUSED_ION: BASE_PEAK 612.3115 +MS$FOCUSED_ION: PRECURSOR_M/Z 566.3058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900200000-151457783345a13a8154 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0117 C6H5S- 1 109.0117 -0.31 + 150.056 C8H8NO2- 2 150.0561 -0.52 + 160.0408 C9H6NO2- 1 160.0404 2.67 + 174.0561 C10H8NO2- 2 174.0561 0.11 + 176.0717 C10H10NO2- 2 176.0717 -0.28 + 188.0719 C11H10NO2- 2 188.0717 1.27 + 192.0665 C10H10NO3- 1 192.0666 -0.63 + 200.0714 C12H10NO2- 2 200.0717 -1.45 + 218.0826 C12H12NO3- 1 218.0823 1.57 + 251.2122 C15H27N2O- 1 251.2129 -2.83 + 263.2128 C16H27N2O- 2 263.2129 -0.39 + 279.2078 C16H27N2O2- 1 279.2078 0.17 + 305.2234 C18H29N2O2- 1 305.2235 -0.33 + 339.2078 C21H27N2O2- 1 339.2078 -0.12 + 438.2764 C26H36N3O3- 2 438.2762 0.39 + 456.2869 C26H38N3O4- 2 456.2868 0.25 + 566.3062 C32H44N3O4S- 1 566.3058 0.73 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 109.0117 13186984 999 + 150.056 1997537.2 151 + 160.0408 19831.5 1 + 174.0561 36265.1 2 + 176.0717 1486835.5 112 + 188.0719 25582 1 + 192.0665 347388.2 26 + 200.0714 51631.9 3 + 218.0826 51400.4 3 + 251.2122 24471.9 1 + 263.2128 214270.6 16 + 279.2078 375277.2 28 + 305.2234 142622.3 10 + 339.2078 65912.2 4 + 438.2764 667472.9 50 + 456.2869 3580092.8 271 + 566.3062 60488.7 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208453.txt b/Eawag/MSBNK-Eawag-EQ01208453.txt new file mode 100644 index 00000000000..62bd0c5b567 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208453.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ01208453 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-599 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.105 min +MS$FOCUSED_ION: BASE_PEAK 612.3115 +MS$FOCUSED_ION: PRECURSOR_M/Z 566.3058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-896c30b6042da282a26f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0502 C7H7O- 1 107.0502 -0.59 + 109.0117 C6H5S- 1 109.0117 -0.24 + 132.0455 C8H6NO- 2 132.0455 0.45 + 133.0661 C9H9O- 1 133.0659 1.35 + 147.0327 C8H5NO2- 1 147.0326 0.75 + 149.0604 CH13N2O4S- 2 149.0602 1.66 + 150.056 C8H8NO2- 2 150.0561 -0.42 + 160.0401 C9H6NO2- 2 160.0404 -2.1 + 161.0478 CH11N3O4S- 2 161.0476 1.61 + 164.0715 C9H10NO2- 2 164.0717 -1.21 + 174.0559 C10H8NO2- 2 174.0561 -0.68 + 176.0717 C10H10NO2- 2 176.0717 -0.28 + 188.0716 C11H10NO2- 2 188.0717 -0.51 + 192.0664 C10H10NO3- 1 192.0666 -0.95 + 200.0715 C12H10NO2- 2 200.0717 -1.22 + 218.0828 C12H12NO3- 1 218.0823 2.41 + 237.1972 C14H25N2O- 2 237.1972 -0.07 + 251.2132 C15H27N2O- 2 251.2129 1.18 + 263.2128 C16H27N2O- 2 263.2129 -0.39 + 279.2069 C16H27N2O2- 1 279.2078 -3.33 + 339.2081 C21H27N2O2- 1 339.2078 0.78 + 438.2762 C26H36N3O3- 2 438.2762 0.04 + 456.2882 C26H38N3O4- 2 456.2868 3.13 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 107.0502 226469.7 16 + 109.0117 14043078 999 + 132.0455 32748.4 2 + 133.0661 22457.3 1 + 147.0327 60567.1 4 + 149.0604 21345.6 1 + 150.056 1719152.1 122 + 160.0401 156403.1 11 + 161.0478 62682.2 4 + 164.0715 20074.7 1 + 174.0559 123789.7 8 + 176.0717 1501168.1 106 + 188.0716 32087.7 2 + 192.0664 248578.8 17 + 200.0715 91676.7 6 + 218.0828 28028.1 1 + 237.1972 238181.2 16 + 251.2132 65475.6 4 + 263.2128 337963.5 24 + 279.2069 69170.1 4 + 339.2081 255556.7 18 + 438.2762 174738 12 + 456.2882 43875 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208454.txt b/Eawag/MSBNK-Eawag-EQ01208454.txt new file mode 100644 index 00000000000..8fbbe0cc7d6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208454.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ01208454 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-599 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.105 min +MS$FOCUSED_ION: BASE_PEAK 612.3115 +MS$FOCUSED_ION: PRECURSOR_M/Z 566.3058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-ec0d7e3fbd439adf5578 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0423 C7H6O- 1 106.0424 -0.89 + 107.0502 C7H7O- 1 107.0502 -0.09 + 109.0117 C6H5S- 1 109.0117 -0.1 + 132.0456 C8H6NO- 2 132.0455 0.8 + 133.0659 C9H9O- 2 133.0659 -0.14 + 146.0613 C9H8NO- 2 146.0611 0.88 + 147.0326 C8H5NO2- 2 147.0326 0.13 + 148.0402 C8H6NO2- 2 148.0404 -1.09 + 149.0609 CH13N2O4S- 2 149.0602 4.93 + 150.056 C8H8NO2- 2 150.0561 -0.11 + 160.0405 C9H6NO2- 2 160.0404 0.67 + 161.0481 CH11N3O4S- 2 161.0476 3.31 + 162.0556 CH12N3O4S- 2 162.0554 1.53 + 164.0718 C9H10NO2- 2 164.0717 0.37 + 174.0558 C10H8NO2- 2 174.0561 -1.2 + 176.0717 C10H10NO2- 2 176.0717 0.24 + 188.0717 C11H10NO2- 2 188.0717 0.06 + 192.0665 C10H10NO3- 1 192.0666 -0.79 + 200.0716 C12H10NO2- 2 200.0717 -0.61 + 220.1711 C8H28O4S- 2 220.1714 -1.08 + 237.1967 C14H25N2O- 2 237.1972 -2.07 + 251.2122 C15H27N2O- 1 251.2129 -2.71 + 263.2128 C16H27N2O- 2 263.2129 -0.27 + 339.2061 C21H27N2O2- 1 339.2078 -4.98 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 106.0423 14777.3 1 + 107.0502 586399.6 40 + 109.0117 14427509 999 + 132.0456 74863.2 5 + 133.0659 51447.3 3 + 146.0613 20106 1 + 147.0326 71588.8 4 + 148.0402 32654.3 2 + 149.0609 39878.9 2 + 150.056 787470 54 + 160.0405 139787.1 9 + 161.0481 31601.5 2 + 162.0556 28178.6 1 + 164.0718 14727 1 + 174.0558 120707.6 8 + 176.0717 615861.1 42 + 188.0717 16933 1 + 192.0665 37296.1 2 + 200.0716 31559.7 2 + 220.1711 36883 2 + 237.1967 89668.5 6 + 251.2122 21724.8 1 + 263.2128 82136 5 + 339.2061 45645 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208455.txt b/Eawag/MSBNK-Eawag-EQ01208455.txt new file mode 100644 index 00000000000..22dfbc8a36f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208455.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01208455 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-599 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.105 min +MS$FOCUSED_ION: BASE_PEAK 612.3115 +MS$FOCUSED_ION: PRECURSOR_M/Z 566.3058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-c223b9e722974fa9e706 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0423 C7H6O- 1 106.0424 -1.32 + 107.0502 C7H7O- 1 107.0502 -0.02 + 109.0117 C6H5S- 1 109.0117 -0.38 + 121.0298 C7H5O2- 1 121.0295 2.38 + 131.038 C2H11O4S- 2 131.0384 -2.73 + 132.0456 C8H6NO- 2 132.0455 1.14 + 133.0655 C9H9O- 2 133.0659 -3.01 + 147.0325 C8H5NO2- 2 147.0326 -0.29 + 148.0409 C8H6NO2- 1 148.0404 3.34 + 150.0559 C8H8NO2- 2 150.0561 -0.83 + 159.0322 CH9N3O4S- 2 159.0319 1.67 + 160.0401 C9H6NO2- 2 160.0404 -1.81 + 161.0473 CH11N3O4S- 1 161.0476 -1.71 + 174.0563 C10H8NO2- 1 174.0561 1.51 + 176.0718 C10H10NO2- 2 176.0717 0.41 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 106.0423 45352 3 + 107.0502 692336.1 48 + 109.0117 14275559 999 + 121.0298 18619.1 1 + 131.038 17589.8 1 + 132.0456 132094.9 9 + 133.0655 47315.5 3 + 147.0325 35986 2 + 148.0409 28691.3 2 + 150.0559 177226.1 12 + 159.0322 17212.6 1 + 160.0401 81711.7 5 + 161.0473 22534 1 + 174.0563 74242.5 5 + 176.0718 173213.6 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208456.txt b/Eawag/MSBNK-Eawag-EQ01208456.txt new file mode 100644 index 00000000000..d3ef09da898 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208456.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01208456 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-599 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.105 min +MS$FOCUSED_ION: BASE_PEAK 612.3115 +MS$FOCUSED_ION: PRECURSOR_M/Z 566.3058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-7f61cad627da60ab465b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0423 C7H6O- 1 106.0424 -0.81 + 107.0502 C7H7O- 1 107.0502 0.05 + 109.0117 C6H5S- 1 109.0117 -0.24 + 121.0296 C7H5O2- 1 121.0295 0.49 + 131.0378 C2H11O4S- 2 131.0384 -4.25 + 132.0455 C8H6NO- 2 132.0455 -0.24 + 133.0655 C9H9O- 2 133.0659 -2.55 + 147.0326 C8H5NO2- 2 147.0326 0.23 + 148.0405 C8H6NO2- 1 148.0404 0.87 + 150.0558 C8H8NO2- 2 150.0561 -1.44 + 160.0404 C9H6NO2- 2 160.0404 0 + 174.0557 C10H8NO2- 2 174.0561 -1.82 + 176.0715 C10H10NO2- 2 176.0717 -1.24 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 106.0423 55757.7 4 + 107.0502 515453.3 39 + 109.0117 12887098 999 + 121.0296 29143.6 2 + 131.0378 21695.7 1 + 132.0455 166753.2 12 + 133.0655 26637.8 2 + 147.0326 15161.8 1 + 148.0405 21556.1 1 + 150.0558 31093.6 2 + 160.0404 23512.6 1 + 174.0557 25566 1 + 176.0715 31626.6 2 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208457.txt b/Eawag/MSBNK-Eawag-EQ01208457.txt new file mode 100644 index 00000000000..ba3145ff2e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208457.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01208457 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-599 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.105 min +MS$FOCUSED_ION: BASE_PEAK 612.3115 +MS$FOCUSED_ION: PRECURSOR_M/Z 566.3058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-81290625a18ec7783ac2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0423 C7H6O- 1 106.0424 -1.25 + 107.0502 C7H7O- 1 107.0502 -0.16 + 109.0117 C6H5S- 1 109.0117 -0.17 + 121.0291 C7H5O2- 1 121.0295 -3.23 + 131.0378 C2H11O4S- 2 131.0384 -4.36 + 132.0454 C8H6NO- 2 132.0455 -0.82 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 106.0423 61702 8 + 107.0502 177442.8 24 + 109.0117 7178353 999 + 121.0291 13000.5 1 + 131.0378 25774.3 3 + 132.0454 137007 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208458.txt b/Eawag/MSBNK-Eawag-EQ01208458.txt new file mode 100644 index 00000000000..4a72bb63464 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208458.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01208458 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-599 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.105 min +MS$FOCUSED_ION: BASE_PEAK 612.3115 +MS$FOCUSED_ION: PRECURSOR_M/Z 566.3058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-a8ef68918c4f9ffa6c0b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0425 C7H6O- 1 106.0424 0.41 + 107.0502 C7H7O- 1 107.0502 -0.37 + 109.0117 C6H5S- 1 109.0117 -0.31 + 131.0379 C2H11O4S- 2 131.0384 -3.43 + 132.0457 C8H6NO- 2 132.0455 1.37 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 106.0425 24306.5 9 + 107.0502 36393.1 14 + 109.0117 2535257.8 999 + 131.0379 24715.8 9 + 132.0457 52919.7 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208459.txt b/Eawag/MSBNK-Eawag-EQ01208459.txt new file mode 100644 index 00000000000..667da566fd1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208459.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01208459 +RECORD_TITLE: Nelfinavir; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12084 +CH$NAME: Nelfinavir +CH$NAME: N-tert-butyl-2-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H45N3O4S +CH$EXACT_MASS: 567.31307792 +CH$SMILES: CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O +CH$IUPAC: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) +CH$LINK: CHEBI 181991 +CH$LINK: PUBCHEM CID:4451 +CH$LINK: INCHIKEY QAGYKUNXZHXKMR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-599 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.105 min +MS$FOCUSED_ION: BASE_PEAK 612.3115 +MS$FOCUSED_ION: PRECURSOR_M/Z 566.3058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-90773eb2f564f6d3a9ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0117 C6H5S- 1 109.0117 -0.59 + 131.0381 C2H11O4S- 2 131.0384 -2.27 + 132.0456 C8H6NO- 2 132.0455 0.68 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 109.0117 573602.4 999 + 131.0381 16330.7 28 + 132.0456 11449.5 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208851.txt b/Eawag/MSBNK-Eawag-EQ01208851.txt new file mode 100644 index 00000000000..6f019d79027 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208851.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01208851 +RECORD_TITLE: Fenirofibrate; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12088 +CH$NAME: Fenirofibrate +CH$NAME: 2-[4-[(4-chlorophenyl)-hydroxymethyl]phenoxy]-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H17ClO4 +CH$EXACT_MASS: 320.081536704 +CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)O +CH$IUPAC: InChI=1S/C17H17ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10,15,19H,1-2H3,(H,20,21) +CH$LINK: CHEBI 186376 +CH$LINK: PUBCHEM CID:68715 +CH$LINK: INCHIKEY ASDCLYXOQCGHNT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-346 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.913 min +MS$FOCUSED_ION: BASE_PEAK 319.0742 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.0743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0090000000-14f2706592e037607d7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.0294 C4H5O2- 1 85.0295 -0.64 + 215.027 C13H8ClO- 1 215.0269 0.21 + 233.0375 C13H10ClO2- 1 233.0375 0.13 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 85.0294 12774034 109 + 215.027 4162238.5 35 + 233.0375 116819792 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208852.txt b/Eawag/MSBNK-Eawag-EQ01208852.txt new file mode 100644 index 00000000000..dd8c2a79ce5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208852.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01208852 +RECORD_TITLE: Fenirofibrate; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12088 +CH$NAME: Fenirofibrate +CH$NAME: 2-[4-[(4-chlorophenyl)-hydroxymethyl]phenoxy]-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H17ClO4 +CH$EXACT_MASS: 320.081536704 +CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)O +CH$IUPAC: InChI=1S/C17H17ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10,15,19H,1-2H3,(H,20,21) +CH$LINK: CHEBI 186376 +CH$LINK: PUBCHEM CID:68715 +CH$LINK: INCHIKEY ASDCLYXOQCGHNT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-346 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.913 min +MS$FOCUSED_ION: BASE_PEAK 319.0742 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.0743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lr-0090000000-ddd3f0c57936eb9ae85c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.0295 C4H5O2- 1 85.0295 -0.55 + 215.0269 C13H8ClO- 1 215.0269 -0.14 + 233.0375 C13H10ClO2- 1 233.0375 0.13 + 247.0527 C14H12ClO2- 1 247.0531 -1.71 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 85.0295 11579730 143 + 215.0269 77661272 965 + 233.0375 80353104 999 + 247.0527 1939118.1 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208853.txt b/Eawag/MSBNK-Eawag-EQ01208853.txt new file mode 100644 index 00000000000..9f83024ad66 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208853.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01208853 +RECORD_TITLE: Fenirofibrate; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12088 +CH$NAME: Fenirofibrate +CH$NAME: 2-[4-[(4-chlorophenyl)-hydroxymethyl]phenoxy]-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H17ClO4 +CH$EXACT_MASS: 320.081536704 +CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)O +CH$IUPAC: InChI=1S/C17H17ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10,15,19H,1-2H3,(H,20,21) +CH$LINK: CHEBI 186376 +CH$LINK: PUBCHEM CID:68715 +CH$LINK: INCHIKEY ASDCLYXOQCGHNT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-346 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.913 min +MS$FOCUSED_ION: BASE_PEAK 319.0742 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.0743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-0cc91ea29d899e13f835 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.0295 C4H5O2- 1 85.0295 -0.28 + 179.0504 C13H7O- 1 179.0502 0.96 + 187.0323 C12H8Cl- 1 187.032 1.75 + 214.0192 C13H7ClO- 1 214.0191 0.42 + 215.0269 C13H8ClO- 1 215.0269 0.14 + 233.0376 C13H10ClO2- 1 233.0375 0.59 + 247.0532 C14H12ClO2- 1 247.0531 0.08 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 85.0295 7807867.5 77 + 179.0504 2228676 22 + 187.0323 884792.9 8 + 214.0192 3122388.8 31 + 215.0269 100560312 999 + 233.0376 10961467 108 + 247.0532 2184833.2 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208854.txt b/Eawag/MSBNK-Eawag-EQ01208854.txt new file mode 100644 index 00000000000..1fba136af27 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208854.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01208854 +RECORD_TITLE: Fenirofibrate; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12088 +CH$NAME: Fenirofibrate +CH$NAME: 2-[4-[(4-chlorophenyl)-hydroxymethyl]phenoxy]-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H17ClO4 +CH$EXACT_MASS: 320.081536704 +CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)O +CH$IUPAC: InChI=1S/C17H17ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10,15,19H,1-2H3,(H,20,21) +CH$LINK: CHEBI 186376 +CH$LINK: PUBCHEM CID:68715 +CH$LINK: INCHIKEY ASDCLYXOQCGHNT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-346 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.913 min +MS$FOCUSED_ION: BASE_PEAK 319.0742 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.0743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0190000000-3e3a2ca2489ca7649ff7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.0295 C4H5O2- 1 85.0295 -0.28 + 169.0658 C12H9O- 1 169.0659 -0.69 + 179.0501 C13H7O- 1 179.0502 -0.74 + 182.0379 C12H6O2- 1 182.0373 2.88 + 187.0321 C12H8Cl- 1 187.032 0.45 + 197.0606 C13H9O2- 1 197.0608 -0.99 + 214.0191 C13H7ClO- 1 214.0191 0.13 + 215.0269 C13H8ClO- 1 215.0269 -0.07 + 233.0373 C13H10ClO2- 1 233.0375 -0.85 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 85.0295 5558434 122 + 169.0658 267912.6 5 + 179.0501 7365072.5 162 + 182.0379 735327.1 16 + 187.0321 2332710.8 51 + 197.0606 1733952.1 38 + 214.0191 12486356 276 + 215.0269 45163580 999 + 233.0373 2760618.5 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ01208855.txt b/Eawag/MSBNK-Eawag-EQ01208855.txt new file mode 100644 index 00000000000..635e1f4c04c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01208855.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01208855 +RECORD_TITLE: Fenirofibrate; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12088 +CH$NAME: Fenirofibrate +CH$NAME: 2-[4-[(4-chlorophenyl)-hydroxymethyl]phenoxy]-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H17ClO4 +CH$EXACT_MASS: 320.081536704 +CH$SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)O +CH$IUPAC: InChI=1S/C17H17ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10,15,19H,1-2H3,(H,20,21) +CH$LINK: CHEBI 186376 +CH$LINK: PUBCHEM CID:68715 +CH$LINK: INCHIKEY ASDCLYXOQCGHNT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-346 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.913 min +MS$FOCUSED_ION: BASE_PEAK 319.0742 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.0743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0400-1590000000-d074839228ff18b97949 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.0295 C4H5O2- 1 85.0295 -0.1 + 169.0662 C12H9O- 1 169.0659 2.11 + 179.0502 C13H7O- 1 179.0502 0.03 + 182.0371 C12H6O2- 1 182.0373 -1.48 + 187.0323 C12H8Cl- 1 187.032 1.35 + 197.0614 C13H9O2- 1 197.0608 2.81 + 214.0192 C13H7ClO- 1 214.0191 0.34 + 215.0267 C13H8ClO- 1 215.0269 -0.85 + 233.0378 C13H10ClO2- 1 233.0375 1.44 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 85.0295 2161971.2 285 + 169.0662 577519 76 + 179.0502 5533805.5 731 + 182.0371 534383.8 70 + 187.0323 704268.1 93 + 197.0614 647771.5 85 + 214.0192 7556389.5 999 + 215.0267 6245761 825 + 233.0378 256879.3 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211701.txt b/Eawag/MSBNK-Eawag-EQ01211701.txt new file mode 100644 index 00000000000..62e765b4150 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211701.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01211701 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-174 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.905 min +MS$FOCUSED_ION: BASE_PEAK 150.0582 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-e5199b05fee62c32b76a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.4 + 102.0549 C4H8NO2+ 1 102.055 -0.2 + 104.0528 C4H10NS+ 1 104.0528 -0.27 + 133.0318 C5H9O2S+ 1 133.0318 -0.16 + 150.0582 C5H12NO2S+ 1 150.0583 -0.64 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 56.0495 3211509.5 33 + 102.0549 3340349.2 34 + 104.0528 35294772 367 + 133.0318 34176464 355 + 150.0582 95970816 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211702.txt b/Eawag/MSBNK-Eawag-EQ01211702.txt new file mode 100644 index 00000000000..c7513dcd631 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211702.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01211702 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-174 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.905 min +MS$FOCUSED_ION: BASE_PEAK 150.0582 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-1900000000-97d4c465a6d13d6128d0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.33 + 61.0107 C2H5S+ 1 61.0106 0.14 + 74.0236 C2H4NO2+ 1 74.0237 -1.12 + 74.06 C3H8NO+ 1 74.06 -0.2 + 84.0442 C4H6NO+ 1 84.0444 -2.58 + 85.0285 C4H5O2+ 1 85.0284 1.42 + 87.0261 C4H7S+ 1 87.0263 -1.81 + 102.0549 C4H8NO2+ 1 102.055 -0.2 + 104.0528 C4H10NS+ 1 104.0528 -0.27 + 105.0368 C4H9OS+ 1 105.0369 -0.7 + 133.0318 C5H9O2S+ 1 133.0318 -0.16 + 150.0583 C5H12NO2S+ 1 150.0583 -0.23 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 56.0495 20450600 346 + 61.0107 3330942.5 56 + 74.0236 513435.3 8 + 74.06 1213727.8 20 + 84.0442 528652 8 + 85.0285 149571.7 2 + 87.0261 936334.2 15 + 102.0549 9869738 167 + 104.0528 58913524 999 + 105.0368 160595 2 + 133.0318 39946824 677 + 150.0583 22686310 384 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211703.txt b/Eawag/MSBNK-Eawag-EQ01211703.txt new file mode 100644 index 00000000000..13fad643227 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211703.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01211703 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-174 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.905 min +MS$FOCUSED_ION: BASE_PEAK 150.0582 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0zfr-9800000000-4bb0c6f6ce4571a04be6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.13 + 57.0334 C3H5O+ 1 57.0335 -0.96 + 61.0106 C2H5S+ 1 61.0106 0.01 + 74.0236 C2H4NO2+ 1 74.0237 -0.6 + 74.0601 C3H8NO+ 1 74.06 0.31 + 75.0261 C3H7S+ 1 75.0263 -2.14 + 77.0055 C2H5OS+ 1 77.0056 -0.58 + 84.0445 C4H6NO+ 1 84.0444 0.87 + 85.0285 C4H5O2+ 1 85.0284 1.15 + 87.0263 C4H7S+ 1 87.0263 -0.23 + 102.0549 C4H8NO2+ 1 102.055 -0.28 + 104.0528 C4H10NS+ 1 104.0528 -0.12 + 105.0007 C3H5O2S+ 1 105.0005 1.7 + 105.0369 C4H9OS+ 1 105.0369 0.31 + 133.0318 C5H9O2S+ 1 133.0318 -0.16 + 150.0583 C5H12NO2S+ 1 150.0583 0.07 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 56.0495 45347512 999 + 57.0334 195986 4 + 61.0106 15106700 332 + 74.0236 2208922.5 48 + 74.0601 2674202 58 + 75.0261 228671.6 5 + 77.0055 147795.8 3 + 84.0445 1415224.4 31 + 85.0285 1045098.6 23 + 87.0263 3557148 78 + 102.0549 10180191 224 + 104.0528 35401568 779 + 105.0007 405710.2 8 + 105.0369 443268.8 9 + 133.0318 20992342 462 + 150.0583 2765237.8 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211704.txt b/Eawag/MSBNK-Eawag-EQ01211704.txt new file mode 100644 index 00000000000..df7b241c59b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211704.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01211704 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-174 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.905 min +MS$FOCUSED_ION: BASE_PEAK 150.0582 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0bt9-9200000000-89409b9994805c4d70f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0495 C2H6N+ 1 44.0495 -0.24 + 44.9794 CHS+ 1 44.9793 1.01 + 56.0495 C3H6N+ 1 56.0495 -0.2 + 57.0334 C3H5O+ 1 57.0335 -1.3 + 58.995 C2H3S+ 1 58.995 -0.38 + 61.0107 C2H5S+ 1 61.0106 0.2 + 74.0236 C2H4NO2+ 1 74.0237 -0.19 + 74.06 C3H8NO+ 1 74.06 -0.72 + 75.0265 C3H7S+ 1 75.0263 2.44 + 77.0055 C2H5OS+ 1 77.0056 -0.48 + 84.0444 C4H6NO+ 1 84.0444 -0.04 + 85.0109 C4H5S+ 1 85.0106 3.54 + 85.0284 C4H5O2+ 1 85.0284 -0.38 + 87.0263 C4H7S+ 1 87.0263 -0.41 + 102.055 C4H8NO2+ 1 102.055 0.09 + 104.0529 C4H10NS+ 1 104.0528 0.1 + 105.0008 C3H5O2S+ 1 105.0005 3.01 + 105.0373 C4H9OS+ 1 105.0369 4.38 + 133.0318 C5H9O2S+ 1 133.0318 -0.16 + 150.0588 C5H12NO2S+ 1 150.0583 3.43 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 44.0495 226117.6 4 + 44.9794 357039.8 6 + 56.0495 51983032 999 + 57.0334 309592.3 5 + 58.995 229931 4 + 61.0107 32674318 627 + 74.0236 3853921.8 74 + 74.06 2684239 51 + 75.0265 333285.3 6 + 77.0055 157485.4 3 + 84.0444 1720619.2 33 + 85.0109 162941.3 3 + 85.0284 1328133.9 25 + 87.0263 5552528 106 + 102.055 6183403 118 + 104.0529 12062362 231 + 105.0008 340017.7 6 + 105.0373 354143.3 6 + 133.0318 7145325 137 + 150.0588 277041.6 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211705.txt b/Eawag/MSBNK-Eawag-EQ01211705.txt new file mode 100644 index 00000000000..c9d6c6ed81d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211705.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01211705 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-174 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.905 min +MS$FOCUSED_ION: BASE_PEAK 150.0582 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0bt9-9000000000-25a536b14020b5fc72d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0494 C2H6N+ 1 44.0495 -1.2 + 44.9794 CHS+ 1 44.9793 0.76 + 53.0384 C4H5+ 1 53.0386 -2.69 + 56.0495 C3H6N+ 1 56.0495 -0.2 + 57.0334 C3H5O+ 1 57.0335 -0.83 + 58.9949 C2H3S+ 1 58.995 -1.22 + 61.0107 C2H5S+ 1 61.0106 0.14 + 74.0236 C2H4NO2+ 1 74.0237 -0.19 + 74.0599 C3H8NO+ 1 74.06 -1.23 + 74.9899 C2H3OS+ 1 74.9899 0.11 + 75.0266 C3H7S+ 1 75.0263 3.55 + 77.0054 C2H5OS+ 1 77.0056 -1.57 + 84.0443 C4H6NO+ 1 84.0444 -0.49 + 85.0108 C4H5S+ 1 85.0106 1.83 + 85.0284 C4H5O2+ 1 85.0284 -0.65 + 87.0262 C4H7S+ 1 87.0263 -0.67 + 102.0549 C4H8NO2+ 1 102.055 -0.06 + 104.0529 C4H10NS+ 1 104.0528 0.32 + 105.0005 C3H5O2S+ 1 105.0005 0.39 + 105.037 C4H9OS+ 1 105.0369 1.76 + 133.0316 C5H9O2S+ 1 133.0318 -1.53 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 44.0494 435322.3 8 + 44.9794 914457.4 17 + 53.0384 368516.8 6 + 56.0495 53090596 999 + 57.0334 393141.8 7 + 58.9949 619913.6 11 + 61.0107 51026960 960 + 74.0236 5146762 96 + 74.0599 2026415.9 38 + 74.9899 344509.8 6 + 75.0266 199567.3 3 + 77.0054 425985.9 8 + 84.0443 1552107.8 29 + 85.0108 352460.6 6 + 85.0284 1025646.4 19 + 87.0262 4534368 85 + 102.0549 3079823.2 57 + 104.0529 3568148 67 + 105.0005 408014 7 + 105.037 239438.9 4 + 133.0316 2002685 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211706.txt b/Eawag/MSBNK-Eawag-EQ01211706.txt new file mode 100644 index 00000000000..d61a89d015c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211706.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01211706 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-174 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.905 min +MS$FOCUSED_ION: BASE_PEAK 150.0582 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08fr-9000000000-7003fadce082a731cf35 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0495 C2H6N+ 1 44.0495 1.31 + 44.9793 CHS+ 1 44.9793 -0.01 + 45.9872 CH2S+ 1 45.9872 1.3 + 46.9948 CH3S+ 1 46.995 -3.36 + 53.0385 C4H5+ 1 53.0386 -0.9 + 56.0495 C3H6N+ 1 56.0495 0.01 + 57.0334 C3H5O+ 1 57.0335 -1.16 + 58.9951 C2H3S+ 1 58.995 2.14 + 61.0107 C2H5S+ 1 61.0106 0.39 + 74.0236 C2H4NO2+ 1 74.0237 -0.09 + 74.06 C3H8NO+ 1 74.06 -0.51 + 74.9901 C2H3OS+ 1 74.9899 2.45 + 75.0262 C3H7S+ 1 75.0263 -0.92 + 77.0055 C2H5OS+ 1 77.0056 -0.48 + 84.0444 C4H6NO+ 1 84.0444 -0.04 + 85.0107 C4H5S+ 1 85.0106 0.84 + 85.0283 C4H5O2+ 1 85.0284 -1.27 + 87.0262 C4H7S+ 1 87.0263 -0.67 + 102.0548 C4H8NO2+ 1 102.055 -1.55 + 104.0524 C4H10NS+ 1 104.0528 -4.38 + 105.0008 C3H5O2S+ 1 105.0005 3.45 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 44.0495 542402.1 10 + 44.9793 1253324.4 23 + 45.9872 204694.8 3 + 46.9948 237087.2 4 + 53.0385 403011.1 7 + 56.0495 43955060 815 + 57.0334 256378.8 4 + 58.9951 605285.2 11 + 61.0107 53857372 999 + 74.0236 4537157.5 84 + 74.06 1196145.8 22 + 74.9901 155070.4 2 + 75.0262 225363.2 4 + 77.0055 276334.2 5 + 84.0444 1140373.2 21 + 85.0107 262629.3 4 + 85.0283 469158.8 8 + 87.0262 2765411.2 51 + 102.0548 994108.3 18 + 104.0524 655701.7 12 + 105.0008 242538.1 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211707.txt b/Eawag/MSBNK-Eawag-EQ01211707.txt new file mode 100644 index 00000000000..be52c886c2d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211707.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01211707 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-174 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.905 min +MS$FOCUSED_ION: BASE_PEAK 150.0582 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08fr-9000000000-53b8480bfe27ef6cccd8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0494 C2H6N+ 1 44.0495 -2.32 + 44.9793 CHS+ 1 44.9793 -0.85 + 45.9871 CH2S+ 1 45.9872 -0.52 + 46.995 CH3S+ 1 46.995 0.21 + 49.0106 CH5S+ 1 49.0106 -0.76 + 53.0386 C4H5+ 1 53.0386 0.69 + 56.0495 C3H6N+ 1 56.0495 0.08 + 57.0334 C3H5O+ 1 57.0335 -1.1 + 58.9951 C2H3S+ 1 58.995 1.49 + 61.0107 C2H5S+ 1 61.0106 0.45 + 72.0028 C3H4S+ 1 72.0028 -0.18 + 74.0237 C2H4NO2+ 1 74.0237 0.32 + 74.0603 C3H8NO+ 1 74.06 2.99 + 84.0444 C4H6NO+ 1 84.0444 0.14 + 87.0265 C4H7S+ 1 87.0263 2.57 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 44.0494 338014.6 8 + 44.9793 1238282.9 31 + 45.9871 499903.3 12 + 46.995 284689.5 7 + 49.0106 152937.3 3 + 53.0386 309738.9 7 + 56.0495 23582086 591 + 57.0334 198596.4 4 + 58.9951 508210 12 + 61.0107 39844256 999 + 72.0028 511585.1 12 + 74.0237 1596682.4 40 + 74.0603 175454.4 4 + 84.0444 205904.9 5 + 87.0265 521297.5 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211708.txt b/Eawag/MSBNK-Eawag-EQ01211708.txt new file mode 100644 index 00000000000..6ca32e3ba98 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211708.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01211708 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-174 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.905 min +MS$FOCUSED_ION: BASE_PEAK 150.0582 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08fr-9000000000-44820f11d81ebd878c2e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0495 C2H6N+ 1 44.0495 0.02 + 44.9793 CHS+ 1 44.9793 -0.6 + 45.9872 CH2S+ 1 45.9872 0.06 + 46.995 CH3S+ 1 46.995 -0.6 + 49.0106 CH5S+ 1 49.0106 -1.23 + 56.0495 C3H6N+ 1 56.0495 0.08 + 58.995 C2H3S+ 1 58.995 0.65 + 61.0107 C2H5S+ 1 61.0106 0.33 + 70.9949 C3H3S+ 1 70.995 -1.42 + 72.0027 C3H4S+ 1 72.0028 -1.13 + 74.0236 C2H4NO2+ 1 74.0237 -0.29 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 44.0495 329176.1 14 + 44.9793 1285786.6 58 + 45.9872 1806800.1 82 + 46.995 386077.5 17 + 49.0106 127672.4 5 + 56.0495 12243510 556 + 58.995 365463.2 16 + 61.0107 21979590 999 + 70.9949 304609 13 + 72.0027 730817.8 33 + 74.0236 363835.1 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211709.txt b/Eawag/MSBNK-Eawag-EQ01211709.txt new file mode 100644 index 00000000000..c624ce6ffbf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211709.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01211709 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-174 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.905 min +MS$FOCUSED_ION: BASE_PEAK 150.0582 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08fr-9000000000-d8685745b98c5a3e0b0b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9794 CHS+ 1 44.9793 0.5 + 45.9872 CH2S+ 1 45.9872 0.48 + 46.995 CH3S+ 1 46.995 -0.93 + 56.0495 C3H6N+ 1 56.0495 0.48 + 58.9951 C2H3S+ 1 58.995 2.27 + 61.0107 C2H5S+ 1 61.0106 0.76 + 70.9951 C3H3S+ 1 70.995 1.16 + 72.0028 C3H4S+ 1 72.0028 -0.39 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 44.9794 1285077.6 119 + 45.9872 3167415.8 295 + 46.995 508831.8 47 + 56.0495 5428264.5 506 + 58.9951 290245.2 27 + 61.0107 10710272 999 + 70.9951 503162.8 46 + 72.0028 472249.8 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211751.txt b/Eawag/MSBNK-Eawag-EQ01211751.txt new file mode 100644 index 00000000000..aa5063bf191 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211751.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01211751 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-172 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.894 min +MS$FOCUSED_ION: BASE_PEAK 216.0311 +MS$FOCUSED_ION: PRECURSOR_M/Z 148.0438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-6900000000-a8f17c729216f96e86ab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.27 + 100.0404 C4H6NO2- 1 100.0404 -0.06 + 148.0438 C5H10NO2S- 1 148.0438 0.16 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 46.9961 2656788.2 723 + 100.0404 194881.8 53 + 148.0438 3670239.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211752.txt b/Eawag/MSBNK-Eawag-EQ01211752.txt new file mode 100644 index 00000000000..bcc678c390c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211752.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01211752 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-172 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.894 min +MS$FOCUSED_ION: BASE_PEAK 216.0311 +MS$FOCUSED_ION: PRECURSOR_M/Z 148.0438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9200000000-6a24747944d0148ef401 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.35 + 100.0404 C4H6NO2- 1 100.0404 0.32 + 148.0438 C5H10NO2S- 1 148.0438 0.36 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 46.9961 3949024.5 999 + 100.0404 213002.4 53 + 148.0438 807132.1 204 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211753.txt b/Eawag/MSBNK-Eawag-EQ01211753.txt new file mode 100644 index 00000000000..e70d47a73d5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211753.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01211753 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-172 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.894 min +MS$FOCUSED_ION: BASE_PEAK 216.0311 +MS$FOCUSED_ION: PRECURSOR_M/Z 148.0438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-22d1bf0701a5b5619c42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.35 + 100.0404 C4H6NO2- 1 100.0404 0.02 + 148.0439 C5H10NO2S- 1 148.0438 1.19 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 46.9961 4061092.2 999 + 100.0404 83240.4 20 + 148.0439 87979.7 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211754.txt b/Eawag/MSBNK-Eawag-EQ01211754.txt new file mode 100644 index 00000000000..b3365172c63 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211754.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01211754 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-172 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.894 min +MS$FOCUSED_ION: BASE_PEAK 216.0311 +MS$FOCUSED_ION: PRECURSOR_M/Z 148.0438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-b1fa654e6e0877922450 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.35 + 100.0404 C4H6NO2- 1 100.0404 0.1 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 46.9961 3947734.8 999 + 100.0404 23680.2 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211755.txt b/Eawag/MSBNK-Eawag-EQ01211755.txt new file mode 100644 index 00000000000..7c0451ee8f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211755.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01211755 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-172 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.894 min +MS$FOCUSED_ION: BASE_PEAK 216.0311 +MS$FOCUSED_ION: PRECURSOR_M/Z 148.0438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-c45d67abf5abc9a1e86b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.35 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 46.9961 3794664.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211756.txt b/Eawag/MSBNK-Eawag-EQ01211756.txt new file mode 100644 index 00000000000..709ecf3c7c9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211756.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01211756 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-172 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.894 min +MS$FOCUSED_ION: BASE_PEAK 216.0311 +MS$FOCUSED_ION: PRECURSOR_M/Z 148.0438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-c45d67abf5abc9a1e86b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.35 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 46.9961 3520921.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211757.txt b/Eawag/MSBNK-Eawag-EQ01211757.txt new file mode 100644 index 00000000000..85c488a6d02 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211757.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01211757 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-172 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.894 min +MS$FOCUSED_ION: BASE_PEAK 216.0311 +MS$FOCUSED_ION: PRECURSOR_M/Z 148.0438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-c45d67abf5abc9a1e86b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.19 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 46.9961 2659837.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211758.txt b/Eawag/MSBNK-Eawag-EQ01211758.txt new file mode 100644 index 00000000000..76263c762bd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211758.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01211758 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-172 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.894 min +MS$FOCUSED_ION: BASE_PEAK 216.0311 +MS$FOCUSED_ION: PRECURSOR_M/Z 148.0438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-c45d67abf5abc9a1e86b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.43 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 46.9961 1917379.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211759.txt b/Eawag/MSBNK-Eawag-EQ01211759.txt new file mode 100644 index 00000000000..ba9d9d869e0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211759.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01211759 +RECORD_TITLE: L-Methionine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12117 +CH$NAME: L-Methionine +CH$NAME: (+-)-Methionine +CH$NAME: 2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.051049592 +CH$SMILES: CSCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) +CH$LINK: PUBCHEM CID:876 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-172 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.894 min +MS$FOCUSED_ION: BASE_PEAK 216.0311 +MS$FOCUSED_ION: PRECURSOR_M/Z 148.0438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-c45d67abf5abc9a1e86b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.35 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 46.9961 1196736.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211801.txt b/Eawag/MSBNK-Eawag-EQ01211801.txt new file mode 100644 index 00000000000..28ee332ba13 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211801.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01211801 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-217 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.448 min +MS$FOCUSED_ION: BASE_PEAK 192.0688 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f6y-0900000000-f09695aa7a64c1001fbd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 2.25 + 98.06 C5H8NO+ 1 98.06 -0.14 + 102.0552 C4H8NO2+ 1 102.055 1.96 + 104.0529 C4H10NS+ 1 104.0528 0.1 + 133.032 C5H9O2S+ 1 133.0318 1.79 + 144.0655 C6H10NO3+ 1 144.0655 -0.06 + 146.0634 C6H12NOS+ 1 146.0634 -0.05 + 150.0583 C5H12NO2S+ 1 150.0583 -0.03 + 174.0584 C7H12NO2S+ 1 174.0583 0.21 + 192.0689 C7H14NO3S+ 1 192.0689 0.08 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 56.0496 710790 17 + 98.06 4293027 106 + 102.0552 216521.9 5 + 104.0529 11182568 276 + 133.032 436838.4 10 + 144.0655 40407656 999 + 146.0634 27663056 683 + 150.0583 21061350 520 + 174.0584 16659109 411 + 192.0689 22330146 552 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211802.txt b/Eawag/MSBNK-Eawag-EQ01211802.txt new file mode 100644 index 00000000000..f341c723e0a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211802.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01211802 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-217 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.448 min +MS$FOCUSED_ION: BASE_PEAK 192.0688 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udl-1900000000-a7c5f3df5ef841fa60f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.01 + 61.0106 C2H5S+ 1 61.0106 -0.3 + 98.06 C5H8NO+ 1 98.06 -0.06 + 102.0552 C4H8NO2+ 1 102.055 2.11 + 104.0529 C4H10NS+ 1 104.0528 0.1 + 133.0318 C5H9O2S+ 1 133.0318 0.42 + 144.0655 C6H10NO3+ 1 144.0655 0.04 + 146.0634 C6H12NOS+ 1 146.0634 0.16 + 150.0583 C5H12NO2S+ 1 150.0583 -0.03 + 174.0584 C7H12NO2S+ 1 174.0583 0.38 + 192.069 C7H14NO3S+ 1 192.0689 0.71 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 56.0495 4218386 119 + 61.0106 3272487.8 92 + 98.06 10614454 299 + 102.0552 1214897.8 34 + 104.0529 26054508 735 + 133.0318 6041918 170 + 144.0655 35368904 999 + 146.0634 11644911 328 + 150.0583 24962552 705 + 174.0584 1289742.8 36 + 192.069 799775.6 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211803.txt b/Eawag/MSBNK-Eawag-EQ01211803.txt new file mode 100644 index 00000000000..ca01f2b3f4c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211803.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01211803 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-217 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.448 min +MS$FOCUSED_ION: BASE_PEAK 192.0688 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-5900000000-c6870e14df6647150964 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.2 + 61.0107 C2H5S+ 1 61.0106 0.2 + 68.0495 C4H6N+ 1 68.0495 0.3 + 74.0236 C2H4NO2+ 1 74.0237 -0.5 + 74.0601 C3H8NO+ 1 74.06 0.83 + 87.0264 C4H7S+ 1 87.0263 0.73 + 98.06 C5H8NO+ 1 98.06 0.02 + 102.055 C4H8NO2+ 1 102.055 0.77 + 104.0529 C4H10NS+ 1 104.0528 0.1 + 133.0318 C5H9O2S+ 1 133.0318 0.07 + 144.0655 C6H10NO3+ 1 144.0655 0.04 + 146.0634 C6H12NOS+ 1 146.0634 -0.15 + 150.0583 C5H12NO2S+ 1 150.0583 0.07 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 56.0495 16163046 490 + 61.0107 8062632.5 244 + 68.0495 449058.3 13 + 74.0236 485769.3 14 + 74.0601 663154.5 20 + 87.0264 262633.8 7 + 98.06 19158438 580 + 102.055 3635920 110 + 104.0529 32946950 999 + 133.0318 11911051 361 + 144.0655 17805104 539 + 146.0634 1361028.1 41 + 150.0583 10492750 318 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211804.txt b/Eawag/MSBNK-Eawag-EQ01211804.txt new file mode 100644 index 00000000000..10a6abec034 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211804.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01211804 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-217 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.448 min +MS$FOCUSED_ION: BASE_PEAK 192.0688 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0r01-9500000000-3c067c2b90f61b853c23 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.06 + 57.0335 C3H5O+ 1 57.0335 0.64 + 61.0107 C2H5S+ 1 61.0106 0.39 + 68.0494 C4H6N+ 1 68.0495 -0.59 + 74.0237 C2H4NO2+ 1 74.0237 0.74 + 74.0601 C3H8NO+ 1 74.06 1.24 + 84.0442 C4H6NO+ 1 84.0444 -1.94 + 85.0285 C4H5O2+ 1 85.0284 0.97 + 87.0261 C4H7S+ 1 87.0263 -1.72 + 98.06 C5H8NO+ 1 98.06 0.02 + 102.0549 C4H8NO2+ 1 102.055 -0.5 + 104.0528 C4H10NS+ 1 104.0528 0.02 + 133.0318 C5H9O2S+ 1 133.0318 -0.04 + 144.0656 C6H10NO3+ 1 144.0655 0.26 + 150.0586 C5H12NO2S+ 1 150.0583 2.11 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 56.0495 26179076 999 + 57.0335 184497.8 7 + 61.0107 15944820 608 + 68.0494 1619076.1 61 + 74.0237 1753188.4 66 + 74.0601 1485205.8 56 + 84.0442 353985.9 13 + 85.0285 413615.7 15 + 87.0261 1399172.4 53 + 98.06 18159948 692 + 102.0549 3949565.8 150 + 104.0528 19296648 736 + 133.0318 7966219.5 303 + 144.0656 4802542 183 + 150.0586 1737426.6 66 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211805.txt b/Eawag/MSBNK-Eawag-EQ01211805.txt new file mode 100644 index 00000000000..6102696544f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211805.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01211805 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-217 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.448 min +MS$FOCUSED_ION: BASE_PEAK 192.0688 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0bt9-9100000000-dbca6b179fb241c5366f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.01 + 57.0333 C3H5O+ 1 57.0335 -2.5 + 61.0107 C2H5S+ 1 61.0106 0.33 + 68.0495 C4H6N+ 1 68.0495 -0.15 + 74.0237 C2H4NO2+ 1 74.0237 0.22 + 74.06 C3H8NO+ 1 74.06 -0.1 + 84.0444 C4H6NO+ 1 84.0444 0.42 + 85.0282 C4H5O2+ 1 85.0284 -1.99 + 87.0263 C4H7S+ 1 87.0263 -0.32 + 98.06 C5H8NO+ 1 98.06 0.02 + 102.0549 C4H8NO2+ 1 102.055 -0.2 + 104.0529 C4H10NS+ 1 104.0528 0.39 + 133.0317 C5H9O2S+ 1 133.0318 -0.39 + 144.066 C6H10NO3+ 1 144.0655 3.01 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 56.0495 32044452 999 + 57.0333 572690.5 17 + 61.0107 26864688 837 + 68.0495 3692851.2 115 + 74.0237 2805170.5 87 + 74.06 1415435.5 44 + 84.0444 413938.8 12 + 85.0282 634527.8 19 + 87.0263 2186536.8 68 + 98.06 14548656 453 + 102.0549 2318673.5 72 + 104.0529 8134190 253 + 133.0317 3392552.5 105 + 144.066 975847.8 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211806.txt b/Eawag/MSBNK-Eawag-EQ01211806.txt new file mode 100644 index 00000000000..202911c45b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211806.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01211806 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-217 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.448 min +MS$FOCUSED_ION: BASE_PEAK 192.0688 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08fr-9000000000-204e550ae6ba7c232895 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9794 CHS+ 1 44.9793 1.18 + 56.0495 C3H6N+ 1 56.0495 0.28 + 57.0335 C3H5O+ 1 57.0335 -0.09 + 61.0107 C2H5S+ 1 61.0106 0.64 + 68.0495 C4H6N+ 1 68.0495 0.3 + 74.0237 C2H4NO2+ 1 74.0237 0.84 + 74.0599 C3H8NO+ 1 74.06 -2.06 + 84.0444 C4H6NO+ 1 84.0444 -0.22 + 85.0287 C4H5O2+ 1 85.0284 3.84 + 87.0263 C4H7S+ 1 87.0263 0.29 + 98.06 C5H8NO+ 1 98.06 0.02 + 102.0549 C4H8NO2+ 1 102.055 -0.58 + 104.0529 C4H10NS+ 1 104.0528 0.32 + 133.0316 C5H9O2S+ 1 133.0318 -1.08 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 44.9794 440315.7 13 + 56.0495 27016510 817 + 57.0335 857707.4 25 + 61.0107 33025754 999 + 68.0495 5024976.5 152 + 74.0237 2901985 87 + 74.0599 853730.7 25 + 84.0444 526455.1 15 + 85.0287 442700.4 13 + 87.0263 2279243.5 68 + 98.06 7438761.5 225 + 102.0549 1084933.2 32 + 104.0529 2022561.9 61 + 133.0316 1048010.5 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211807.txt b/Eawag/MSBNK-Eawag-EQ01211807.txt new file mode 100644 index 00000000000..fa19023a977 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211807.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01211807 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-217 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.448 min +MS$FOCUSED_ION: BASE_PEAK 192.0688 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08fr-9000000000-a776520060fcca58aa42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9794 CHS+ 1 44.9793 2.2 + 45.9872 CH2S+ 1 45.9872 1.14 + 56.0495 C3H6N+ 1 56.0495 0.48 + 58.995 C2H3S+ 1 58.995 0.78 + 61.0107 C2H5S+ 1 61.0106 0.83 + 68.0495 C4H6N+ 1 68.0495 0.41 + 74.0236 C2H4NO2+ 1 74.0237 -0.09 + 74.0599 C3H8NO+ 1 74.06 -1.95 + 84.0445 C4H6NO+ 1 84.0444 1.6 + 87.0265 C4H7S+ 1 87.0263 2.22 + 98.0599 C5H8NO+ 1 98.06 -1.07 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 44.9794 850588.8 25 + 45.9872 347574.5 10 + 56.0495 16703993 501 + 58.995 322520.7 9 + 61.0107 33261104 999 + 68.0495 3527911.8 105 + 74.0236 1366803.2 41 + 74.0599 218727.7 6 + 84.0445 227136.7 6 + 87.0265 604529.2 18 + 98.0599 1269002.9 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211808.txt b/Eawag/MSBNK-Eawag-EQ01211808.txt new file mode 100644 index 00000000000..26ba4b7c989 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211808.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01211808 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-217 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.448 min +MS$FOCUSED_ION: BASE_PEAK 192.0688 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-9ae51fa2f0218070cb96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9794 CHS+ 1 44.9793 2.03 + 45.9872 CH2S+ 1 45.9872 0.39 + 56.0495 C3H6N+ 1 56.0495 0.08 + 58.9951 C2H3S+ 1 58.995 0.91 + 61.0107 C2H5S+ 1 61.0106 0.58 + 68.0495 C4H6N+ 1 68.0495 0.64 + 72.0028 C3H4S+ 1 72.0028 -0.29 + 74.0236 C2H4NO2+ 1 74.0237 -0.09 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 44.9794 558937.8 30 + 45.9872 1015271.1 56 + 56.0495 7169620.5 395 + 58.9951 161808.1 8 + 61.0107 18087274 999 + 68.0495 1517494.6 83 + 72.0028 226917.2 12 + 74.0236 246181.3 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211809.txt b/Eawag/MSBNK-Eawag-EQ01211809.txt new file mode 100644 index 00000000000..f53048564e1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211809.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01211809 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-217 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.448 min +MS$FOCUSED_ION: BASE_PEAK 192.0688 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-1731e33f4f37e8a66097 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9794 CHS+ 1 44.9793 0.93 + 45.9872 CH2S+ 1 45.9872 0.14 + 56.0495 C3H6N+ 1 56.0495 0.28 + 61.0107 C2H5S+ 1 61.0106 0.45 + 68.0495 C4H6N+ 1 68.0495 0.75 + 72.0028 C3H4S+ 1 72.0028 -0.61 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 44.9794 806945.2 74 + 45.9872 1872579.8 172 + 56.0495 4044522 372 + 61.0107 10834284 999 + 68.0495 454615.6 41 + 72.0028 302810.3 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211851.txt b/Eawag/MSBNK-Eawag-EQ01211851.txt new file mode 100644 index 00000000000..7be1c328258 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211851.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01211851 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.459 min +MS$FOCUSED_ION: BASE_PEAK 190.0542 +MS$FOCUSED_ION: PRECURSOR_M/Z 190.0543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0900000000-48cc8de6efe401d956b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 0.63 + 98.061 C5H8NO- 1 98.0611 -1.17 + 142.051 C6H8NO3- 1 142.051 0 + 146.0647 C6H12NOS- 1 146.0645 1.1 + 148.0438 C5H10NO2S- 1 148.0438 0.05 + 190.0543 C7H12NO3S- 1 190.0543 -0.1 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 46.9961 5420750 38 + 98.061 1713474.8 12 + 142.051 23190912 163 + 146.0647 522983.1 3 + 148.0438 23926072 169 + 190.0543 141338928 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211852.txt b/Eawag/MSBNK-Eawag-EQ01211852.txt new file mode 100644 index 00000000000..5dfd83fa677 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211852.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01211852 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.459 min +MS$FOCUSED_ION: BASE_PEAK 190.0542 +MS$FOCUSED_ION: PRECURSOR_M/Z 190.0543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0005-3900000000-051ee531b840fb75286c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.35 + 84.0454 C4H6NO- 1 84.0455 -1.49 + 98.0611 C5H8NO- 1 98.0611 -0.47 + 100.0405 C4H6NO2- 1 100.0404 1.16 + 112.0401 C5H6NO2- 1 112.0404 -2.51 + 142.051 C6H8NO3- 1 142.051 0.32 + 146.0645 C6H12NOS- 1 146.0645 -0.05 + 148.0438 C5H10NO2S- 1 148.0438 0.26 + 190.0543 C7H12NO3S- 1 190.0543 -0.02 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 46.9961 28107820 782 + 84.0454 2286431 63 + 98.0611 6506560 181 + 100.0405 454355.9 12 + 112.0401 1677693.4 46 + 142.051 28500606 793 + 146.0645 653066.3 18 + 148.0438 35889944 999 + 190.0543 25707658 715 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211853.txt b/Eawag/MSBNK-Eawag-EQ01211853.txt new file mode 100644 index 00000000000..311b1c70424 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211853.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01211853 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.459 min +MS$FOCUSED_ION: BASE_PEAK 190.0542 +MS$FOCUSED_ION: PRECURSOR_M/Z 190.0543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9400000000-86de0fd73512739563f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.51 + 71.0502 C4H7O- 1 71.0502 0.05 + 84.0455 C4H6NO- 1 84.0455 -0.31 + 98.0611 C5H8NO- 1 98.0611 -0.16 + 100.0405 C4H6NO2- 1 100.0404 0.93 + 112.0405 C5H6NO2- 1 112.0404 0.56 + 142.051 C6H8NO3- 1 142.051 0.1 + 148.0438 C5H10NO2S- 1 148.0438 0.16 + 190.0541 C7H12NO3S- 1 190.0543 -1.14 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 46.9961 51506016 999 + 71.0502 498292.2 9 + 84.0455 7551253 146 + 98.0611 5543833 107 + 100.0405 854365.4 16 + 112.0405 2639292.2 51 + 142.051 11313091 219 + 148.0438 16922852 328 + 190.0541 2140791.2 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211854.txt b/Eawag/MSBNK-Eawag-EQ01211854.txt new file mode 100644 index 00000000000..5753024e9df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211854.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01211854 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.459 min +MS$FOCUSED_ION: BASE_PEAK 190.0542 +MS$FOCUSED_ION: PRECURSOR_M/Z 190.0543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-211e5d88113a3d6d0ef4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.35 + 71.0502 C4H7O- 1 71.0502 -0.59 + 84.0454 C4H6NO- 1 84.0455 -0.49 + 98.0611 C5H8NO- 1 98.0611 -0.16 + 100.0408 C4H6NO2- 1 100.0404 3.76 + 112.0403 C5H6NO2- 1 112.0404 -0.47 + 142.051 C6H8NO3- 1 142.051 -0.11 + 148.044 C5H10NO2S- 1 148.0438 1.6 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 46.9961 57606648 999 + 71.0502 549402.1 9 + 84.0454 8671686 150 + 98.0611 2946815.2 51 + 100.0408 607199.4 10 + 112.0403 1728575.6 29 + 142.051 2088062.9 36 + 148.044 3238907.2 56 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211855.txt b/Eawag/MSBNK-Eawag-EQ01211855.txt new file mode 100644 index 00000000000..f7ebf1ea4e1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211855.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01211855 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.459 min +MS$FOCUSED_ION: BASE_PEAK 190.0542 +MS$FOCUSED_ION: PRECURSOR_M/Z 190.0543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-4cb6a84c9d00360a9743 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.27 + 57.0345 C3H5O- 1 57.0346 -1.75 + 71.0501 C4H7O- 1 71.0502 -2.31 + 84.0455 C4H6NO- 1 84.0455 -0.22 + 112.0403 C5H6NO2- 1 112.0404 -1.08 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 46.9961 53104056 999 + 57.0345 893915.6 16 + 71.0501 499188.1 9 + 84.0455 6757403.5 127 + 112.0403 326672.2 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211856.txt b/Eawag/MSBNK-Eawag-EQ01211856.txt new file mode 100644 index 00000000000..a2459e1cad8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211856.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01211856 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.459 min +MS$FOCUSED_ION: BASE_PEAK 190.0542 +MS$FOCUSED_ION: PRECURSOR_M/Z 190.0543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-e9198e3ecc6c1ebf73e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.35 + 57.0346 C3H5O- 1 57.0346 0.99 + 84.0455 C4H6NO- 1 84.0455 -0.13 + 98.0613 C5H8NO- 1 98.0611 1.4 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 46.9961 58802648 999 + 57.0346 1080096.1 18 + 84.0455 4488307 76 + 98.0613 273387.9 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211857.txt b/Eawag/MSBNK-Eawag-EQ01211857.txt new file mode 100644 index 00000000000..84198b80ea1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211857.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01211857 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.459 min +MS$FOCUSED_ION: BASE_PEAK 190.0542 +MS$FOCUSED_ION: PRECURSOR_M/Z 190.0543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-cfe599e98435395e07a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.51 + 57.0346 C3H5O- 1 57.0346 0.46 + 84.0453 C4H6NO- 1 84.0455 -1.67 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 46.9961 43032308 999 + 57.0346 793571.3 18 + 84.0453 881379.9 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211858.txt b/Eawag/MSBNK-Eawag-EQ01211858.txt new file mode 100644 index 00000000000..b00366a35b0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211858.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01211858 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.459 min +MS$FOCUSED_ION: BASE_PEAK 190.0542 +MS$FOCUSED_ION: PRECURSOR_M/Z 190.0543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-c45d67abf5abc9a1e86b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.43 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 46.9961 35987200 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01211859.txt b/Eawag/MSBNK-Eawag-EQ01211859.txt new file mode 100644 index 00000000000..46c3e8dda96 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01211859.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01211859 +RECORD_TITLE: N-Acetyl-L-Methionine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12118 +CH$NAME: N-Acetyl-L-Methionine +CH$NAME: N-Acetyl-DL-methionine +CH$NAME: 2-acetamido-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13NO3S +CH$EXACT_MASS: 191.061614276 +CH$SMILES: CC(=O)NC(CCSC)C(=O)O +CH$IUPAC: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) +CH$LINK: CHEBI 132958 +CH$LINK: PUBCHEM CID:6180 +CH$LINK: INCHIKEY XUYPXLNMDZIRQH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-215 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.459 min +MS$FOCUSED_ION: BASE_PEAK 190.0542 +MS$FOCUSED_ION: PRECURSOR_M/Z 190.0543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-c45d67abf5abc9a1e86b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9961 CH3S- 1 46.9961 -0.27 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 46.9961 21979098 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01213001.txt b/Eawag/MSBNK-Eawag-EQ01213001.txt new file mode 100644 index 00000000000..5ff9a284c3e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01213001.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01213001 +RECORD_TITLE: Eutylone; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12130 +CH$NAME: Eutylone +CH$NAME: 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17NO3 +CH$EXACT_MASS: 235.120843404 +CH$SMILES: CCC(C(=O)C1=CC2=C(C=C1)OCO2)NCC +CH$IUPAC: InChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3 +CH$LINK: PUBCHEM CID:57360686 +CH$LINK: INCHIKEY YERSNXHEOIYEGX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-262 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.364 min +MS$FOCUSED_ION: BASE_PEAK 236.1279 +MS$FOCUSED_ION: PRECURSOR_M/Z 236.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0090000000-96cccc117fdb4f42cb41 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0962 C5H12N+ 1 86.0964 -2.27 + 188.1067 C12H14NO+ 1 188.107 -1.63 + 191.0702 C11H11O3+ 1 191.0703 -0.2 + 218.1177 C13H16NO2+ 1 218.1176 0.61 + 236.1281 C13H18NO3+ 1 236.1281 0.11 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 86.0962 8665543 9 + 188.1067 17365332 18 + 191.0702 20504134 21 + 218.1177 85264504 91 + 236.1281 932883008 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01213002.txt b/Eawag/MSBNK-Eawag-EQ01213002.txt new file mode 100644 index 00000000000..15136e23285 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01213002.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01213002 +RECORD_TITLE: Eutylone; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12130 +CH$NAME: Eutylone +CH$NAME: 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17NO3 +CH$EXACT_MASS: 235.120843404 +CH$SMILES: CCC(C(=O)C1=CC2=C(C=C1)OCO2)NCC +CH$IUPAC: InChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3 +CH$LINK: PUBCHEM CID:57360686 +CH$LINK: INCHIKEY YERSNXHEOIYEGX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-262 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.364 min +MS$FOCUSED_ION: BASE_PEAK 236.1279 +MS$FOCUSED_ION: PRECURSOR_M/Z 236.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kr-0590000000-4229e7f22d0b2dae7ee8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0964 C5H12N+ 1 86.0964 -0.14 + 149.0233 C8H5O3+ 1 149.0233 -0.11 + 160.0753 C10H10NO+ 1 160.0757 -2.25 + 161.0597 C10H9O2+ 1 161.0597 -0.29 + 163.0755 C10H11O2+ 1 163.0754 0.77 + 188.107 C12H14NO+ 1 188.107 0 + 189.0783 C11H11NO2+ 1 189.0784 -0.59 + 190.0867 C11H12NO2+ 1 190.0863 2.08 + 191.0703 C11H11O3+ 1 191.0703 0.28 + 218.1176 C13H16NO2+ 1 218.1176 0.33 + 236.1282 C13H18NO3+ 1 236.1281 0.36 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 86.0964 55772676 148 + 149.0233 7842838.5 20 + 160.0753 2174806.8 5 + 161.0597 34605012 91 + 163.0755 16864660 44 + 188.107 197648480 525 + 189.0783 31714068 84 + 190.0867 10369222 27 + 191.0703 82963720 220 + 218.1176 376092992 999 + 236.1282 271050912 719 +// diff --git a/Eawag/MSBNK-Eawag-EQ01213003.txt b/Eawag/MSBNK-Eawag-EQ01213003.txt new file mode 100644 index 00000000000..c81b6b4b15d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01213003.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ01213003 +RECORD_TITLE: Eutylone; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12130 +CH$NAME: Eutylone +CH$NAME: 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17NO3 +CH$EXACT_MASS: 235.120843404 +CH$SMILES: CCC(C(=O)C1=CC2=C(C=C1)OCO2)NCC +CH$IUPAC: InChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3 +CH$LINK: PUBCHEM CID:57360686 +CH$LINK: INCHIKEY YERSNXHEOIYEGX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-262 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.364 min +MS$FOCUSED_ION: BASE_PEAK 236.1279 +MS$FOCUSED_ION: PRECURSOR_M/Z 236.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0920000000-ec460a6712b5f4c0b099 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0964 C5H12N+ 1 86.0964 -0.23 + 105.0699 C8H9+ 1 105.0699 -0.07 + 133.065 C9H9O+ 1 133.0648 1.49 + 135.0443 C8H7O2+ 1 135.0441 1.55 + 145.0646 C10H9O+ 1 145.0648 -1.25 + 149.0233 C8H5O3+ 1 149.0233 0.09 + 159.0675 C10H9NO+ 1 159.0679 -2.47 + 160.0759 C10H10NO+ 1 160.0757 1.09 + 160.1118 C11H14N+ 1 160.1121 -1.82 + 161.0596 C10H9O2+ 1 161.0597 -0.48 + 163.0753 C10H11O2+ 1 163.0754 -0.16 + 173.0837 C11H11NO+ 1 173.0835 1.2 + 174.055 C10H8NO2+ 1 174.055 0.2 + 188.1069 C12H14NO+ 1 188.107 -0.41 + 189.0784 C11H11NO2+ 1 189.0784 -0.26 + 190.0864 C11H12NO2+ 1 190.0863 0.96 + 191.0703 C11H11O3+ 1 191.0703 0.36 + 218.1176 C13H16NO2+ 1 218.1176 0.12 + 236.1284 C13H18NO3+ 1 236.1281 1.01 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 86.0964 58324848 178 + 105.0699 3056042.2 9 + 133.065 13731545 41 + 135.0443 6819737.5 20 + 145.0646 2499501.5 7 + 149.0233 19806524 60 + 159.0675 1985323.4 6 + 160.0759 16911082 51 + 160.1118 16389236 50 + 161.0596 59152632 180 + 163.0753 32972298 100 + 173.0837 3587863.5 10 + 174.055 5257505 16 + 188.1069 326779520 999 + 189.0784 133984288 409 + 190.0864 24256654 74 + 191.0703 32836052 100 + 218.1176 171894320 525 + 236.1284 20110770 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ01213004.txt b/Eawag/MSBNK-Eawag-EQ01213004.txt new file mode 100644 index 00000000000..9c50bf3abe4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01213004.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ01213004 +RECORD_TITLE: Eutylone; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12130 +CH$NAME: Eutylone +CH$NAME: 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17NO3 +CH$EXACT_MASS: 235.120843404 +CH$SMILES: CCC(C(=O)C1=CC2=C(C=C1)OCO2)NCC +CH$IUPAC: InChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3 +CH$LINK: PUBCHEM CID:57360686 +CH$LINK: INCHIKEY YERSNXHEOIYEGX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-262 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.364 min +MS$FOCUSED_ION: BASE_PEAK 236.1279 +MS$FOCUSED_ION: PRECURSOR_M/Z 236.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-01f9ad0887b7cf936d5a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -1.04 + 86.0964 C5H12N+ 1 86.0964 -0.14 + 105.0698 C8H9+ 1 105.0699 -0.65 + 117.0698 C9H9+ 1 117.0699 -0.78 + 132.0806 C9H10N+ 1 132.0808 -1.32 + 133.0648 C9H9O+ 1 133.0648 0.23 + 135.0438 C8H7O2+ 1 135.0441 -1.95 + 145.0647 C10H9O+ 1 145.0648 -0.73 + 149.0232 C8H5O3+ 1 149.0233 -0.93 + 159.0683 C10H9NO+ 1 159.0679 2.71 + 160.0757 C10H10NO+ 1 160.0757 0.33 + 160.112 C11H14N+ 1 160.1121 -0.77 + 161.06 C10H9O2+ 1 161.0597 1.99 + 163.0751 C10H11O2+ 1 163.0754 -1.66 + 173.0835 C11H11NO+ 1 173.0835 -0.04 + 174.0551 C10H8NO2+ 1 174.055 0.55 + 188.107 C12H14NO+ 1 188.107 -0.17 + 189.0784 C11H11NO2+ 1 189.0784 -0.02 + 190.0867 C11H12NO2+ 1 190.0863 2.32 + 191.0704 C11H11O3+ 1 191.0703 0.84 + 203.094 C12H13NO2+ 1 203.0941 -0.2 + 218.1174 C13H16NO2+ 1 218.1176 -0.64 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 58.0651 3762226.5 18 + 86.0964 47485152 235 + 105.0698 15876683 78 + 117.0698 5358246 26 + 132.0806 6152867 30 + 133.0648 23535922 116 + 135.0438 15939262 79 + 145.0647 6277463.5 31 + 149.0232 32132962 159 + 159.0683 8919400 44 + 160.0757 34253216 170 + 160.112 46626036 231 + 161.06 37605364 186 + 163.0751 15628618 77 + 173.0835 18925368 93 + 174.0551 38932200 193 + 188.107 201218720 999 + 189.0784 152964192 759 + 190.0867 8628889 42 + 191.0704 3162497 15 + 203.094 2712561 13 + 218.1174 32131846 159 +// diff --git a/Eawag/MSBNK-Eawag-EQ01213005.txt b/Eawag/MSBNK-Eawag-EQ01213005.txt new file mode 100644 index 00000000000..5381be8df34 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01213005.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ01213005 +RECORD_TITLE: Eutylone; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12130 +CH$NAME: Eutylone +CH$NAME: 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17NO3 +CH$EXACT_MASS: 235.120843404 +CH$SMILES: CCC(C(=O)C1=CC2=C(C=C1)OCO2)NCC +CH$IUPAC: InChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3 +CH$LINK: PUBCHEM CID:57360686 +CH$LINK: INCHIKEY YERSNXHEOIYEGX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-262 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.364 min +MS$FOCUSED_ION: BASE_PEAK 236.1279 +MS$FOCUSED_ION: PRECURSOR_M/Z 236.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0079-0900000000-1ca00984fadbb116080d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -1 + 58.0652 C3H8N+ 1 58.0651 0.66 + 65.0387 C5H5+ 1 65.0386 1.61 + 79.0544 C6H7+ 1 79.0542 2.21 + 86.0964 C5H12N+ 1 86.0964 0.13 + 105.0699 C8H9+ 1 105.0699 0 + 115.054 C9H7+ 1 115.0542 -1.94 + 117.0575 C8H7N+ 1 117.0573 1.92 + 117.0698 C9H9+ 1 117.0699 -0.52 + 121.0285 C7H5O2+ 1 121.0284 0.45 + 131.0728 C9H9N+ 1 131.073 -1.34 + 132.0806 C9H10N+ 1 132.0808 -0.98 + 133.0649 C9H9O+ 1 133.0648 0.69 + 135.0439 C8H7O2+ 1 135.0441 -1.16 + 144.0807 C10H10N+ 1 144.0808 -0.25 + 145.0522 C9H7NO+ 1 145.0522 0.03 + 145.065 C10H9O+ 1 145.0648 1.17 + 145.0886 C10H11N+ 1 145.0886 -0.34 + 149.0231 C8H5O3+ 1 149.0233 -1.55 + 159.068 C10H9NO+ 1 159.0679 0.6 + 160.0757 C10H10NO+ 1 160.0757 -0.24 + 160.112 C11H14N+ 1 160.1121 -0.2 + 161.0463 C9H7NO2+ 1 161.0471 -4.91 + 163.0755 C10H11O2+ 1 163.0754 0.77 + 172.0761 C11H10NO+ 1 172.0757 2.52 + 173.0836 C11H11NO+ 1 173.0835 0.58 + 174.0549 C10H8NO2+ 1 174.055 -0.15 + 188.1069 C12H14NO+ 1 188.107 -0.25 + 189.0783 C11H11NO2+ 1 189.0784 -0.43 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 55.0178 2954383.5 25 + 58.0652 10019956 85 + 65.0387 3185091.5 27 + 79.0544 5410266 45 + 86.0964 46258888 393 + 105.0699 41301532 351 + 115.054 9012915 76 + 117.0575 5624275.5 47 + 117.0698 11823558 100 + 121.0285 5957628 50 + 131.0728 9496061 80 + 132.0806 20062806 170 + 133.0649 28297906 240 + 135.0439 27159586 230 + 144.0807 1765581.5 15 + 145.0522 3638578.8 30 + 145.065 4277511.5 36 + 145.0886 20410300 173 + 149.0231 43947704 373 + 159.068 17314796 147 + 160.0757 43039172 365 + 160.112 69377048 589 + 161.0463 5504696 46 + 163.0755 3843490.8 32 + 172.0761 3958279 33 + 173.0836 30087070 255 + 174.0549 117532744 999 + 188.1069 96050704 816 + 189.0783 111006624 943 +// diff --git a/Eawag/MSBNK-Eawag-EQ01213006.txt b/Eawag/MSBNK-Eawag-EQ01213006.txt new file mode 100644 index 00000000000..371316a85f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01213006.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ01213006 +RECORD_TITLE: Eutylone; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12130 +CH$NAME: Eutylone +CH$NAME: 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17NO3 +CH$EXACT_MASS: 235.120843404 +CH$SMILES: CCC(C(=O)C1=CC2=C(C=C1)OCO2)NCC +CH$IUPAC: InChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3 +CH$LINK: PUBCHEM CID:57360686 +CH$LINK: INCHIKEY YERSNXHEOIYEGX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-262 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.364 min +MS$FOCUSED_ION: BASE_PEAK 236.1279 +MS$FOCUSED_ION: PRECURSOR_M/Z 236.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00ds-1900000000-e2fd7de34d668191bf48 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.81 + 58.065 C3H8N+ 1 58.0651 -1.7 + 65.0386 C5H5+ 1 65.0386 -0.38 + 77.0388 C6H5+ 1 77.0386 2.76 + 79.054 C6H7+ 1 79.0542 -2.52 + 86.0964 C5H12N+ 1 86.0964 -0.67 + 91.0543 C7H7+ 1 91.0542 0.34 + 95.0494 C6H7O+ 1 95.0491 2.99 + 103.0542 C8H7+ 1 103.0542 -0.18 + 105.0698 C8H9+ 1 105.0699 -0.94 + 115.054 C9H7+ 1 115.0542 -1.74 + 116.0495 C8H6N+ 1 116.0495 -0.11 + 117.0573 C8H7N+ 1 117.0573 0.42 + 117.0698 C9H9+ 1 117.0699 -0.45 + 118.0649 C8H8N+ 1 118.0651 -2.02 + 121.0282 C7H5O2+ 1 121.0284 -2.07 + 130.0646 C9H8N+ 1 130.0651 -3.83 + 131.0726 C9H9N+ 1 131.073 -2.39 + 132.0808 C9H10N+ 1 132.0808 0.18 + 133.0646 C9H9O+ 1 133.0648 -1.72 + 134.0602 C8H8NO+ 1 134.06 1.17 + 135.0442 C8H7O2+ 1 135.0441 0.76 + 144.0438 C9H6NO+ 1 144.0444 -4.33 + 144.0807 C10H10N+ 1 144.0808 -0.57 + 145.0522 C9H7NO+ 1 145.0522 0.03 + 145.0885 C10H11N+ 1 145.0886 -0.55 + 146.0597 C9H8NO+ 1 146.06 -2.36 + 149.023 C8H5O3+ 1 149.0233 -2.06 + 154.0652 C11H8N+ 1 154.0651 0.59 + 155.0729 C11H9N+ 1 155.073 -0.58 + 159.0679 C10H9NO+ 1 159.0679 0.41 + 160.0755 C10H10NO+ 1 160.0757 -1.01 + 160.1118 C11H14N+ 1 160.1121 -1.44 + 161.0601 C10H9O2+ 1 161.0597 2.74 + 172.076 C11H10NO+ 1 172.0757 2.07 + 173.0834 C11H11NO+ 1 173.0835 -0.66 + 174.055 C10H8NO2+ 1 174.055 0.03 + 188.107 C12H14NO+ 1 188.107 0.16 + 189.0783 C11H11NO2+ 1 189.0784 -0.75 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 55.0179 3933881.2 28 + 58.065 13360401 95 + 65.0386 16029237 114 + 77.0388 3483493.8 24 + 79.054 13819495 98 + 86.0964 32048144 228 + 91.0543 7044729.5 50 + 95.0494 2045091.5 14 + 103.0542 8055275 57 + 105.0698 44575832 317 + 115.054 16653026 118 + 116.0495 3780539.2 26 + 117.0573 22031638 156 + 117.0698 12445894 88 + 118.0649 3877579.2 27 + 121.0282 14867187 105 + 130.0646 9243104 65 + 131.0726 10245949 72 + 132.0808 27959320 199 + 133.0646 15456276 110 + 134.0602 2033975.8 14 + 135.0442 20051094 142 + 144.0438 2112650.2 15 + 144.0807 5648137 40 + 145.0522 6009143 42 + 145.0885 40063136 285 + 146.0597 4199260 29 + 149.023 31692186 225 + 154.0652 5466148.5 38 + 155.0729 2139250.2 15 + 159.0679 10337888 73 + 160.0755 25618452 182 + 160.1118 36532144 260 + 161.0601 7213887.5 51 + 172.076 4048423.8 28 + 173.0834 19761288 140 + 174.055 140332096 999 + 188.107 21123126 150 + 189.0783 38930160 277 +// diff --git a/Eawag/MSBNK-Eawag-EQ01213007.txt b/Eawag/MSBNK-Eawag-EQ01213007.txt new file mode 100644 index 00000000000..e5327acaf58 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01213007.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-Eawag-EQ01213007 +RECORD_TITLE: Eutylone; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12130 +CH$NAME: Eutylone +CH$NAME: 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17NO3 +CH$EXACT_MASS: 235.120843404 +CH$SMILES: CCC(C(=O)C1=CC2=C(C=C1)OCO2)NCC +CH$IUPAC: InChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3 +CH$LINK: PUBCHEM CID:57360686 +CH$LINK: INCHIKEY YERSNXHEOIYEGX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-262 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.364 min +MS$FOCUSED_ION: BASE_PEAK 236.1279 +MS$FOCUSED_ION: PRECURSOR_M/Z 236.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-4900000000-2a00f7bacf2ab6454dfc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.99 + 53.0387 C4H5+ 1 53.0386 2.41 + 55.0178 C3H3O+ 1 55.0178 0.04 + 58.0652 C3H8N+ 1 58.0651 1.06 + 65.0386 C5H5+ 1 65.0386 0.09 + 77.0385 C6H5+ 1 77.0386 -0.41 + 79.0542 C6H7+ 1 79.0542 -0.4 + 86.0964 C5H12N+ 1 86.0964 -0.76 + 89.0386 C7H5+ 1 89.0386 -0.07 + 90.0465 C7H6+ 1 90.0464 1.07 + 91.0542 C7H7+ 1 91.0542 0.26 + 95.0491 C6H7O+ 1 95.0491 -0.87 + 103.0413 C7H5N+ 1 103.0417 -2.96 + 103.0541 C8H7+ 1 103.0542 -1.44 + 104.0494 C7H6N+ 1 104.0495 -0.28 + 105.0698 C8H9+ 1 105.0699 -1.09 + 115.0544 C9H7+ 1 115.0542 1.11 + 116.0495 C8H6N+ 1 116.0495 0.35 + 117.0573 C8H7N+ 1 117.0573 0.36 + 118.0649 C8H8N+ 1 118.0651 -2.28 + 121.0285 C7H5O2+ 1 121.0284 0.64 + 130.0651 C9H8N+ 1 130.0651 -0.43 + 131.0733 C9H9N+ 1 131.073 2.61 + 132.0807 C9H10N+ 1 132.0808 -0.29 + 134.0601 C8H8NO+ 1 134.06 0.37 + 135.0443 C8H7O2+ 1 135.0441 2.11 + 144.0443 C9H6NO+ 1 144.0444 -0.83 + 144.0808 C10H10N+ 1 144.0808 0.06 + 145.0289 C9H5O2+ 1 145.0284 3.33 + 145.0524 C9H7NO+ 1 145.0522 0.98 + 145.0885 C10H11N+ 1 145.0886 -0.76 + 146.0603 C9H8NO+ 1 146.06 1.82 + 154.0656 C11H8N+ 1 154.0651 3.07 + 158.06 C10H8NO+ 1 158.06 -0.37 + 159.0675 C10H9NO+ 1 159.0679 -2.08 + 160.0393 C9H6NO2+ 1 160.0393 -0.1 + 160.1122 C11H14N+ 1 160.1121 0.85 + 172.0757 C11H10NO+ 1 172.0757 0.12 + 173.0833 C11H11NO+ 1 173.0835 -1.36 + 174.0549 C10H8NO2+ 1 174.055 -0.24 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 51.0229 3245343 48 + 53.0387 2525976 38 + 55.0178 3581049.2 53 + 58.0652 12287782 185 + 65.0386 66334184 999 + 77.0385 14813730 223 + 79.0542 23792130 358 + 86.0964 11129655 167 + 89.0386 6094476.5 91 + 90.0465 5768300.5 86 + 91.0542 19772336 297 + 95.0491 10489114 157 + 103.0413 3420994.8 51 + 103.0541 15620903 235 + 104.0494 5641733 84 + 105.0698 18497326 278 + 115.0544 21220686 319 + 116.0495 31368678 472 + 117.0573 62102872 935 + 118.0649 16223835 244 + 121.0285 12470003 187 + 130.0651 28287272 426 + 131.0733 10077221 151 + 132.0807 9724117 146 + 134.0601 10335157 155 + 135.0443 9508155 143 + 144.0443 4729054.5 71 + 144.0808 12867218 193 + 145.0289 2654068.2 39 + 145.0524 6249020.5 94 + 145.0885 16980514 255 + 146.0603 5881287 88 + 154.0656 4887297 73 + 158.06 1937972 29 + 159.0675 1745228 26 + 160.0393 5400384.5 81 + 160.1122 2756137.2 41 + 172.0757 4432996.5 66 + 173.0833 2153086.8 32 + 174.0549 59113404 890 +// diff --git a/Eawag/MSBNK-Eawag-EQ01213008.txt b/Eawag/MSBNK-Eawag-EQ01213008.txt new file mode 100644 index 00000000000..3a9f9ae25da --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01213008.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ01213008 +RECORD_TITLE: Eutylone; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12130 +CH$NAME: Eutylone +CH$NAME: 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17NO3 +CH$EXACT_MASS: 235.120843404 +CH$SMILES: CCC(C(=O)C1=CC2=C(C=C1)OCO2)NCC +CH$IUPAC: InChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3 +CH$LINK: PUBCHEM CID:57360686 +CH$LINK: INCHIKEY YERSNXHEOIYEGX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-262 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.364 min +MS$FOCUSED_ION: BASE_PEAK 236.1279 +MS$FOCUSED_ION: PRECURSOR_M/Z 236.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9600000000-7a30e3c68bfaa43859df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.99 + 53.0386 C4H5+ 1 53.0386 0.11 + 58.0653 C3H8N+ 1 58.0651 2.17 + 63.023 C5H3+ 1 63.0229 1.28 + 65.0386 C5H5+ 1 65.0386 0.44 + 76.0307 C6H4+ 1 76.0308 -0.67 + 77.0386 C6H5+ 1 77.0386 -0.01 + 78.0465 C6H6+ 1 78.0464 0.92 + 79.0542 C6H7+ 1 79.0542 0.28 + 86.0967 C5H12N+ 1 86.0964 2.69 + 89.0386 C7H5+ 1 89.0386 0.36 + 90.0464 C7H6+ 1 90.0464 -0.37 + 91.0543 C7H7+ 1 91.0542 0.67 + 92.0494 C6H6N+ 1 92.0495 -0.93 + 95.0492 C6H7O+ 1 95.0491 0.58 + 103.0415 C7H5N+ 1 103.0417 -1.19 + 103.0542 C8H7+ 1 103.0542 -0.47 + 104.0498 C7H6N+ 1 104.0495 3.46 + 105.0698 C8H9+ 1 105.0699 -0.43 + 115.0543 C9H7+ 1 115.0542 0.91 + 116.0495 C8H6N+ 1 116.0495 0.22 + 117.0573 C8H7N+ 1 117.0573 0.16 + 118.0652 C8H8N+ 1 118.0651 0.3 + 121.0286 C7H5O2+ 1 121.0284 1.71 + 130.065 C9H8N+ 1 130.0651 -1.13 + 131.0725 C9H9N+ 1 131.073 -3.21 + 134.0598 C8H8NO+ 1 134.06 -1.91 + 144.0812 C10H10N+ 1 144.0808 2.6 + 145.029 C9H5O2+ 1 145.0284 4.38 + 146.0603 C9H8NO+ 1 146.06 1.93 + 154.0655 C11H8N+ 1 154.0651 2.57 + 160.04 C9H6NO2+ 1 160.0393 4.39 + 174.0552 C10H8NO2+ 1 174.055 1.43 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 51.0229 12713947 151 + 53.0386 5838072 69 + 58.0653 6383756.5 75 + 63.023 6822297 81 + 65.0386 84004080 999 + 76.0307 3833014.8 45 + 77.0386 25031072 297 + 78.0465 2794807.5 33 + 79.0542 14970196 178 + 86.0967 3108908.2 36 + 89.0386 45656984 542 + 90.0464 14844559 176 + 91.0543 19419024 230 + 92.0494 2944798.5 35 + 95.0492 21326588 253 + 103.0415 3491394.5 41 + 103.0542 17001998 202 + 104.0498 8853758 105 + 105.0698 3514905.8 41 + 115.0543 16130517 191 + 116.0495 37367520 444 + 117.0573 43564832 518 + 118.0652 10395003 123 + 121.0286 5066671 60 + 130.065 21488740 255 + 131.0725 3090772 36 + 134.0598 9056843 107 + 144.0812 8083184.5 96 + 145.029 2750631.8 32 + 146.0603 1962090 23 + 154.0655 2923491.5 34 + 160.04 2486176.5 29 + 174.0552 6679394 79 +// diff --git a/Eawag/MSBNK-Eawag-EQ01213009.txt b/Eawag/MSBNK-Eawag-EQ01213009.txt new file mode 100644 index 00000000000..9bf204efd81 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01213009.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ01213009 +RECORD_TITLE: Eutylone; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12130 +CH$NAME: Eutylone +CH$NAME: 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17NO3 +CH$EXACT_MASS: 235.120843404 +CH$SMILES: CCC(C(=O)C1=CC2=C(C=C1)OCO2)NCC +CH$IUPAC: InChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3 +CH$LINK: PUBCHEM CID:57360686 +CH$LINK: INCHIKEY YERSNXHEOIYEGX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-262 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.364 min +MS$FOCUSED_ION: BASE_PEAK 236.1279 +MS$FOCUSED_ION: PRECURSOR_M/Z 236.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014r-9200000000-b1d852bfcd4a60d5c7c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.47 + 53.0387 C4H5+ 1 53.0386 1.84 + 63.0229 C5H3+ 1 63.0229 -0.53 + 65.0386 C5H5+ 1 65.0386 0.2 + 76.0307 C6H4+ 1 76.0308 -0.26 + 77.0385 C6H5+ 1 77.0386 -0.7 + 78.0464 C6H6+ 1 78.0464 0.04 + 79.0543 C6H7+ 1 79.0542 0.95 + 89.0386 C7H5+ 1 89.0386 -0.16 + 90.0463 C7H6+ 1 90.0464 -0.96 + 91.0543 C7H7+ 1 91.0542 0.59 + 95.0491 C6H7O+ 1 95.0491 -0.55 + 96.0443 C5H6NO+ 1 96.0444 -0.57 + 103.0543 C8H7+ 1 103.0542 0.56 + 104.0497 C7H6N+ 1 104.0495 2.43 + 115.0537 C9H7+ 1 115.0542 -4.79 + 116.0495 C8H6N+ 1 116.0495 0.61 + 117.0573 C8H7N+ 1 117.0573 0.1 + 130.0647 C9H8N+ 1 130.0651 -3.24 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 51.0229 26898702 390 + 53.0387 5434657 78 + 63.0229 20620268 299 + 65.0386 68834960 999 + 76.0307 9432912 136 + 77.0385 25101042 364 + 78.0464 4527775 65 + 79.0543 7602319 110 + 89.0386 63724992 924 + 90.0463 15732555 228 + 91.0543 12610280 183 + 95.0491 24879796 361 + 96.0443 2881923.2 41 + 103.0543 12939453 187 + 104.0497 5643372.5 81 + 115.0537 8031282.5 116 + 116.0495 14843546 215 + 117.0573 19313622 280 + 130.0647 9757041 141 +// diff --git a/Eawag/MSBNK-Eawag-EQ01214201.txt b/Eawag/MSBNK-Eawag-EQ01214201.txt new file mode 100644 index 00000000000..07c37b5bde8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01214201.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01214201 +RECORD_TITLE: Bakuchiol; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12142 +CH$NAME: Bakuchiol +CH$NAME: 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENyl)phenol +CH$NAME: 4-(3-ethenyl-3,7-dimethylocta-1,6-dienyl)phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24O +CH$EXACT_MASS: 256.182715388 +CH$SMILES: CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C +CH$IUPAC: InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3 +CH$LINK: PUBCHEM CID:500216 +CH$LINK: INCHIKEY LFYJSSARVMHQJB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-283 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.159 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 257.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0980000000-977d38490e76169d3e4e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0702 C6H9+ 1 81.0699 3.84 + 95.0853 C7H11+ 1 95.0855 -2.72 + 107.0491 C7H7O+ 1 107.0491 -0.46 + 109.1011 C8H13+ 1 109.1012 -0.5 + 121.0648 C8H9O+ 1 121.0648 0.32 + 123.1169 C9H15+ 1 123.1168 0.46 + 133.0642 C9H9O+ 1 133.0648 -4.47 + 137.1323 C10H17+ 1 137.1325 -1.03 + 147.0806 C10H11O+ 1 147.0804 1.19 + 149.1322 C11H17+ 1 149.1325 -2.13 + 151.1481 C11H19+ 1 151.1481 0.15 + 161.0963 C11H13O+ 1 161.0961 1.46 + 187.1123 C13H15O+ 1 187.1117 2.74 + 201.1273 C14H17O+ 1 201.1274 -0.67 + 257.19 C18H25O+ 1 257.19 -0.15 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 81.0702 3993.2 4 + 95.0853 6035.3 6 + 107.0491 745387.6 750 + 109.1011 34235 34 + 121.0648 15261.7 15 + 123.1169 24183.1 24 + 133.0642 8050.4 8 + 137.1323 23268.5 23 + 147.0806 8002 8 + 149.1322 24133.1 24 + 151.1481 112941.6 113 + 161.0963 15061.8 15 + 187.1123 14026.5 14 + 201.1273 19530.9 19 + 257.19 992576.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01214202.txt b/Eawag/MSBNK-Eawag-EQ01214202.txt new file mode 100644 index 00000000000..12c2173f521 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01214202.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01214202 +RECORD_TITLE: Bakuchiol; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12142 +CH$NAME: Bakuchiol +CH$NAME: 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENyl)phenol +CH$NAME: 4-(3-ethenyl-3,7-dimethylocta-1,6-dienyl)phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24O +CH$EXACT_MASS: 256.182715388 +CH$SMILES: CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C +CH$IUPAC: InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3 +CH$LINK: PUBCHEM CID:500216 +CH$LINK: INCHIKEY LFYJSSARVMHQJB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-283 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.159 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 257.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-b1554c26e1eecc863e44 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.07 C5H9+ 1 69.0699 1.31 + 81.0698 C6H9+ 1 81.0699 -1.06 + 95.0856 C7H11+ 1 95.0855 0.89 + 107.0491 C7H7O+ 1 107.0491 -0.1 + 109.1011 C8H13+ 1 109.1012 -0.5 + 121.0652 C8H9O+ 1 121.0648 3.47 + 123.1167 C9H15+ 1 123.1168 -1.03 + 133.0648 C9H9O+ 1 133.0648 0.23 + 137.1322 C10H17+ 1 137.1325 -1.81 + 147.0803 C10H11O+ 1 147.0804 -0.89 + 149.1326 C11H17+ 1 149.1325 0.63 + 151.1477 C11H19+ 1 151.1481 -2.78 + 161.0964 C11H13O+ 1 161.0961 2.03 + 187.1123 C13H15O+ 1 187.1117 2.82 + 257.1897 C18H25O+ 1 257.19 -1.21 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 69.07 8213.8 5 + 81.0698 28064.4 19 + 95.0856 21503.6 14 + 107.0491 1434450.9 999 + 109.1011 42144 29 + 121.0652 20116.2 14 + 123.1167 17296.6 12 + 133.0648 17993.8 12 + 137.1322 35948.8 25 + 147.0803 15100 10 + 149.1326 9819.3 6 + 151.1477 58548.2 40 + 161.0964 15764.4 10 + 187.1123 19273.3 13 + 257.1897 89880.2 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ01214203.txt b/Eawag/MSBNK-Eawag-EQ01214203.txt new file mode 100644 index 00000000000..7e57775deff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01214203.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01214203 +RECORD_TITLE: Bakuchiol; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12142 +CH$NAME: Bakuchiol +CH$NAME: 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENyl)phenol +CH$NAME: 4-(3-ethenyl-3,7-dimethylocta-1,6-dienyl)phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24O +CH$EXACT_MASS: 256.182715388 +CH$SMILES: CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C +CH$IUPAC: InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3 +CH$LINK: PUBCHEM CID:500216 +CH$LINK: INCHIKEY LFYJSSARVMHQJB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-283 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.159 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 257.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-f8493d50d9f8c8ac31b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.93 + 57.0699 C4H9+ 1 57.0699 -0.38 + 67.0541 C5H7+ 1 67.0542 -1.62 + 69.0699 C5H9+ 1 69.0699 -0.35 + 81.0698 C6H9+ 1 81.0699 -1.06 + 95.0856 C7H11+ 1 95.0855 0.65 + 107.0491 C7H7O+ 1 107.0491 -0.31 + 109.1013 C8H13+ 1 109.1012 0.9 + 121.0648 C8H9O+ 1 121.0648 -0.31 + 123.1168 C9H15+ 1 123.1168 -0.35 + 133.0647 C9H9O+ 1 133.0648 -0.8 + 137.1322 C10H17+ 1 137.1325 -2.36 + 145.0642 C10H9O+ 1 145.0648 -3.99 + 147.0803 C10H11O+ 1 147.0804 -1.1 + 151.148 C11H19+ 1 151.1481 -1.16 + 159.0802 C11H11O+ 1 159.0804 -1.53 + 161.0963 C11H13O+ 1 161.0961 1.08 + 173.0964 C12H13O+ 1 173.0961 2.06 + 187.1114 C13H15O+ 1 187.1117 -1.75 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 55.0543 10977.2 7 + 57.0699 5591.3 3 + 67.0541 8123 5 + 69.0699 16405.4 10 + 81.0698 54292.2 36 + 95.0856 44413.1 29 + 107.0491 1503998.8 999 + 109.1013 26284.4 17 + 121.0648 24734.6 16 + 123.1168 11206.9 7 + 133.0647 24934.2 16 + 137.1322 18992.3 12 + 145.0642 8977.9 5 + 147.0803 21554.4 14 + 151.148 15527.6 10 + 159.0802 16438.7 10 + 161.0963 12583.1 8 + 173.0964 16180.9 10 + 187.1114 11882.5 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01214204.txt b/Eawag/MSBNK-Eawag-EQ01214204.txt new file mode 100644 index 00000000000..721ab644db3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01214204.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01214204 +RECORD_TITLE: Bakuchiol; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12142 +CH$NAME: Bakuchiol +CH$NAME: 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENyl)phenol +CH$NAME: 4-(3-ethenyl-3,7-dimethylocta-1,6-dienyl)phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24O +CH$EXACT_MASS: 256.182715388 +CH$SMILES: CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C +CH$IUPAC: InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3 +CH$LINK: PUBCHEM CID:500216 +CH$LINK: INCHIKEY LFYJSSARVMHQJB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-283 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.159 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 257.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-1900000000-1a920304936f0ac462fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.32 + 67.0542 C5H7+ 1 67.0542 -0.02 + 69.0699 C5H9+ 1 69.0699 0.09 + 79.054 C6H7+ 1 79.0542 -2.33 + 81.0698 C6H9+ 1 81.0699 -0.4 + 93.0698 C7H9+ 1 93.0699 -0.93 + 95.0491 C6H7O+ 1 95.0491 -0.55 + 95.0855 C7H11+ 1 95.0855 -0.32 + 105.0698 C8H9+ 1 105.0699 -0.29 + 107.0491 C7H7O+ 1 107.0491 -0.31 + 109.1015 C8H13+ 1 109.1012 2.72 + 121.0649 C8H9O+ 1 121.0648 0.95 + 133.065 C9H9O+ 1 133.0648 1.26 + 147.0808 C10H11O+ 1 147.0804 2.12 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 55.0542 18625.4 12 + 67.0542 14398.7 9 + 69.0699 23255.2 15 + 79.054 20571.1 14 + 81.0698 63279.6 43 + 93.0698 16421.3 11 + 95.0491 10294.5 7 + 95.0855 47524 32 + 105.0698 14405.9 9 + 107.0491 1466154.8 999 + 109.1015 17978.3 12 + 121.0649 23390.6 15 + 133.065 30864.6 21 + 147.0808 18526.3 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01214205.txt b/Eawag/MSBNK-Eawag-EQ01214205.txt new file mode 100644 index 00000000000..4b653b286ed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01214205.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01214205 +RECORD_TITLE: Bakuchiol; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12142 +CH$NAME: Bakuchiol +CH$NAME: 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENyl)phenol +CH$NAME: 4-(3-ethenyl-3,7-dimethylocta-1,6-dienyl)phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24O +CH$EXACT_MASS: 256.182715388 +CH$SMILES: CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C +CH$IUPAC: InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3 +CH$LINK: PUBCHEM CID:500216 +CH$LINK: INCHIKEY LFYJSSARVMHQJB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-283 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.159 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 257.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-1900000000-f53246a5d95ebd598e03 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 1.12 + 55.0543 C4H7+ 1 55.0542 1.41 + 67.0543 C5H7+ 1 67.0542 0.43 + 69.0699 C5H9+ 1 69.0699 0.09 + 77.0388 C6H5+ 1 77.0386 3.26 + 79.0542 C6H7+ 1 79.0542 0.08 + 81.0699 C6H9+ 1 81.0699 0.64 + 91.0543 C7H7+ 1 91.0542 0.51 + 93.0699 C7H9+ 1 93.0699 0.13 + 95.049 C6H7O+ 1 95.0491 -1.43 + 95.0855 C7H11+ 1 95.0855 -0.16 + 105.0697 C8H9+ 1 105.0699 -2.1 + 107.0491 C7H7O+ 1 107.0491 -0.24 + 109.0648 C7H9O+ 1 109.0648 0.21 + 121.0649 C8H9O+ 1 121.0648 0.7 + 133.0648 C9H9O+ 1 133.0648 0.23 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 53.0386 16569.4 12 + 55.0543 17066.4 12 + 67.0543 17744.8 12 + 69.0699 10261 7 + 77.0388 15676 11 + 79.0542 57195.4 41 + 81.0699 62106.8 45 + 91.0543 18880.3 13 + 93.0699 18448.2 13 + 95.049 36921.5 26 + 95.0855 25414.4 18 + 105.0697 18284.9 13 + 107.0491 1377678.1 999 + 109.0648 8723.1 6 + 121.0649 22941.7 16 + 133.0648 17998.9 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ01214206.txt b/Eawag/MSBNK-Eawag-EQ01214206.txt new file mode 100644 index 00000000000..7e81afc08bd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01214206.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01214206 +RECORD_TITLE: Bakuchiol; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12142 +CH$NAME: Bakuchiol +CH$NAME: 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENyl)phenol +CH$NAME: 4-(3-ethenyl-3,7-dimethylocta-1,6-dienyl)phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24O +CH$EXACT_MASS: 256.182715388 +CH$SMILES: CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C +CH$IUPAC: InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3 +CH$LINK: PUBCHEM CID:500216 +CH$LINK: INCHIKEY LFYJSSARVMHQJB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-283 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.159 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 257.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-3900000000-3c75135003b2cac79bdc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.76 + 55.0178 C3H3O+ 1 55.0178 -0.09 + 55.0543 C4H7+ 1 55.0542 0.51 + 67.0543 C5H7+ 1 67.0542 1.23 + 69.0699 C5H9+ 1 69.0699 -0.02 + 77.0385 C6H5+ 1 77.0386 -1.3 + 79.0542 C6H7+ 1 79.0542 -0.21 + 81.07 C6H9+ 1 81.0699 2.05 + 91.0543 C7H7+ 1 91.0542 0.42 + 93.0697 C7H9+ 1 93.0699 -1.51 + 95.0492 C6H7O+ 1 95.0491 0.1 + 95.0857 C7H11+ 1 95.0855 1.61 + 103.0545 C8H7+ 1 103.0542 2.34 + 105.0695 C8H9+ 1 105.0699 -3.41 + 107.0491 C7H7O+ 1 107.0491 -0.17 + 133.0648 C9H9O+ 1 133.0648 0.23 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 53.0386 28199.8 25 + 55.0178 8263.6 7 + 55.0543 17627.2 16 + 67.0543 31495.2 28 + 69.0699 7854.1 7 + 77.0385 35832.7 32 + 79.0542 119054.1 109 + 81.07 59114.5 54 + 91.0543 25378.9 23 + 93.0697 18542.6 17 + 95.0492 99877.9 91 + 95.0857 17850.8 16 + 103.0545 7865.1 7 + 105.0695 33213.9 30 + 107.0491 1089196.5 999 + 133.0648 16067.8 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ01214207.txt b/Eawag/MSBNK-Eawag-EQ01214207.txt new file mode 100644 index 00000000000..26cec2edf45 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01214207.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01214207 +RECORD_TITLE: Bakuchiol; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12142 +CH$NAME: Bakuchiol +CH$NAME: 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENyl)phenol +CH$NAME: 4-(3-ethenyl-3,7-dimethylocta-1,6-dienyl)phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24O +CH$EXACT_MASS: 256.182715388 +CH$SMILES: CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C +CH$IUPAC: InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3 +CH$LINK: PUBCHEM CID:500216 +CH$LINK: INCHIKEY LFYJSSARVMHQJB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-283 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.159 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 257.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9500000000-792916f6528e84f3b017 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.85 + 53.0386 C4H5+ 1 53.0386 -0.25 + 55.0179 C3H3O+ 1 55.0178 1.08 + 55.0542 C4H7+ 1 55.0542 0.37 + 65.0386 C5H5+ 1 65.0386 -0.27 + 67.0544 C5H7+ 1 67.0542 2.25 + 77.0385 C6H5+ 1 77.0386 -0.61 + 79.0542 C6H7+ 1 79.0542 -0.59 + 81.0336 C5H5O+ 1 81.0335 1.02 + 81.0698 C6H9+ 1 81.0699 -0.68 + 91.0542 C7H7+ 1 91.0542 -0.75 + 94.0414 C6H6O+ 1 94.0413 0.97 + 95.0491 C6H7O+ 1 95.0491 -0.39 + 103.0543 C8H7+ 1 103.0542 0.56 + 105.0699 C8H9+ 1 105.0699 0.15 + 107.0491 C7H7O+ 1 107.0491 -0.39 + 115.0541 C9H7+ 1 115.0542 -1.14 + 145.0646 C10H9O+ 1 145.0648 -1.46 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 51.023 30696.8 65 + 53.0386 86115.8 183 + 55.0179 51494.3 109 + 55.0542 20576.5 43 + 65.0386 15314.2 32 + 67.0544 22225.2 47 + 77.0385 120500 256 + 79.0542 135401.4 288 + 81.0336 14265.8 30 + 81.0698 17252.4 36 + 91.0542 38937.7 83 + 94.0414 17688.3 37 + 95.0491 236878.9 505 + 103.0543 17011.3 36 + 105.0699 15459.2 32 + 107.0491 468453.8 999 + 115.0541 11886.4 25 + 145.0646 7195.3 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ01214208.txt b/Eawag/MSBNK-Eawag-EQ01214208.txt new file mode 100644 index 00000000000..b2204305cb2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01214208.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01214208 +RECORD_TITLE: Bakuchiol; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12142 +CH$NAME: Bakuchiol +CH$NAME: 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENyl)phenol +CH$NAME: 4-(3-ethenyl-3,7-dimethylocta-1,6-dienyl)phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24O +CH$EXACT_MASS: 256.182715388 +CH$SMILES: CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C +CH$IUPAC: InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3 +CH$LINK: PUBCHEM CID:500216 +CH$LINK: INCHIKEY LFYJSSARVMHQJB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-283 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.159 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 257.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0kbb-9100000000-ee1b0f2880867ecb39ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.13 + 53.0386 C4H5+ 1 53.0386 -0.18 + 55.0178 C3H3O+ 1 55.0178 -0.3 + 55.0542 C4H7+ 1 55.0542 -0.46 + 65.0387 C5H5+ 1 65.0386 2.43 + 67.0543 C5H7+ 1 67.0542 1.8 + 77.0386 C6H5+ 1 77.0386 0.29 + 79.0543 C6H7+ 1 79.0542 0.85 + 81.0334 C5H5O+ 1 81.0335 -1.14 + 91.0541 C7H7+ 1 91.0542 -1.76 + 94.0417 C6H6O+ 1 94.0413 3.65 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 105.0701 C8H9+ 1 105.0699 2.4 + 107.0492 C7H7O+ 1 107.0491 0.61 + 115.0546 C9H7+ 1 115.0542 3.17 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 51.0229 107706 448 + 53.0386 89106.1 370 + 55.0178 52565.2 218 + 55.0542 6920.1 28 + 65.0387 21497 89 + 67.0543 10008.3 41 + 77.0386 121004.2 503 + 79.0543 55933.7 232 + 81.0334 17743.5 73 + 91.0541 36539.2 152 + 94.0417 10380.8 43 + 95.0491 240093.6 999 + 105.0701 8251.3 34 + 107.0492 117370.2 488 + 115.0546 16603.1 69 +// diff --git a/Eawag/MSBNK-Eawag-EQ01214209.txt b/Eawag/MSBNK-Eawag-EQ01214209.txt new file mode 100644 index 00000000000..c1b2e04be77 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01214209.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01214209 +RECORD_TITLE: Bakuchiol; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12142 +CH$NAME: Bakuchiol +CH$NAME: 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENyl)phenol +CH$NAME: 4-(3-ethenyl-3,7-dimethylocta-1,6-dienyl)phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24O +CH$EXACT_MASS: 256.182715388 +CH$SMILES: CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C +CH$IUPAC: InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3 +CH$LINK: PUBCHEM CID:500216 +CH$LINK: INCHIKEY LFYJSSARVMHQJB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-283 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.159 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 257.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udj-9000000000-bdacb2130853adfa6fd9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.06 + 51.0229 C4H3+ 1 51.0229 -0.77 + 53.0386 C4H5+ 1 53.0386 0.25 + 55.0178 C3H3O+ 1 55.0178 -0.44 + 63.023 C5H3+ 1 63.0229 0.5 + 65.0385 C5H5+ 1 65.0386 -0.62 + 77.0386 C6H5+ 1 77.0386 -0.21 + 79.0542 C6H7+ 1 79.0542 -0.11 + 81.0336 C5H5O+ 1 81.0335 1.12 + 91.054 C7H7+ 1 91.0542 -2.17 + 95.0491 C6H7O+ 1 95.0491 -0.63 + 103.0544 C8H7+ 1 103.0542 1.75 + 107.049 C7H7O+ 1 107.0491 -1.1 + 115.0542 C9H7+ 1 115.0542 -0.61 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 50.0151 23312.1 153 + 51.0229 127317.2 840 + 53.0386 60578.9 399 + 55.0178 29091.4 191 + 63.023 14411 95 + 65.0385 30212.9 199 + 77.0386 68817.6 454 + 79.0542 24310.5 160 + 81.0336 11688.1 77 + 91.054 27154.1 179 + 95.0491 151367.8 999 + 103.0544 8409 55 + 107.049 27875.8 183 + 115.0542 15812 104 +// diff --git a/Eawag/MSBNK-Eawag-EQ01214251.txt b/Eawag/MSBNK-Eawag-EQ01214251.txt new file mode 100644 index 00000000000..b7c5da72da1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01214251.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01214251 +RECORD_TITLE: Bakuchiol; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12142 +CH$NAME: Bakuchiol +CH$NAME: 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENyl)phenol +CH$NAME: 4-(3-ethenyl-3,7-dimethylocta-1,6-dienyl)phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24O +CH$EXACT_MASS: 256.182715388 +CH$SMILES: CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C +CH$IUPAC: InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3 +CH$LINK: PUBCHEM CID:500216 +CH$LINK: INCHIKEY LFYJSSARVMHQJB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-281 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.729 min +MS$FOCUSED_ION: BASE_PEAK 112.9857 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0090000000-73fc3e1f85fccfaaaab3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 172.0895 C12H12O- 1 172.0894 0.63 + 255.1754 C18H23O- 1 255.1754 -0.15 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 172.0895 10082.5 22 + 255.1754 454197.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01214252.txt b/Eawag/MSBNK-Eawag-EQ01214252.txt new file mode 100644 index 00000000000..829675a23d8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01214252.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01214252 +RECORD_TITLE: Bakuchiol; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12142 +CH$NAME: Bakuchiol +CH$NAME: 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENyl)phenol +CH$NAME: 4-(3-ethenyl-3,7-dimethylocta-1,6-dienyl)phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24O +CH$EXACT_MASS: 256.182715388 +CH$SMILES: CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C +CH$IUPAC: InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3 +CH$LINK: PUBCHEM CID:500216 +CH$LINK: INCHIKEY LFYJSSARVMHQJB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-281 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.729 min +MS$FOCUSED_ION: BASE_PEAK 112.9857 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ab9-0790000000-73fcc13f777d3bd97696 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 172.0893 C12H12O- 1 172.0894 -0.44 + 255.1754 C18H23O- 1 255.1754 -0.33 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 172.0893 165628.9 789 + 255.1754 209593.4 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01214253.txt b/Eawag/MSBNK-Eawag-EQ01214253.txt new file mode 100644 index 00000000000..cd14359649f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01214253.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01214253 +RECORD_TITLE: Bakuchiol; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12142 +CH$NAME: Bakuchiol +CH$NAME: 4-(3,7-DIMETHYL-3-VINYL-OCTA-1,6-DIENyl)phenol +CH$NAME: 4-(3-ethenyl-3,7-dimethylocta-1,6-dienyl)phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24O +CH$EXACT_MASS: 256.182715388 +CH$SMILES: CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C +CH$IUPAC: InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3 +CH$LINK: PUBCHEM CID:500216 +CH$LINK: INCHIKEY LFYJSSARVMHQJB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-281 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.729 min +MS$FOCUSED_ION: BASE_PEAK 112.9857 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-8dcd376949f12fc04ac9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.0811 C12H11O- 1 171.0815 -2.69 + 172.0894 C12H12O- 1 172.0894 0.1 + 255.1757 C18H23O- 1 255.1754 0.93 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 171.0811 28205.4 132 + 172.0894 211984.5 999 + 255.1757 13108.8 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216301.txt b/Eawag/MSBNK-Eawag-EQ01216301.txt new file mode 100644 index 00000000000..9fbe165fd4d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216301.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01216301 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-222 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.835 min +MS$FOCUSED_ION: BASE_PEAK 179.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 197.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufr-0900000000-150feb55b03b63f5e24f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.0441 C7H7O2+ 1 123.0441 -0.02 + 151.0754 C9H11O2+ 1 151.0754 0.06 + 179.0703 C10H11O3+ 1 179.0703 -0.04 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 123.0441 161411 279 + 151.0754 577799.3 999 + 179.0703 479393.7 828 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216302.txt b/Eawag/MSBNK-Eawag-EQ01216302.txt new file mode 100644 index 00000000000..451f0ad5a8f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216302.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01216302 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-222 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.835 min +MS$FOCUSED_ION: BASE_PEAK 179.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 197.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uk9-0900000000-cad98f4dbe663eee21a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.0441 C7H7O2+ 1 123.0441 0.1 + 133.0645 C9H9O+ 1 133.0648 -1.84 + 151.0754 C9H11O2+ 1 151.0754 0.26 + 179.0702 C10H11O3+ 1 179.0703 -0.55 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 123.0441 408574 559 + 133.0645 13566 18 + 151.0754 729719.9 999 + 179.0702 27883.4 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216303.txt b/Eawag/MSBNK-Eawag-EQ01216303.txt new file mode 100644 index 00000000000..0b96a73f418 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216303.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01216303 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-222 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.835 min +MS$FOCUSED_ION: BASE_PEAK 179.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 197.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fk9-0900000000-55e479605f077675fef4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0699 C8H9+ 1 105.0699 0.22 + 123.0441 C7H7O2+ 1 123.0441 -0.02 + 133.0649 C9H9O+ 1 133.0648 0.69 + 151.0754 C9H11O2+ 1 151.0754 -0.04 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 105.0699 61698.4 86 + 123.0441 716280.9 999 + 133.0649 50007.7 69 + 151.0754 358225.8 499 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216304.txt b/Eawag/MSBNK-Eawag-EQ01216304.txt new file mode 100644 index 00000000000..a412bce0fea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216304.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01216304 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-222 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.835 min +MS$FOCUSED_ION: BASE_PEAK 179.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 197.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-ac0a62f0cdc8319a3c79 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0541 C6H7+ 1 79.0542 -2.14 + 103.0542 C8H7+ 1 103.0542 -0.7 + 105.0698 C8H9+ 1 105.0699 -0.8 + 123.044 C7H7O2+ 1 123.0441 -0.15 + 133.0648 C9H9O+ 1 133.0648 0.11 + 151.0754 C9H11O2+ 1 151.0754 0.57 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 79.0541 9913.3 12 + 103.0542 6375.7 8 + 105.0698 102243.8 128 + 123.044 795071.9 999 + 133.0648 70473.3 88 + 151.0754 78506.9 98 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216305.txt b/Eawag/MSBNK-Eawag-EQ01216305.txt new file mode 100644 index 00000000000..f1db32fd208 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216305.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01216305 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-222 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.835 min +MS$FOCUSED_ION: BASE_PEAK 179.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 197.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-8e02205060dfa28ff3ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.018 C3H3O+ 1 55.0178 3.1 + 67.0542 C5H7+ 1 67.0542 -0.25 + 77.0387 C6H5+ 1 77.0386 1.08 + 79.0542 C6H7+ 1 79.0542 -0.79 + 95.0492 C6H7O+ 1 95.0491 0.34 + 103.0544 C8H7+ 1 103.0542 1.23 + 105.0334 C7H5O+ 1 105.0335 -0.5 + 105.0699 C8H9+ 1 105.0699 0.51 + 123.0441 C7H7O2+ 1 123.0441 0.35 + 133.0648 C9H9O+ 1 133.0648 0.23 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 55.018 11332 15 + 67.0542 15774.6 21 + 77.0387 13392.3 17 + 79.0542 29565.5 39 + 95.0492 31685.1 42 + 103.0544 21595.9 28 + 105.0334 17554.6 23 + 105.0699 124593.5 166 + 123.0441 748437.2 999 + 133.0648 40274.1 53 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216306.txt b/Eawag/MSBNK-Eawag-EQ01216306.txt new file mode 100644 index 00000000000..9df603ce70c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216306.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01216306 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-222 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.835 min +MS$FOCUSED_ION: BASE_PEAK 179.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 197.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-3900000000-9b5ac50ac91ec54533e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 2.37 + 53.0387 C4H5+ 1 53.0386 2.2 + 55.0179 C3H3O+ 1 55.0178 1.5 + 65.0387 C5H5+ 1 65.0386 1.85 + 67.0542 C5H7+ 1 67.0542 -0.48 + 77.0385 C6H5+ 1 77.0386 -0.51 + 79.0542 C6H7+ 1 79.0542 -0.11 + 95.0492 C6H7O+ 1 95.0491 0.42 + 103.0545 C8H7+ 1 103.0542 3.08 + 105.0335 C7H5O+ 1 105.0335 0.3 + 105.0697 C8H9+ 1 105.0699 -1.23 + 123.0441 C7H7O2+ 1 123.0441 -0.02 + 133.0649 C9H9O+ 1 133.0648 0.69 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 51.023 9078 17 + 53.0387 14501.9 28 + 55.0179 12207.8 23 + 65.0387 8935.1 17 + 67.0542 34290.1 66 + 77.0385 50999.7 99 + 79.0542 52675.8 102 + 95.0492 66938.2 130 + 103.0545 26197.6 50 + 105.0335 53468.8 103 + 105.0697 69786.4 135 + 123.0441 514303.8 999 + 133.0649 14278.3 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216307.txt b/Eawag/MSBNK-Eawag-EQ01216307.txt new file mode 100644 index 00000000000..218f4e51341 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216307.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01216307 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-222 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.835 min +MS$FOCUSED_ION: BASE_PEAK 179.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 197.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fi1-9200000000-6cdf7442895531b3b465 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.05 + 53.0386 C4H5+ 1 53.0386 0.04 + 55.0179 C3H3O+ 1 55.0178 1.08 + 65.0388 C5H5+ 1 65.0386 3.37 + 67.0542 C5H7+ 1 67.0542 -0.82 + 77.0386 C6H5+ 1 77.0386 -0.11 + 79.0543 C6H7+ 1 79.0542 0.66 + 95.0492 C6H7O+ 1 95.0491 0.42 + 103.0541 C8H7+ 1 103.0542 -1.51 + 105.07 C8H9+ 1 105.0699 0.87 + 123.0441 C7H7O2+ 1 123.0441 0.16 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 51.0229 125880 999 + 53.0386 34208.7 271 + 55.0179 17493.6 138 + 65.0388 20602 163 + 67.0542 33501.6 265 + 77.0386 121804.1 966 + 79.0543 53126 421 + 95.0492 118293.7 938 + 103.0541 16693.7 132 + 105.07 18870.2 149 + 123.0441 113986.7 904 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216308.txt b/Eawag/MSBNK-Eawag-EQ01216308.txt new file mode 100644 index 00000000000..07ed0e27487 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216308.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01216308 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-222 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.835 min +MS$FOCUSED_ION: BASE_PEAK 179.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 197.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-9000000000-eb962bc9282742e8000b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.75 + 51.0229 C4H3+ 1 51.0229 0.13 + 53.0387 C4H5+ 1 53.0386 1.91 + 55.018 C3H3O+ 1 55.0178 3.44 + 65.0386 C5H5+ 1 65.0386 -0.03 + 67.0543 C5H7+ 1 67.0542 1.57 + 77.0387 C6H5+ 1 77.0386 1.18 + 79.0542 C6H7+ 1 79.0542 -0.59 + 89.0384 C7H5+ 1 89.0386 -2.22 + 95.0492 C6H7O+ 1 95.0491 0.66 + 103.0541 C8H7+ 1 103.0542 -1.66 + 123.0442 C7H7O2+ 1 123.0441 0.84 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.0151 14760.1 49 + 51.0229 297863.3 999 + 53.0387 18294.5 61 + 55.018 7956.6 26 + 65.0386 17155.2 57 + 67.0543 15011.5 50 + 77.0387 83582.9 280 + 79.0542 19925.4 66 + 89.0384 8020.4 26 + 95.0492 85030.6 285 + 103.0541 14868 49 + 123.0442 18080.6 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216309.txt b/Eawag/MSBNK-Eawag-EQ01216309.txt new file mode 100644 index 00000000000..2e932d0b8b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216309.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01216309 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-222 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.835 min +MS$FOCUSED_ION: BASE_PEAK 179.0702 +MS$FOCUSED_ION: PRECURSOR_M/Z 197.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-9000000000-c85827a63b87a9cddcbb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.01 + 51.0229 C4H3+ 1 51.0229 -0.39 + 53.0388 C4H5+ 1 53.0386 3.56 + 65.0386 C5H5+ 1 65.0386 0.2 + 77.0383 C6H5+ 1 77.0386 -3.08 + 89.0384 C7H5+ 1 89.0386 -1.44 + 95.0494 C6H7O+ 1 95.0491 2.42 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 50.0151 32041.8 100 + 51.0229 317766.1 999 + 53.0388 10911.9 34 + 65.0386 14813.4 46 + 77.0383 40843.2 128 + 89.0384 11067.2 34 + 95.0494 36892.7 115 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216351.txt b/Eawag/MSBNK-Eawag-EQ01216351.txt new file mode 100644 index 00000000000..010b44c8433 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216351.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01216351 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.824 min +MS$FOCUSED_ION: BASE_PEAK 195.0662 +MS$FOCUSED_ION: PRECURSOR_M/Z 195.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-6ef24e450f7971aeeb10 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0295 C3H5O2- 1 73.0295 0.39 + 109.0294 C6H5O2- 1 109.0295 -1.05 + 121.0297 C7H5O2- 1 121.0295 1.81 + 123.0821 C8H11O- 1 123.0815 4.95 + 133.0661 C9H9O- 1 133.0659 1.35 + 151.0764 C9H11O2- 1 151.0765 -0.31 + 195.0663 C10H11O4- 1 195.0663 -0.07 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 73.0295 2516621.2 15 + 109.0294 2250544.5 13 + 121.0297 912801.1 5 + 123.0821 277152 1 + 133.0661 1943902.1 12 + 151.0764 13521851 83 + 195.0663 161567024 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216352.txt b/Eawag/MSBNK-Eawag-EQ01216352.txt new file mode 100644 index 00000000000..37f8b1cff65 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216352.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01216352 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.824 min +MS$FOCUSED_ION: BASE_PEAK 195.0662 +MS$FOCUSED_ION: PRECURSOR_M/Z 195.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fdk-2900000000-9e70b602bce512bb4246 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0295 C3H5O2- 1 73.0295 -0.13 + 109.0295 C6H5O2- 1 109.0295 -0.14 + 121.0296 C7H5O2- 1 121.0295 0.55 + 123.0814 C8H11O- 1 123.0815 -1.5 + 133.0659 C9H9O- 1 133.0659 -0.03 + 149.0607 C9H9O2- 1 149.0608 -0.87 + 151.0765 C9H11O2- 1 151.0765 0.4 + 195.0663 C10H11O4- 1 195.0663 0.09 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 73.0295 32880506 499 + 109.0295 13751170 209 + 121.0296 7962556.5 121 + 123.0814 2133459.5 32 + 133.0659 6700101.5 101 + 149.0607 1279947.1 19 + 151.0765 41933612 637 + 195.0663 65723788 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216353.txt b/Eawag/MSBNK-Eawag-EQ01216353.txt new file mode 100644 index 00000000000..8404af32199 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216353.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01216353 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.824 min +MS$FOCUSED_ION: BASE_PEAK 195.0662 +MS$FOCUSED_ION: PRECURSOR_M/Z 195.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-6900000000-61b32c3954d2d8c07583 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0189 C3H3O- 1 55.0189 -0.38 + 73.0295 C3H5O2- 1 73.0295 -0.23 + 109.0295 C6H5O2- 1 109.0295 -0.01 + 121.0295 C7H5O2- 1 121.0295 0.36 + 122.0371 C7H6O2- 1 122.0373 -1.88 + 123.0452 C7H7O2- 1 123.0452 0.74 + 123.0814 C8H11O- 1 123.0815 -0.75 + 133.066 C9H9O- 1 133.0659 0.55 + 136.053 C8H8O2- 1 136.053 0.29 + 149.0609 C9H9O2- 1 149.0608 0.36 + 151.0765 C9H11O2- 1 151.0765 0.19 + 195.0663 C10H11O4- 1 195.0663 0.09 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 55.0189 521822.1 10 + 73.0295 51429872 999 + 109.0295 15880609 308 + 121.0295 12255596 238 + 122.0371 994438.1 19 + 123.0452 539502.1 10 + 123.0814 2262905.5 43 + 133.066 6651174.5 129 + 136.053 1153747.5 22 + 149.0609 2517387 48 + 151.0765 17708716 343 + 195.0663 8105742.5 157 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216354.txt b/Eawag/MSBNK-Eawag-EQ01216354.txt new file mode 100644 index 00000000000..1fea508fc0b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216354.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01216354 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.824 min +MS$FOCUSED_ION: BASE_PEAK 195.0662 +MS$FOCUSED_ION: PRECURSOR_M/Z 195.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9800000000-6d292cd32dd5a7d9aeea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0188 C3H3O- 1 55.0189 -1.97 + 73.0295 C3H5O2- 1 73.0295 -0.23 + 93.0347 C6H5O- 1 93.0346 0.86 + 109.0295 C6H5O2- 1 109.0295 0.27 + 121.0296 C7H5O2- 1 121.0295 0.68 + 122.0373 C7H6O2- 1 122.0373 0.18 + 123.0451 C7H7O2- 1 123.0452 -0.06 + 133.0661 C9H9O- 1 133.0659 1.69 + 135.0447 C8H7O2- 1 135.0452 -3.67 + 136.053 C8H8O2- 1 136.053 0.18 + 149.0609 C9H9O2- 1 149.0608 0.46 + 151.0766 C9H11O2- 1 151.0765 1.1 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 55.0188 1398488.2 38 + 73.0295 36256576 999 + 93.0347 1001702.4 27 + 109.0295 13909746 383 + 121.0296 10262165 282 + 122.0373 972542.1 26 + 123.0451 318074 8 + 133.0661 3763315.5 103 + 135.0447 612855.8 16 + 136.053 552191.3 15 + 149.0609 2029469.1 55 + 151.0766 3339360.5 92 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216355.txt b/Eawag/MSBNK-Eawag-EQ01216355.txt new file mode 100644 index 00000000000..cacc9697429 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216355.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01216355 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.824 min +MS$FOCUSED_ION: BASE_PEAK 195.0662 +MS$FOCUSED_ION: PRECURSOR_M/Z 195.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9800000000-05f55d53a21bb90948e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0189 C3H3O- 1 55.0189 -1.07 + 73.0295 C3H5O2- 1 73.0295 -0.44 + 93.0347 C6H5O- 1 93.0346 0.78 + 108.022 C6H4O2- 1 108.0217 3.03 + 109.0295 C6H5O2- 1 109.0295 -0.14 + 121.0296 C7H5O2- 1 121.0295 0.74 + 122.0376 C7H6O2- 1 122.0373 1.93 + 123.0455 C7H7O2- 1 123.0452 2.48 + 133.0659 C9H9O- 1 133.0659 -0.03 + 135.0453 C8H7O2- 1 135.0452 1.18 + 149.0608 C9H9O2- 1 149.0608 -0.26 + 151.0768 C9H11O2- 1 151.0765 2.32 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 55.0189 2139484 114 + 73.0295 18710054 999 + 93.0347 2094582.6 111 + 108.022 418106.5 22 + 109.0295 10501953 560 + 121.0296 6742185.5 359 + 122.0376 238129.9 12 + 123.0455 476909 25 + 133.0659 1794268 95 + 135.0453 523020.2 27 + 149.0608 1425099.2 76 + 151.0768 345570.3 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216356.txt b/Eawag/MSBNK-Eawag-EQ01216356.txt new file mode 100644 index 00000000000..905d8e2ca29 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216356.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01216356 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.824 min +MS$FOCUSED_ION: BASE_PEAK 195.0662 +MS$FOCUSED_ION: PRECURSOR_M/Z 195.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ab9-9800000000-46d5a19561965eb7906a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0189 C3H3O- 1 55.0189 -0.73 + 73.0295 C3H5O2- 1 73.0295 -0.23 + 81.0346 C5H5O- 1 81.0346 -0.41 + 93.0345 C6H5O- 1 93.0346 -1.35 + 108.0216 C6H4O2- 1 108.0217 -0.57 + 109.0295 C6H5O2- 1 109.0295 -0.35 + 121.0295 C7H5O2- 1 121.0295 0.3 + 133.0664 C9H9O- 1 133.0659 4.1 + 149.0612 C9H9O2- 1 149.0608 2.92 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0189 4007147.8 463 + 73.0295 8620146 996 + 81.0346 319399.3 36 + 93.0345 3158205.5 365 + 108.0216 1170855 135 + 109.0295 8642232 999 + 121.0295 3314128.2 383 + 133.0664 873472.2 100 + 149.0612 795141.2 91 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216357.txt b/Eawag/MSBNK-Eawag-EQ01216357.txt new file mode 100644 index 00000000000..9b08fd8307d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216357.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01216357 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.824 min +MS$FOCUSED_ION: BASE_PEAK 195.0662 +MS$FOCUSED_ION: PRECURSOR_M/Z 195.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9400000000-e4d77d756bcaf520d11f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0189 C3H3O- 1 55.0189 -0.24 + 73.0296 C3H5O2- 1 73.0295 1.44 + 81.0348 C5H5O- 1 81.0346 3.17 + 91.0189 C6H3O- 1 91.0189 0.07 + 93.0346 C6H5O- 1 93.0346 0.45 + 108.0217 C6H4O2- 1 108.0217 -0.22 + 109.0295 C6H5O2- 1 109.0295 0.34 + 121.03 C7H5O2- 1 121.0295 4.14 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0189 6915856 999 + 73.0296 1385717.2 200 + 81.0348 240405.5 34 + 91.0189 479545.5 69 + 93.0346 1717762.5 248 + 108.0217 1728989.9 249 + 109.0295 3226774 466 + 121.03 672446.4 97 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216358.txt b/Eawag/MSBNK-Eawag-EQ01216358.txt new file mode 100644 index 00000000000..8d9a98e8973 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216358.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01216358 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.824 min +MS$FOCUSED_ION: BASE_PEAK 195.0662 +MS$FOCUSED_ION: PRECURSOR_M/Z 195.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9200000000-5f0ef16ff619bdcb05d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0189 C3H3O- 1 55.0189 -0.59 + 65.0033 C4HO- 1 65.0033 -0.18 + 91.0191 C6H3O- 1 91.0189 1.41 + 93.0349 C6H5O- 1 93.0346 2.99 + 108.0215 C6H4O2- 1 108.0217 -1.77 + 109.0298 C6H5O2- 1 109.0295 3.14 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.0189 7001156.5 999 + 65.0033 554471.2 79 + 91.0191 316737.5 45 + 93.0349 468610 66 + 108.0215 1476871.6 210 + 109.0298 643068.1 91 +// diff --git a/Eawag/MSBNK-Eawag-EQ01216359.txt b/Eawag/MSBNK-Eawag-EQ01216359.txt new file mode 100644 index 00000000000..e6ecdf660d4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01216359.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01216359 +RECORD_TITLE: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12163 +CH$NAME: 3-_3_4-Dihydroxyphenyl_-2-Methylpropanoic_Acid +CH$NAME: 3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12O4 +CH$EXACT_MASS: 196.073558864 +CH$SMILES: CC(CC1=CC(=C(C=C1)O)O)C(=O)O +CH$IUPAC: InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14) +CH$LINK: CHEBI 173974 +CH$LINK: PUBCHEM CID:21563790 +CH$LINK: INCHIKEY GIIOASILGOFVPI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-220 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.824 min +MS$FOCUSED_ION: BASE_PEAK 195.0662 +MS$FOCUSED_ION: PRECURSOR_M/Z 195.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-6da9d76965cae6883911 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0189 C3H3O- 1 55.0189 -0.17 + 65.0032 C4HO- 1 65.0033 -2.06 + 108.0219 C6H4O2- 1 108.0217 2.39 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0189 3985758.2 999 + 65.0032 355564.1 89 + 108.0219 262828.4 65 +// diff --git a/Eawag/MSBNK-Eawag-EQ01221501.txt b/Eawag/MSBNK-Eawag-EQ01221501.txt new file mode 100644 index 00000000000..5c20726eaf0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01221501.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01221501 +RECORD_TITLE: 2-Methylmethcathinone__2-MMC_; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12215 +CH$NAME: 2-Methylmethcathinone__2-MMC_ +CH$NAME: 2-Methylmethcathinone +CH$NAME: 2-(methylamino)-1-(2-methylphenyl)propan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CC1=CC=CC=C1C(=O)C(C)NC +CH$IUPAC: InChI=1S/C11H15NO/c1-8-6-4-5-7-10(8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +CH$LINK: PUBCHEM CID:56603536 +CH$LINK: INCHIKEY PRGXFAWAMOFULD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.308 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0900000000-35111a6dc5081d1e3ae7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 0.66 + 145.0884 C10H11N+ 1 145.0886 -1.4 + 147.0803 C10H11O+ 1 147.0804 -0.99 + 160.112 C11H14N+ 1 160.1121 -0.39 + 178.1226 C11H16NO+ 1 178.1226 -0.48 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 58.0652 2684658.2 4 + 145.0884 1485022.1 2 + 147.0803 8139825 13 + 160.112 175348496 284 + 178.1226 616478208 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01221502.txt b/Eawag/MSBNK-Eawag-EQ01221502.txt new file mode 100644 index 00000000000..846b419947a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01221502.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01221502 +RECORD_TITLE: 2-Methylmethcathinone__2-MMC_; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12215 +CH$NAME: 2-Methylmethcathinone__2-MMC_ +CH$NAME: 2-Methylmethcathinone +CH$NAME: 2-(methylamino)-1-(2-methylphenyl)propan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CC1=CC=CC=C1C(=O)C(C)NC +CH$IUPAC: InChI=1S/C11H15NO/c1-8-6-4-5-7-10(8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +CH$LINK: PUBCHEM CID:56603536 +CH$LINK: INCHIKEY PRGXFAWAMOFULD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.308 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-16a411b77959ac55c23e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.39 + 119.0856 C9H11+ 1 119.0855 0.87 + 145.0885 C10H11N+ 1 145.0886 -0.66 + 147.0805 C10H11O+ 1 147.0804 0.15 + 160.112 C11H14N+ 1 160.1121 -0.68 + 178.1226 C11H16NO+ 1 178.1226 -0.48 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 58.0651 6856574 14 + 119.0856 3887429.5 8 + 145.0885 36037996 75 + 147.0805 25340296 53 + 160.112 475863200 999 + 178.1226 155254464 325 +// diff --git a/Eawag/MSBNK-Eawag-EQ01221503.txt b/Eawag/MSBNK-Eawag-EQ01221503.txt new file mode 100644 index 00000000000..6720774c86e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01221503.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01221503 +RECORD_TITLE: 2-Methylmethcathinone__2-MMC_; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12215 +CH$NAME: 2-Methylmethcathinone__2-MMC_ +CH$NAME: 2-Methylmethcathinone +CH$NAME: 2-(methylamino)-1-(2-methylphenyl)propan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CC1=CC=CC=C1C(=O)C(C)NC +CH$IUPAC: InChI=1S/C11H15NO/c1-8-6-4-5-7-10(8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +CH$LINK: PUBCHEM CID:56603536 +CH$LINK: INCHIKEY PRGXFAWAMOFULD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.308 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-4d3062d52c27aacc718f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.12 + 119.0855 C9H11+ 1 119.0855 -0.29 + 129.0699 C10H9+ 1 129.0699 0.01 + 131.0856 C10H11+ 1 131.0855 0.73 + 144.081 C10H10N+ 1 144.0808 1.55 + 145.0886 C10H11N+ 1 145.0886 -0.03 + 147.0804 C10H11O+ 1 147.0804 -0.37 + 158.0972 C11H12N+ 1 158.0964 4.98 + 160.112 C11H14N+ 1 160.1121 -0.2 + 178.1229 C11H16NO+ 1 178.1226 1.23 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 58.0651 11809738 27 + 119.0855 22346208 52 + 129.0699 5236627.5 12 + 131.0856 1237490.5 2 + 144.081 4474769.5 10 + 145.0886 211818144 494 + 147.0804 21156740 49 + 158.0972 2040013.6 4 + 160.112 428352192 999 + 178.1229 17018328 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ01221504.txt b/Eawag/MSBNK-Eawag-EQ01221504.txt new file mode 100644 index 00000000000..f51f933281d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01221504.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01221504 +RECORD_TITLE: 2-Methylmethcathinone__2-MMC_; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12215 +CH$NAME: 2-Methylmethcathinone__2-MMC_ +CH$NAME: 2-Methylmethcathinone +CH$NAME: 2-(methylamino)-1-(2-methylphenyl)propan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CC1=CC=CC=C1C(=O)C(C)NC +CH$IUPAC: InChI=1S/C11H15NO/c1-8-6-4-5-7-10(8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +CH$LINK: PUBCHEM CID:56603536 +CH$LINK: INCHIKEY PRGXFAWAMOFULD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.308 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-16c1090da87949764fc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -1.11 + 91.0541 C7H7+ 1 91.0542 -1.09 + 117.0696 C9H9+ 1 117.0699 -2.41 + 119.0854 C9H11+ 1 119.0855 -0.93 + 129.0698 C10H9+ 1 129.0699 -0.7 + 130.065 C9H8N+ 1 130.0651 -0.66 + 144.0809 C10H10N+ 1 144.0808 0.59 + 145.0886 C10H11N+ 1 145.0886 -0.24 + 147.0804 C10H11O+ 1 147.0804 -0.16 + 158.0962 C11H12N+ 1 158.0964 -1.59 + 160.1121 C11H14N+ 1 160.1121 -0.11 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 58.0651 11627324 35 + 91.0541 5597680.5 17 + 117.0696 1934450.5 5 + 119.0854 40477000 123 + 129.0698 4906120 14 + 130.065 4534832.5 13 + 144.0809 24844536 75 + 145.0886 327474400 999 + 147.0804 6197562 18 + 158.0962 2313217.8 7 + 160.1121 140681712 429 +// diff --git a/Eawag/MSBNK-Eawag-EQ01221505.txt b/Eawag/MSBNK-Eawag-EQ01221505.txt new file mode 100644 index 00000000000..3816f8c862a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01221505.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01221505 +RECORD_TITLE: 2-Methylmethcathinone__2-MMC_; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12215 +CH$NAME: 2-Methylmethcathinone__2-MMC_ +CH$NAME: 2-Methylmethcathinone +CH$NAME: 2-(methylamino)-1-(2-methylphenyl)propan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CC1=CC=CC=C1C(=O)C(C)NC +CH$IUPAC: InChI=1S/C11H15NO/c1-8-6-4-5-7-10(8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +CH$LINK: PUBCHEM CID:56603536 +CH$LINK: INCHIKEY PRGXFAWAMOFULD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.308 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-54f74faf1fbc40dcaf57 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.98 + 91.0541 C7H7+ 1 91.0542 -1.17 + 103.0544 C8H7+ 1 103.0542 1.23 + 117.0701 C9H9+ 1 117.0699 1.7 + 119.0855 C9H11+ 1 119.0855 -0.03 + 128.0619 C10H8+ 1 128.0621 -0.83 + 129.0699 C10H9+ 1 129.0699 0.37 + 130.0651 C9H8N+ 1 130.0651 -0.43 + 131.0855 C10H11+ 1 131.0855 -0.2 + 144.0808 C10H10N+ 1 144.0808 0.06 + 145.0885 C10H11N+ 1 145.0886 -0.45 + 147.0809 C10H11O+ 1 147.0804 3.05 + 158.0962 C11H12N+ 1 158.0964 -1.49 + 160.1119 C11H14N+ 1 160.1121 -1.06 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 58.0651 16452410 55 + 91.0541 16934888 57 + 103.0544 1510229.4 5 + 117.0701 8530447 28 + 119.0855 43742168 148 + 128.0619 2004923.8 6 + 129.0699 4722645.5 16 + 130.0651 11741690 39 + 131.0855 1523803.9 5 + 144.0808 87356968 296 + 145.0885 294149728 999 + 147.0809 2525835 8 + 158.0962 2574456.5 8 + 160.1119 33902740 115 +// diff --git a/Eawag/MSBNK-Eawag-EQ01221506.txt b/Eawag/MSBNK-Eawag-EQ01221506.txt new file mode 100644 index 00000000000..e9d88403c25 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01221506.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01221506 +RECORD_TITLE: 2-Methylmethcathinone__2-MMC_; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12215 +CH$NAME: 2-Methylmethcathinone__2-MMC_ +CH$NAME: 2-Methylmethcathinone +CH$NAME: 2-(methylamino)-1-(2-methylphenyl)propan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CC1=CC=CC=C1C(=O)C(C)NC +CH$IUPAC: InChI=1S/C11H15NO/c1-8-6-4-5-7-10(8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +CH$LINK: PUBCHEM CID:56603536 +CH$LINK: INCHIKEY PRGXFAWAMOFULD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.308 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0007-1900000000-785cd793b0af04767662 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.26 + 79.0543 C6H7+ 1 79.0542 0.95 + 91.0542 C7H7+ 1 91.0542 -0.16 + 93.0698 C7H9+ 1 93.0699 -0.36 + 103.0543 C8H7+ 1 103.0542 0.79 + 104.0618 C8H8+ 1 104.0621 -2.65 + 115.054 C9H7+ 1 115.0542 -1.54 + 117.0697 C9H9+ 1 117.0699 -1.36 + 119.0856 C9H11+ 1 119.0855 0.42 + 128.0621 C10H8+ 1 128.0621 0.6 + 129.0699 C10H9+ 1 129.0699 0.37 + 130.0652 C9H8N+ 1 130.0651 0.28 + 144.0808 C10H10N+ 1 144.0808 0.06 + 145.0886 C10H11N+ 1 145.0886 -0.24 + 158.0966 C11H12N+ 1 158.0964 1.31 + 160.1122 C11H14N+ 1 160.1121 0.94 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 58.0651 18556290 95 + 79.0543 2796018.5 14 + 91.0542 36830092 189 + 93.0698 3757107 19 + 103.0543 6079765.5 31 + 104.0618 3024802.5 15 + 115.054 3015505.2 15 + 117.0697 17818648 91 + 119.0856 32676970 167 + 128.0621 4905658 25 + 129.0699 3295049.5 16 + 130.0652 22366238 114 + 144.0808 194464944 999 + 145.0886 193722720 995 + 158.0966 3574228.2 18 + 160.1122 7743978.5 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ01221507.txt b/Eawag/MSBNK-Eawag-EQ01221507.txt new file mode 100644 index 00000000000..912226dd877 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01221507.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ01221507 +RECORD_TITLE: 2-Methylmethcathinone__2-MMC_; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12215 +CH$NAME: 2-Methylmethcathinone__2-MMC_ +CH$NAME: 2-Methylmethcathinone +CH$NAME: 2-(methylamino)-1-(2-methylphenyl)propan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CC1=CC=CC=C1C(=O)C(C)NC +CH$IUPAC: InChI=1S/C11H15NO/c1-8-6-4-5-7-10(8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +CH$LINK: PUBCHEM CID:56603536 +CH$LINK: INCHIKEY PRGXFAWAMOFULD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.308 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-2900000000-8d88163e0b3159dbb539 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0494 C2H6N+ 1 44.0495 -2.58 + 53.0385 C4H5+ 1 53.0386 -1.54 + 58.0651 C3H8N+ 1 58.0651 0.33 + 65.0385 C5H5+ 1 65.0386 -0.73 + 77.0383 C6H5+ 1 77.0386 -3.48 + 78.0463 C6H6+ 1 78.0464 -1.23 + 79.0543 C6H7+ 1 79.0542 1.43 + 91.0542 C7H7+ 1 91.0542 -0.16 + 93.0696 C7H9+ 1 93.0699 -3.23 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 103.0543 C8H7+ 1 103.0542 0.93 + 104.0622 C8H8+ 1 104.0621 1.09 + 115.0545 C9H7+ 1 115.0542 2.04 + 116.0625 C9H8+ 1 116.0621 3.81 + 117.0698 C9H9+ 1 117.0699 -0.84 + 119.0858 C9H11+ 1 119.0855 2.02 + 128.0501 C9H6N+ 1 128.0495 4.55 + 128.0619 C10H8+ 1 128.0621 -1.19 + 129.0574 C9H7N+ 1 129.0573 0.98 + 130.0651 C9H8N+ 1 130.0651 -0.07 + 144.0807 C10H10N+ 1 144.0808 -0.25 + 145.0885 C10H11N+ 1 145.0886 -0.55 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 44.0494 2016376 9 + 53.0385 1354797.6 6 + 58.0651 15626238 75 + 65.0385 6129943.5 29 + 77.0383 5841218 28 + 78.0463 4013029.5 19 + 79.0543 2299758.8 11 + 91.0542 57238648 277 + 93.0696 2668273.8 12 + 95.0491 4130960.8 20 + 103.0543 13831346 67 + 104.0622 9366139 45 + 115.0545 9342048 45 + 116.0625 2108916.2 10 + 117.0698 13129215 63 + 119.0858 5499125.5 26 + 128.0501 2302595 11 + 128.0619 4835497 23 + 129.0574 1999966.5 9 + 130.0651 23902986 116 + 144.0807 205845392 999 + 145.0885 23834542 115 +// diff --git a/Eawag/MSBNK-Eawag-EQ01221508.txt b/Eawag/MSBNK-Eawag-EQ01221508.txt new file mode 100644 index 00000000000..ef2bdbbbea4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01221508.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ01221508 +RECORD_TITLE: 2-Methylmethcathinone__2-MMC_; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12215 +CH$NAME: 2-Methylmethcathinone__2-MMC_ +CH$NAME: 2-Methylmethcathinone +CH$NAME: 2-(methylamino)-1-(2-methylphenyl)propan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CC1=CC=CC=C1C(=O)C(C)NC +CH$IUPAC: InChI=1S/C11H15NO/c1-8-6-4-5-7-10(8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +CH$LINK: PUBCHEM CID:56603536 +CH$LINK: INCHIKEY PRGXFAWAMOFULD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.308 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-6900000000-0f90b3bfd85515d6cd30 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0494 C2H6N+ 1 44.0495 -1.2 + 51.0229 C4H3+ 1 51.0229 -0.62 + 53.0386 C4H5+ 1 53.0386 1.05 + 58.0651 C3H8N+ 1 58.0651 0.2 + 65.0386 C5H5+ 1 65.0386 -0.03 + 77.0386 C6H5+ 1 77.0386 -0.11 + 78.0465 C6H6+ 1 78.0464 1.41 + 79.0541 C6H7+ 1 79.0542 -1.75 + 91.0542 C7H7+ 1 91.0542 0.09 + 95.0492 C6H7O+ 1 95.0491 0.58 + 102.0467 C8H6+ 1 102.0464 2.94 + 103.0542 C8H7+ 1 103.0542 -0.47 + 104.062 C8H8+ 1 104.0621 -0.82 + 115.0543 C9H7+ 1 115.0542 0.71 + 116.0616 C9H8+ 1 116.0621 -3.82 + 117.07 C9H9+ 1 117.0699 0.66 + 128.0495 C9H6N+ 1 128.0495 0.26 + 128.062 C10H8+ 1 128.0621 -0.36 + 129.0572 C9H7N+ 1 129.0573 -0.68 + 130.065 C9H8N+ 1 130.0651 -1.13 + 142.0653 C10H8N+ 1 142.0651 1.32 + 143.073 C10H9N+ 1 143.073 0.37 + 144.0807 C10H10N+ 1 144.0808 -0.36 + 145.0892 C10H11N+ 1 145.0886 3.97 + 146.0597 C9H8NO+ 1 146.06 -2.15 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 44.0494 3455816 38 + 51.0229 3611376.2 40 + 53.0386 4523641.5 50 + 58.0651 12621309 140 + 65.0386 20960900 232 + 77.0386 17554006 195 + 78.0465 10106656 112 + 79.0541 1897894.8 21 + 91.0542 46648160 518 + 95.0492 17840826 198 + 102.0467 3623638.5 40 + 103.0542 26469024 294 + 104.062 4911780.5 54 + 115.0543 18394714 204 + 116.0616 1697253 18 + 117.07 6118195.5 67 + 128.0495 6070071.5 67 + 128.062 3443599.2 38 + 129.0572 6729563 74 + 130.065 12542492 139 + 142.0653 3735502 41 + 143.073 15156044 168 + 144.0807 89926472 999 + 145.0892 1558979.6 17 + 146.0597 2019660.8 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ01221509.txt b/Eawag/MSBNK-Eawag-EQ01221509.txt new file mode 100644 index 00000000000..b94a867386e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01221509.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ01221509 +RECORD_TITLE: 2-Methylmethcathinone__2-MMC_; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 12215 +CH$NAME: 2-Methylmethcathinone__2-MMC_ +CH$NAME: 2-Methylmethcathinone +CH$NAME: 2-(methylamino)-1-(2-methylphenyl)propan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO +CH$EXACT_MASS: 177.1153641 +CH$SMILES: CC1=CC=CC=C1C(=O)C(C)NC +CH$IUPAC: InChI=1S/C11H15NO/c1-8-6-4-5-7-10(8)11(13)9(2)12-3/h4-7,9,12H,1-3H3 +CH$LINK: PUBCHEM CID:56603536 +CH$LINK: INCHIKEY PRGXFAWAMOFULD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-203 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.308 min +MS$FOCUSED_ION: BASE_PEAK 178.1225 +MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ftf-9500000000-830b2db682001778b6c4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0495 C2H6N+ 1 44.0495 -0.24 + 51.0229 C4H3+ 1 51.0229 -0.54 + 53.0385 C4H5+ 1 53.0386 -0.61 + 58.0651 C3H8N+ 1 58.0651 -0.78 + 65.0386 C5H5+ 1 65.0386 -0.38 + 77.0386 C6H5+ 1 77.0386 0.88 + 78.0464 C6H6+ 1 78.0464 -0.65 + 91.0542 C7H7+ 1 91.0542 0.09 + 95.0491 C6H7O+ 1 95.0491 -0.39 + 102.0465 C8H6+ 1 102.0464 0.7 + 103.0543 C8H7+ 1 103.0542 0.27 + 104.0621 C8H8+ 1 104.0621 0.87 + 115.0542 C9H7+ 1 115.0542 -0.15 + 116.0618 C9H8+ 1 116.0621 -1.78 + 117.0693 C9H9+ 1 117.0699 -4.69 + 128.0498 C9H6N+ 1 128.0495 2.41 + 129.0571 C9H7N+ 1 129.0573 -1.62 + 130.0654 C9H8N+ 1 130.0651 2.15 + 142.065 C10H8N+ 1 142.0651 -0.82 + 143.0729 C10H9N+ 1 143.073 -0.27 + 144.0808 C10H10N+ 1 144.0808 -0.04 + 146.06 C9H8NO+ 1 146.06 -0.16 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 44.0495 3390994.5 95 + 51.0229 14871727 417 + 53.0385 7329478.5 205 + 58.0651 7125901.5 200 + 65.0386 34625864 973 + 77.0386 21031854 591 + 78.0464 12998323 365 + 91.0542 35546528 999 + 95.0491 29599576 831 + 102.0465 9211589 258 + 103.0543 20090230 564 + 104.0621 1510751 42 + 115.0542 16526385 464 + 116.0618 1609386.5 45 + 117.0693 1551674.1 43 + 128.0498 4600667.5 129 + 129.0571 8948884 251 + 130.0654 3263249 91 + 142.065 3610212.2 101 + 143.0729 10337693 290 + 144.0808 21011006 590 + 146.06 1473820.4 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999301.txt b/Eawag/MSBNK-Eawag-EQ09999301.txt new file mode 100644 index 00000000000..b43ad6ff5f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999301.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ09999301 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-393 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.334 min +MS$FOCUSED_ION: BASE_PEAK 365.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1721 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0009000000-10dd04de23409812463f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 347.1614 C19H19N6O+ 1 347.1615 -0.34 + 365.1722 C19H21N6O2+ 1 365.1721 0.39 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 347.1614 668029.8 2 + 365.1722 302796064 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999302.txt b/Eawag/MSBNK-Eawag-EQ09999302.txt new file mode 100644 index 00000000000..c30860d3bf6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999302.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ09999302 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.334 min +MS$FOCUSED_ION: BASE_PEAK 365.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1721 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0019000000-025254838ab0bb40f2ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 279.099 C14H11N6O+ 2 279.0989 0.49 + 297.1094 C14H13N6O2+ 1 297.1095 -0.03 + 321.1826 C18H21N6+ 1 321.1822 1.22 + 347.1616 C19H19N6O+ 1 347.1615 0.45 + 365.1722 C19H21N6O2+ 1 365.1721 0.47 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 279.099 20757150 133 + 297.1094 19523764 125 + 321.1826 2402996.5 15 + 347.1616 33092180 212 + 365.1722 155345840 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999303.txt b/Eawag/MSBNK-Eawag-EQ09999303.txt new file mode 100644 index 00000000000..1148254a0be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999303.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ09999303 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.334 min +MS$FOCUSED_ION: BASE_PEAK 365.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1721 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0091000000-cf53f763ff882c42596f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 -0.24 + 238.0728 C12H8N5O+ 2 238.0723 2.02 + 253.12 C13H13N6+ 2 253.1196 1.34 + 262.0723 C14H8N5O+ 1 262.0723 0.02 + 279.099 C14H11N6O+ 2 279.0989 0.38 + 297.1094 C14H13N6O2+ 1 297.1095 -0.03 + 321.1819 C18H21N6+ 1 321.1822 -0.87 + 347.1615 C19H19N6O+ 1 347.1615 0.1 + 365.1719 C19H21N6O2+ 1 365.1721 -0.53 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 69.0699 2329885.2 14 + 238.0728 3409952.8 20 + 253.12 2880897.5 17 + 262.0723 2951747.8 18 + 279.099 162926208 999 + 297.1094 19608206 120 + 321.1819 2537806 15 + 347.1615 23896994 146 + 365.1719 15329252 93 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999304.txt b/Eawag/MSBNK-Eawag-EQ09999304.txt new file mode 100644 index 00000000000..e5b24ee22b7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999304.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ09999304 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.334 min +MS$FOCUSED_ION: BASE_PEAK 365.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1721 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0090000000-c6d36db1627003aff723 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 0.31 + 120.0447 C7H6NO+ 1 120.0444 2.62 + 186.0665 C10H8N3O+ 1 186.0662 1.55 + 211.0613 C11H7N4O+ 1 211.0614 -0.54 + 235.0612 C13H7N4O+ 1 235.0614 -1.06 + 238.0724 C12H8N5O+ 1 238.0723 0.36 + 252.0872 C13H10N5O+ 1 252.088 -3.3 + 253.1195 C13H13N6+ 1 253.1196 -0.65 + 262.0725 C14H8N5O+ 2 262.0723 0.48 + 279.0991 C14H11N6O+ 2 279.0989 0.6 + 297.1087 C14H13N6O2+ 1 297.1095 -2.39 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 69.0699 4197118 35 + 120.0447 2441432.8 20 + 186.0665 688629 5 + 211.0613 5073588 42 + 235.0612 1599207.2 13 + 238.0724 33970844 284 + 252.0872 2445819.8 20 + 253.1195 3862457.8 32 + 262.0725 24261596 202 + 279.0991 119464256 999 + 297.1087 899741.8 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999305.txt b/Eawag/MSBNK-Eawag-EQ09999305.txt new file mode 100644 index 00000000000..6d48a9873b4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999305.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ09999305 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.334 min +MS$FOCUSED_ION: BASE_PEAK 365.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1721 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dr-0190000000-d285d2fd089f24c677ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0291 C3H3N2+ 1 67.0291 -0.17 + 69.0699 C5H9+ 1 69.0699 -0.35 + 92.0495 C6H6N+ 1 92.0495 0.15 + 120.0446 C7H6NO+ 1 120.0444 1.41 + 145.04 C8H5N2O+ 1 145.0396 2.36 + 147.0554 C8H7N2O+ 1 147.0553 1.02 + 172.0509 C9H6N3O+ 1 172.0505 2.2 + 184.0511 C10H6N3O+ 2 184.0505 2.95 + 186.0656 C10H8N3O+ 2 186.0662 -2.96 + 194.0354 C11H4N3O+ 2 194.0349 2.39 + 195.0666 C11H7N4+ 1 195.0665 0.25 + 196.0509 C11H6N3O+ 1 196.0505 1.7 + 207.0666 C12H7N4+ 1 207.0665 0.39 + 211.0615 C11H7N4O+ 1 211.0614 0.26 + 225.0768 C12H9N4O+ 1 225.0771 -1.23 + 234.0526 C13H6N4O+ 1 234.0536 -4.34 + 235.0615 C13H7N4O+ 1 235.0614 0.11 + 236.0932 C13H10N5+ 1 236.0931 0.68 + 238.0725 C12H8N5O+ 1 238.0723 0.61 + 252.0876 C13H10N5O+ 1 252.088 -1.61 + 253.1201 C13H13N6+ 2 253.1196 2.07 + 262.0725 C14H8N5O+ 2 262.0723 0.6 + 279.0991 C14H11N6O+ 2 279.0989 0.71 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 67.0291 886141.1 22 + 69.0699 3931405.2 99 + 92.0495 1069930.4 27 + 120.0446 7030766 178 + 145.04 767697.9 19 + 147.0554 725653.1 18 + 172.0509 3521058.5 89 + 184.0511 856136.2 21 + 186.0656 3702910.2 93 + 194.0354 503867.9 12 + 195.0666 934894.9 23 + 196.0509 885786.4 22 + 207.0666 2663291 67 + 211.0615 26165446 663 + 225.0768 641944.6 16 + 234.0526 880581.4 22 + 235.0615 12453134 315 + 236.0932 1509874.2 38 + 238.0725 39402836 999 + 252.0876 2948930.8 74 + 253.1201 2059410.9 52 + 262.0725 30971904 785 + 279.0991 26643200 675 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999306.txt b/Eawag/MSBNK-Eawag-EQ09999306.txt new file mode 100644 index 00000000000..59df968ca55 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999306.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ09999306 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.334 min +MS$FOCUSED_ION: BASE_PEAK 365.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1721 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dr-1590000000-21cbc13df63a9bc32ec6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.32 + 67.0292 C3H3N2+ 1 67.0291 1.77 + 69.0699 C5H9+ 1 69.0699 0.31 + 77.0388 C6H5+ 1 77.0386 2.46 + 92.0245 C4H2N3+ 1 92.0243 1.7 + 92.0496 C6H6N+ 1 92.0495 1.39 + 95.049 C6H7O+ 1 95.0491 -1.43 + 120.0444 C7H6NO+ 1 120.0444 0.46 + 129.0444 C8H5N2+ 1 129.0447 -2.43 + 130.0288 C8H4NO+ 1 130.0287 0.34 + 133.051 C6H5N4+ 1 133.0509 1.17 + 141.0449 C9H5N2+ 1 141.0447 1.02 + 145.0397 C8H5N2O+ 1 145.0396 0.37 + 146.0475 C8H6N2O+ 1 146.0475 0.07 + 147.0558 C8H7N2O+ 1 147.0553 3.3 + 155.0598 C10H7N2+ 1 155.0604 -4 + 157.0397 C9H5N2O+ 1 157.0396 0.7 + 163.0505 C8H7N2O2+ 1 163.0502 1.56 + 168.0557 C10H6N3+ 1 168.0556 0.31 + 169.0395 C10H5N2O+ 1 169.0396 -0.81 + 172.0505 C9H6N3O+ 1 172.0505 0.07 + 180.056 C11H6N3+ 1 180.0556 2.15 + 184.0509 C10H6N3O+ 1 184.0505 1.96 + 186.0661 C10H8N3O+ 1 186.0662 -0.5 + 187.0503 C10H7N2O2+ 1 187.0502 0.53 + 193.051 C11H5N4+ 1 193.0509 0.46 + 194.0353 C11H4N3O+ 2 194.0349 2.16 + 195.0666 C11H7N4+ 1 195.0665 0.64 + 196.0507 C11H6N3O+ 1 196.0505 0.92 + 207.0667 C12H7N4+ 1 207.0665 0.83 + 208.0514 C12H6N3O+ 2 208.0505 4.24 + 211.0616 C11H7N4O+ 1 211.0614 0.55 + 218.0589 C13H6N4+ 1 218.0587 0.84 + 225.0775 C12H9N4O+ 2 225.0771 1.82 + 234.0537 C13H6N4O+ 1 234.0536 0.29 + 235.0616 C13H7N4O+ 1 235.0614 0.5 + 236.0934 C13H10N5+ 2 236.0931 1.33 + 238.0725 C12H8N5O+ 2 238.0723 0.68 + 252.0882 C13H10N5O+ 2 252.088 0.75 + 262.0727 C14H8N5O+ 2 262.0723 1.3 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 65.0385 1197362.6 38 + 67.0292 2832959.5 90 + 69.0699 3462244 110 + 77.0388 848199.4 27 + 92.0245 799051.6 25 + 92.0496 5963372.5 189 + 95.049 1354815.8 43 + 120.0444 10420974 331 + 129.0444 2347319.2 74 + 130.0288 2087890 66 + 133.051 487237.9 15 + 141.0449 1192507.8 37 + 145.0397 3636957.2 115 + 146.0475 1067025.4 33 + 147.0558 1663635.6 52 + 155.0598 2169155.2 69 + 157.0397 1002775.6 31 + 163.0505 1239396.1 39 + 168.0557 2641419.2 84 + 169.0395 2210090.2 70 + 172.0505 6202158.5 197 + 180.056 978970.4 31 + 184.0509 3155450.2 100 + 186.0661 4903029 156 + 187.0503 1185171.1 37 + 193.051 980976.2 31 + 194.0353 2189400.2 69 + 195.0666 1318093.9 41 + 196.0507 1088510.1 34 + 207.0667 5688041 181 + 208.0514 1920254.2 61 + 211.0616 31360216 999 + 218.0589 1078212.1 34 + 225.0775 675199.6 21 + 234.0537 3631590.8 115 + 235.0616 18944746 603 + 236.0934 615709.7 19 + 238.0725 14088247 448 + 252.0882 1092279 34 + 262.0727 13368753 425 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999307.txt b/Eawag/MSBNK-Eawag-EQ09999307.txt new file mode 100644 index 00000000000..a1111effbb5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999307.txt @@ -0,0 +1,136 @@ +ACCESSION: MSBNK-Eawag-EQ09999307 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.334 min +MS$FOCUSED_ION: BASE_PEAK 365.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1721 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lu-4910000000-093b177cfb019880ac93 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.62 + 53.0387 C4H5+ 1 53.0386 2.99 + 65.0386 C5H5+ 1 65.0386 0.09 + 67.029 C3H3N2+ 1 67.0291 -0.39 + 69.0699 C5H9+ 1 69.0699 -0.13 + 77.0386 C6H5+ 1 77.0386 -0.31 + 89.0386 C7H5+ 1 89.0386 0.61 + 90.0337 C6H4N+ 1 90.0338 -1.19 + 92.0495 C6H6N+ 1 92.0495 0.15 + 95.0492 C6H7O+ 1 95.0491 0.5 + 102.0339 C7H4N+ 1 102.0338 0.58 + 104.0257 C7H4O+ 1 104.0257 -0.08 + 104.0498 C7H6N+ 1 104.0495 2.87 + 105.0448 C6H5N2+ 1 105.0447 1.15 + 114.034 C8H4N+ 1 114.0338 1.47 + 116.0495 C8H6N+ 1 116.0495 0.48 + 117.0448 C7H5N2+ 1 117.0447 0.51 + 119.037 C7H5NO+ 1 119.0366 3.33 + 120.0444 C7H6NO+ 1 120.0444 -0.3 + 128.0496 C9H6N+ 1 128.0495 0.86 + 129.0449 C8H5N2+ 1 129.0447 1.59 + 130.0288 C8H4NO+ 1 130.0287 0.11 + 130.0402 C7H4N3+ 1 130.04 2.08 + 132.0445 C8H6NO+ 1 132.0444 0.47 + 137.0473 C7H7NO2+ 1 137.0471 1.57 + 141.0447 C9H5N2+ 1 141.0447 -0.39 + 145.0398 C8H5N2O+ 1 145.0396 0.89 + 146.0473 C8H6N2O+ 1 146.0475 -1.08 + 147.0551 C8H7N2O+ 1 147.0553 -1.16 + 153.045 C10H5N2+ 1 153.0447 1.8 + 154.0526 C10H6N2+ 1 154.0525 0.31 + 155.0602 C10H7N2+ 1 155.0604 -1.35 + 157.0392 C9H5N2O+ 1 157.0396 -2.51 + 163.0502 C8H7N2O2+ 1 163.0502 -0.31 + 168.056 C10H6N3+ 1 168.0556 2.31 + 169.0395 C10H5N2O+ 1 169.0396 -0.54 + 172.0507 C9H6N3O+ 1 172.0505 0.86 + 180.0555 C11H6N3+ 1 180.0556 -0.64 + 184.0506 C10H6N3O+ 1 184.0505 0.3 + 187.051 C10H7N2O2+ 1 187.0502 4.2 + 193.05 C11H5N4+ 1 193.0509 -4.6 + 194.0352 C11H4N3O+ 1 194.0349 1.53 + 207.0672 C12H7N4+ 2 207.0665 3.12 + 208.0505 C12H6N3O+ 1 208.0505 -0.3 + 211.0617 C11H7N4O+ 1 211.0614 1.27 + 218.0595 C13H6N4+ 2 218.0587 3.85 + 234.0539 C13H6N4O+ 2 234.0536 1.08 + 235.0624 C13H7N4O+ 2 235.0614 4.01 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 51.0229 1022007.4 109 + 53.0387 880871.4 94 + 65.0386 6933012 745 + 67.029 4464054.5 479 + 69.0699 1464718 157 + 77.0386 2967826.5 318 + 89.0386 910957.9 97 + 90.0337 3184917.8 342 + 92.0495 9296690 999 + 95.0492 2688056.5 288 + 102.0339 1461479 157 + 104.0257 3532066 379 + 104.0498 584039.7 62 + 105.0448 878447.9 94 + 114.034 2895767.8 311 + 116.0495 1547228.8 166 + 117.0448 1935821.1 208 + 119.037 2381056 255 + 120.0444 3726451.2 400 + 128.0496 624759.1 67 + 129.0449 5247612 563 + 130.0288 6841181.5 735 + 130.0402 3820871.5 410 + 132.0445 555572.3 59 + 137.0473 1013402.2 108 + 141.0447 2973506 319 + 145.0398 6885536.5 739 + 146.0473 734691.6 78 + 147.0551 2232262.2 239 + 153.045 1322477 142 + 154.0526 1675530.9 180 + 155.0602 3314710 356 + 157.0392 1836299.9 197 + 163.0502 1608808.2 172 + 168.056 1785071.6 191 + 169.0395 2870429.5 308 + 172.0507 2209832.5 237 + 180.0555 2293488.8 246 + 184.0506 1735902.9 186 + 187.051 550253.6 59 + 193.05 465865.1 50 + 194.0352 1223988.8 131 + 207.0672 2150612.5 231 + 208.0505 1763954.1 189 + 211.0617 2991459.2 321 + 218.0595 2262800.2 243 + 234.0539 3315119 356 + 235.0624 2457495.5 264 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999308.txt b/Eawag/MSBNK-Eawag-EQ09999308.txt new file mode 100644 index 00000000000..d197e323758 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999308.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ09999308 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.334 min +MS$FOCUSED_ION: BASE_PEAK 365.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1721 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-016u-9700000000-92d5784ad7de05e514a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 2.2 + 51.0229 C4H3+ 1 51.0229 -0.69 + 53.0385 C4H5+ 1 53.0386 -0.68 + 63.0232 C5H3+ 1 63.0229 4.37 + 65.0386 C5H5+ 1 65.0386 0.2 + 66.0465 C5H6+ 1 66.0464 1.53 + 67.0291 C3H3N2+ 1 67.0291 0.52 + 69.0701 C5H9+ 1 69.0699 3.08 + 75.0229 C6H3+ 1 75.0229 0.18 + 76.0308 C6H4+ 1 76.0308 1.04 + 77.0134 C4HN2+ 1 77.0134 -0.43 + 77.0386 C6H5+ 1 77.0386 0.58 + 89.0384 C7H5+ 1 89.0386 -1.53 + 90.0339 C6H4N+ 1 90.0338 0.68 + 91.0417 C6H5N+ 1 91.0417 0.87 + 92.0495 C6H6N+ 1 92.0495 -0.27 + 94.0415 C6H6O+ 1 94.0413 2.44 + 95.0493 C6H7O+ 1 95.0491 1.86 + 102.0338 C7H4N+ 1 102.0338 0.05 + 104.0257 C7H4O+ 1 104.0257 -0.08 + 105.0448 C6H5N2+ 1 105.0447 1 + 114.0338 C8H4N+ 1 114.0338 -0.47 + 116.0497 C8H6N+ 1 116.0495 1.99 + 117.0448 C7H5N2+ 1 117.0447 0.58 + 118.0528 C7H6N2+ 1 118.0525 1.88 + 119.0367 C7H5NO+ 1 119.0366 1.54 + 120.0444 C7H6NO+ 1 120.0444 0.01 + 127.0418 C9H5N+ 1 127.0417 1.39 + 128.0501 C9H6N+ 1 128.0495 4.67 + 129.0447 C8H5N2+ 1 129.0447 -0.54 + 130.0286 C8H4NO+ 1 130.0287 -0.83 + 130.0402 C7H4N3+ 1 130.04 1.49 + 137.0469 C7H7NO2+ 1 137.0471 -1.55 + 141.0448 C9H5N2+ 1 141.0447 0.26 + 145.0396 C8H5N2O+ 1 145.0396 -0.16 + 147.0553 C8H7N2O+ 1 147.0553 0.19 + 155.0608 C10H7N2+ 1 155.0604 2.49 + 157.0392 C9H5N2O+ 1 157.0396 -2.8 + 180.0554 C11H6N3+ 1 180.0556 -1.24 + 218.059 C13H6N4+ 2 218.0587 1.54 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 50.0152 636317.1 57 + 51.0229 2732492 246 + 53.0385 806009.7 72 + 63.0232 1211884.9 109 + 65.0386 11060183 999 + 66.0465 1133681.8 102 + 67.0291 3415526.5 308 + 69.0701 484067.6 43 + 75.0229 2327510 210 + 76.0308 1696615.6 153 + 77.0134 818323.4 73 + 77.0386 3622150.5 327 + 89.0384 2989411.5 270 + 90.0339 9477836 856 + 91.0417 1300602.5 117 + 92.0495 4364387.5 394 + 94.0415 585692.7 52 + 95.0493 3278243.8 296 + 102.0338 4467519 403 + 104.0257 1980982.4 178 + 105.0448 977293.9 88 + 114.0338 4978045.5 449 + 116.0497 1437574.5 129 + 117.0448 2380452.2 215 + 118.0528 1132111.1 102 + 119.0367 2369435 214 + 120.0444 3197900.8 288 + 127.0418 838156 75 + 128.0501 663413.2 59 + 129.0447 3898679.2 352 + 130.0286 2640056 238 + 130.0402 5833141.5 526 + 137.0469 674189.9 60 + 141.0448 1203842.2 108 + 145.0396 2741664 247 + 147.0553 1367708.2 123 + 155.0608 1011609.8 91 + 157.0392 583731.8 52 + 180.0554 507772.7 45 + 218.059 539041.1 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999309.txt b/Eawag/MSBNK-Eawag-EQ09999309.txt new file mode 100644 index 00000000000..a7d645ab77b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999309.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Eawag-EQ09999309 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.334 min +MS$FOCUSED_ION: BASE_PEAK 365.172 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1721 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0i03-9200000000-d3082929dd5f85e89171 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.21 + 51.0229 C4H3+ 1 51.0229 -0.69 + 63.0229 C5H3+ 1 63.0229 0.25 + 64.0308 C5H4+ 1 64.0308 0.14 + 65.0136 C3HN2+ 1 65.0134 2.17 + 65.0386 C5H5+ 1 65.0386 -0.15 + 66.0464 C5H6+ 1 66.0464 -0.08 + 67.0291 C3H3N2+ 1 67.0291 0.29 + 75.0229 C6H3+ 1 75.0229 0.18 + 76.0182 C5H2N+ 1 76.0182 0.47 + 76.0306 C6H4+ 1 76.0308 -1.67 + 77.0133 C4HN2+ 1 77.0134 -1.62 + 77.0386 C6H5+ 1 77.0386 0.68 + 88.0183 C6H2N+ 1 88.0182 1.65 + 89.0384 C7H5+ 1 89.0386 -1.53 + 90.0339 C6H4N+ 1 90.0338 0.51 + 91.0416 C6H5N+ 1 91.0417 -0.89 + 92.0495 C6H6N+ 1 92.0495 0.48 + 94.0413 C6H6O+ 1 94.0413 0.16 + 95.0492 C6H7O+ 1 95.0491 1.14 + 102.0338 C7H4N+ 1 102.0338 -0.32 + 104.0254 C7H4O+ 1 104.0257 -2.64 + 105.0452 C6H5N2+ 1 105.0447 4.7 + 114.0338 C8H4N+ 1 114.0338 -0.47 + 117.0453 C7H5N2+ 1 117.0447 4.94 + 119.0367 C7H5NO+ 1 119.0366 0.83 + 120.0445 C7H6NO+ 1 120.0444 0.97 + 127.0417 C9H5N+ 1 127.0417 0.31 + 129.0451 C8H5N2+ 1 129.0447 3.01 + 130.0289 C8H4NO+ 1 130.0287 1.17 + 130.0398 C7H4N3+ 1 130.04 -0.97 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 50.0152 2242653.2 178 + 51.0229 4605237.5 367 + 63.0229 3696209 294 + 64.0308 994346.6 79 + 65.0136 1493281 119 + 65.0386 12524042 999 + 66.0464 1788968.9 142 + 67.0291 2110617.5 168 + 75.0229 5760448.5 459 + 76.0182 2000928.8 159 + 76.0306 1821173.9 145 + 77.0133 743674.2 59 + 77.0386 2567396.8 204 + 88.0183 1458045.6 116 + 89.0384 2740325.5 218 + 90.0339 9705341 774 + 91.0416 1850890.8 147 + 92.0495 1682575 134 + 94.0413 1104907.5 88 + 95.0492 2891441.2 230 + 102.0338 3545964.8 282 + 104.0254 863353.2 68 + 105.0452 616435.3 49 + 114.0338 3643597.2 290 + 117.0453 394637.7 31 + 119.0367 872787.5 69 + 120.0445 1936245.5 154 + 127.0417 1658501.2 132 + 129.0451 1559063.9 124 + 130.0289 796134.5 63 + 130.0398 3972199 316 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999351.txt b/Eawag/MSBNK-Eawag-EQ09999351.txt new file mode 100644 index 00000000000..904af9e2fa6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999351.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ09999351 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-391 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.324 min +MS$FOCUSED_ION: BASE_PEAK 363.157 +MS$FOCUSED_ION: PRECURSOR_M/Z 363.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0009000000-9daab3e605ee7172150a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 319.1673 C18H19N6- 1 319.1677 -1.14 + 363.1572 C19H19N6O2- 1 363.1575 -0.85 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 319.1673 2211562 47 + 363.1572 46564744 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999352.txt b/Eawag/MSBNK-Eawag-EQ09999352.txt new file mode 100644 index 00000000000..92d3ed280e9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999352.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ09999352 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-392 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.324 min +MS$FOCUSED_ION: BASE_PEAK 363.157 +MS$FOCUSED_ION: PRECURSOR_M/Z 363.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0009000000-cacec65f1ca070375103 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 251.105 C13H11N6- 1 251.1051 -0.46 + 319.1676 C18H19N6- 1 319.1677 -0.28 + 363.1572 C19H19N6O2- 1 363.1575 -0.85 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 251.105 180826.1 4 + 319.1676 37266568 999 + 363.1572 8654402 231 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999353.txt b/Eawag/MSBNK-Eawag-EQ09999353.txt new file mode 100644 index 00000000000..9a7fa752f28 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999353.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ09999353 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-392 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.324 min +MS$FOCUSED_ION: BASE_PEAK 363.157 +MS$FOCUSED_ION: PRECURSOR_M/Z 363.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0029000000-877c860265bd9760a2f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 193.0517 C11H5N4- 1 193.052 -1.26 + 210.079 C11H8N5- 2 210.0785 2.2 + 249.0891 C13H9N6- 1 249.0894 -1.4 + 250.097 C13H10N6- 1 250.0972 -0.78 + 251.1049 C13H11N6- 1 251.1051 -0.77 + 317.1521 C18H17N6- 1 317.152 0.17 + 319.1675 C18H19N6- 1 319.1677 -0.57 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 193.0517 133111.3 4 + 210.079 128824.3 4 + 249.0891 633387.1 21 + 250.097 2344567.8 79 + 251.1049 5371533.5 181 + 317.1521 74695.9 2 + 319.1675 29561942 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999354.txt b/Eawag/MSBNK-Eawag-EQ09999354.txt new file mode 100644 index 00000000000..3e5faa26c23 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999354.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ09999354 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-392 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.324 min +MS$FOCUSED_ION: BASE_PEAK 363.157 +MS$FOCUSED_ION: PRECURSOR_M/Z 363.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0092000000-7006c23788b0b47f7fb9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0506 C6H6N- 1 92.0506 0.78 + 158.0475 C7H4N5- 1 158.0472 1.75 + 168.0574 C10H6N3- 2 168.0567 4.19 + 175.0736 C7H7N6- 1 175.0738 -0.84 + 183.0676 C10H7N4- 1 183.0676 -0.32 + 193.0516 C11H5N4- 1 193.052 -2.05 + 208.0623 C11H6N5- 1 208.0629 -2.79 + 210.079 C11H8N5- 2 210.0785 2.2 + 222.0777 C12H8N5- 1 222.0785 -3.78 + 237.1031 C15H13N2O- 2 237.1033 -1.18 + 249.0893 C13H9N6- 1 249.0894 -0.36 + 250.0971 C13H10N6- 1 250.0972 -0.47 + 251.1048 C13H11N6- 1 251.1051 -0.89 + 275.1058 C15H11N6- 2 275.1051 2.75 + 317.1524 C18H17N6- 1 317.152 1.14 + 319.1675 C18H19N6- 1 319.1677 -0.38 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 92.0506 76857.8 6 + 158.0475 139637.6 12 + 168.0574 118511.8 10 + 175.0736 157192.4 13 + 183.0676 144992.9 12 + 193.0516 459974 40 + 208.0623 93241.1 8 + 210.079 602281.2 52 + 222.0777 108132.1 9 + 237.1031 108207.9 9 + 249.0893 5255847.5 459 + 250.0971 4281748.5 374 + 251.1048 11434527 999 + 275.1058 125597.4 10 + 317.1524 304180.7 26 + 319.1675 6408567 559 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999355.txt b/Eawag/MSBNK-Eawag-EQ09999355.txt new file mode 100644 index 00000000000..192e6abdfd7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999355.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ09999355 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-392 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.324 min +MS$FOCUSED_ION: BASE_PEAK 363.157 +MS$FOCUSED_ION: PRECURSOR_M/Z 363.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f6t-0190000000-9326eab8347a70ccdc32 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0506 C6H6N- 1 92.0506 -0.21 + 117.0456 C7H5N2- 1 117.0458 -1.76 + 131.0363 C6H3N4- 1 131.0363 0.1 + 142.0412 C8H4N3- 1 142.0411 0.7 + 148.0629 C6H6N5- 1 148.0629 0.42 + 156.0564 C9H6N3- 1 156.0567 -1.83 + 158.0469 C7H4N5- 1 158.0472 -1.92 + 168.0565 C10H6N3- 1 168.0567 -1.26 + 175.0737 C7H7N6- 1 175.0738 -0.23 + 183.0677 C10H7N4- 1 183.0676 0.18 + 193.0521 C11H5N4- 1 193.052 0.79 + 197.0827 C11H9N4- 1 197.0833 -2.95 + 208.0629 C11H6N5- 1 208.0629 0.29 + 210.0788 C11H8N5- 1 210.0785 1.11 + 222.0783 C12H8N5- 1 222.0785 -0.89 + 235.0744 C14H9N3O- 2 235.0751 -2.94 + 249.0893 C13H9N6- 1 249.0894 -0.48 + 250.0968 C13H10N6- 1 250.0972 -1.88 + 251.1048 C13H11N6- 1 251.1051 -1.07 + 275.1049 C15H11N6- 1 275.1051 -0.47 + 317.1511 C18H17N6- 1 317.152 -2.91 + 319.1669 C18H19N6- 1 319.1677 -2.29 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 92.0506 116936.8 15 + 117.0456 117722.3 15 + 131.0363 167649 21 + 142.0412 63173.9 8 + 148.0629 114227.3 14 + 156.0564 265972.4 34 + 158.0469 464882 59 + 168.0565 291910.7 37 + 175.0737 699805.4 89 + 183.0677 446830.3 57 + 193.0521 803909.5 103 + 197.0827 142063.4 18 + 208.0629 442026.8 56 + 210.0788 827504.4 106 + 222.0783 478486.3 61 + 235.0744 110611.3 14 + 249.0893 7775474.5 999 + 250.0968 1111606.8 142 + 251.1048 6026748.5 774 + 275.1049 327970.5 42 + 317.1511 123146.8 15 + 319.1669 404889.3 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999356.txt b/Eawag/MSBNK-Eawag-EQ09999356.txt new file mode 100644 index 00000000000..92d0888de1b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999356.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ09999356 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-392 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.324 min +MS$FOCUSED_ION: BASE_PEAK 363.157 +MS$FOCUSED_ION: PRECURSOR_M/Z 363.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0690000000-e8b412e8a3a209807634 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0146 C3HN2- 1 65.0145 1.3 + 90.0098 C4N3- 1 90.0098 -0.21 + 92.0506 C6H6N- 1 92.0506 0.54 + 106.0411 C5H4N3- 1 106.0411 0.05 + 117.0455 C7H5N2- 1 117.0458 -2.74 + 131.0367 C6H3N4- 1 131.0363 2.77 + 133.0523 C6H5N4- 1 133.052 2.17 + 142.0409 C8H4N3- 1 142.0411 -1.02 + 148.0627 C6H6N5- 1 148.0629 -1.23 + 156.0565 C9H6N3- 1 156.0567 -1.14 + 158.0468 C7H4N5- 1 158.0472 -2.4 + 166.0414 C10H4N3- 1 166.0411 2.17 + 168.0566 C10H6N3- 1 168.0567 -0.63 + 175.0735 C7H7N6- 1 175.0738 -1.63 + 181.0523 C10H5N4- 1 181.052 2.09 + 182.0596 C10H6N4- 1 182.0598 -1.26 + 183.0668 C10H7N4- 1 183.0676 -4.24 + 193.052 C11H5N4- 1 193.052 0.16 + 197.0829 C11H9N4- 1 197.0833 -2.03 + 199.0744 C9H7N6- 2 199.0738 3.04 + 208.0628 C11H6N5- 1 208.0629 -0.45 + 210.0793 C11H8N5- 2 210.0785 3.94 + 222.0782 C12H8N5- 1 222.0785 -1.65 + 249.0894 C13H9N6- 1 249.0894 -0.24 + 250.0963 C13H10N6- 1 250.0972 -3.89 + 251.105 C13H11N6- 1 251.1051 -0.46 + 275.1051 C15H11N6- 2 275.1051 0.09 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 65.0146 113820.5 22 + 90.0098 89953.8 17 + 92.0506 139016.6 27 + 106.0411 106871.8 21 + 117.0455 266446.1 53 + 131.0367 270406.3 53 + 133.0523 194836.7 38 + 142.0409 716179.6 142 + 148.0627 244343 48 + 156.0565 343593.6 68 + 158.0468 575194.2 114 + 166.0414 114037.7 22 + 168.0566 252974.8 50 + 175.0735 727536.8 144 + 181.0523 192477.4 38 + 182.0596 156155.1 31 + 183.0668 408159.3 81 + 193.052 825565.1 164 + 197.0829 110787 22 + 199.0744 133857.5 26 + 208.0628 611305.1 121 + 210.0793 343333.9 68 + 222.0782 849338.9 168 + 249.0894 5021398 999 + 250.0963 196264.5 39 + 251.105 1121162.5 223 + 275.1051 167324.2 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999357.txt b/Eawag/MSBNK-Eawag-EQ09999357.txt new file mode 100644 index 00000000000..904e8539de6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999357.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ09999357 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-392 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.324 min +MS$FOCUSED_ION: BASE_PEAK 363.157 +MS$FOCUSED_ION: PRECURSOR_M/Z 363.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-2910000000-4a6e752b4940ac559347 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0065 C3N2- 1 64.0067 -2.66 + 65.0145 C3HN2- 1 65.0145 0.24 + 66.0098 C2N3- 1 66.0098 0.1 + 80.0252 C3H2N3- 1 80.0254 -2.27 + 90.0096 C4N3- 1 90.0098 -1.65 + 92.0509 C6H6N- 1 92.0506 4.02 + 106.0288 C4H2N4- 1 106.0285 3.31 + 106.0412 C5H4N3- 1 106.0411 1.2 + 117.0209 C5HN4- 1 117.0207 1.87 + 117.0456 C7H5N2- 1 117.0458 -1.63 + 131.0359 C6H3N4- 1 131.0363 -3.4 + 132.032 C5H2N5- 1 132.0316 3.48 + 133.0517 C6H5N4- 1 133.052 -1.73 + 142.0409 C8H4N3- 1 142.0411 -0.91 + 148.0628 C6H6N5- 1 148.0629 -0.41 + 156.0571 C9H6N3- 1 156.0567 2.67 + 158.0477 C7H4N5- 1 158.0472 3.2 + 166.0414 C10H4N3- 1 166.0411 1.71 + 168.0565 C10H6N3- 1 168.0567 -1.35 + 175.074 C7H7N6- 1 175.0738 1.6 + 181.0523 C10H5N4- 1 181.052 2.09 + 183.0675 C10H7N4- 1 183.0676 -0.74 + 193.0514 C11H5N4- 1 193.052 -2.84 + 199.0732 C9H7N6- 1 199.0738 -3.1 + 208.0637 C11H6N5- 2 208.0629 3.95 + 222.0779 C12H8N5- 1 222.0785 -2.68 + 249.0892 C13H9N6- 1 249.0894 -0.85 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 64.0065 311353 172 + 65.0145 419335 232 + 66.0098 68077.7 37 + 80.0252 89630.2 49 + 90.0096 471685.8 261 + 92.0509 77881 43 + 106.0288 146213.5 80 + 106.0412 98451 54 + 117.0209 200092.2 110 + 117.0456 663768.1 367 + 131.0359 525274.8 290 + 132.032 103712.6 57 + 133.0517 288593 159 + 142.0409 1804394.9 999 + 148.0628 287493 159 + 156.0571 156868.9 86 + 158.0477 380577.8 210 + 166.0414 406672.9 225 + 168.0565 123557.3 68 + 175.074 189229.8 104 + 181.0523 311817.9 172 + 183.0675 102505.3 56 + 193.0514 335192.7 185 + 199.0732 126952.6 70 + 208.0637 224831.6 124 + 222.0779 384986.5 213 + 249.0892 472455.8 261 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999358.txt b/Eawag/MSBNK-Eawag-EQ09999358.txt new file mode 100644 index 00000000000..7292927bbdc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999358.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ09999358 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-392 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.324 min +MS$FOCUSED_ION: BASE_PEAK 363.157 +MS$FOCUSED_ION: PRECURSOR_M/Z 363.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-4900000000-bc056aaaf5c6b8239dd4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0066 C3N2- 1 64.0067 -0.75 + 65.0144 C3HN2- 1 65.0145 -1.17 + 66.0098 C2N3- 1 66.0098 0.67 + 80.0254 C3H2N3- 1 80.0254 -0.17 + 90.0097 C4N3- 1 90.0098 -0.98 + 106.0283 C4H2N4- 1 106.0285 -2.01 + 115.0303 C7H3N2- 1 115.0302 0.79 + 117.021 C5HN4- 1 117.0207 2.98 + 117.0456 C7H5N2- 1 117.0458 -2.09 + 131.0364 C6H3N4- 1 131.0363 0.68 + 132.0317 C5H2N5- 1 132.0316 0.7 + 133.0522 C6H5N4- 1 133.052 1.48 + 142.041 C8H4N3- 1 142.0411 -0.59 + 158.0475 C7H4N5- 1 158.0472 1.56 + 166.041 C10H4N3- 1 166.0411 -0.13 + 181.0525 C10H5N4- 2 181.052 2.68 + 193.0526 C11H5N4- 2 193.052 3.01 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 64.0066 514621.7 364 + 65.0144 477484.3 337 + 66.0098 140553.9 99 + 80.0254 88790.9 62 + 90.0097 562213.6 397 + 106.0283 112206 79 + 115.0303 101935.6 72 + 117.021 185871.2 131 + 117.0456 540211.7 382 + 131.0364 263466.5 186 + 132.0317 59581.6 42 + 133.0522 178089 126 + 142.041 1411617.4 999 + 158.0475 251389.4 177 + 166.041 211702.2 149 + 181.0525 66542.1 47 + 193.0526 96114.7 68 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999359.txt b/Eawag/MSBNK-Eawag-EQ09999359.txt new file mode 100644 index 00000000000..ca371394432 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999359.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ09999359 +RECORD_TITLE: BI-4926; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99993 +CH$NAME: BI-4926 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N6O2 +CH$EXACT_MASS: 364.16477388 +CH$SMILES: CC1=NC2=C(NC3=C(C=CC=C3)C(O)=O)N=CN=C2C(NC2CCCC2)=N1 +CH$IUPAC: InChI=1S/C19H20N6O2/c1-11-22-16-15(18(23-11)24-12-6-2-3-7-12)20-10-21-17(16)25-14-9-5-4-8-13(14)19(26)27/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,26,27)(H,20,21,25)(H,22,23,24) +CH$LINK: INCHIKEY JARVQZZSZRJQGH-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-392 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.324 min +MS$FOCUSED_ION: BASE_PEAK 363.157 +MS$FOCUSED_ION: PRECURSOR_M/Z 363.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0296-9600000000-fdd2ee43ba802177d730 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0066 C3N2- 1 64.0067 -1.11 + 65.0144 C3HN2- 1 65.0145 -1.28 + 66.0097 C2N3- 1 66.0098 -1.52 + 80.0254 C3H2N3- 1 80.0254 -0.17 + 90.0096 C4N3- 1 90.0098 -1.99 + 115.0305 C7H3N2- 1 115.0302 2.92 + 117.0209 C5HN4- 1 117.0207 2.07 + 117.0456 C7H5N2- 1 117.0458 -2.02 + 130.0288 C6H2N4- 1 130.0285 2.09 + 131.0364 C6H3N4- 1 131.0363 0.68 + 133.0522 C6H5N4- 1 133.052 1.48 + 142.0409 C8H4N3- 1 142.0411 -1.45 + 158.0475 C7H4N5- 1 158.0472 1.85 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 64.0066 828178.6 999 + 65.0144 510523 615 + 66.0097 266106.5 320 + 80.0254 102332.9 123 + 90.0096 770768 929 + 115.0305 146402.2 176 + 117.0209 116060.1 139 + 117.0456 309073.3 372 + 130.0288 68387.8 82 + 131.0364 175932.3 212 + 133.0522 81707.3 98 + 142.0409 790810.4 953 + 158.0475 73447.7 88 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999401.txt b/Eawag/MSBNK-Eawag-EQ09999401.txt new file mode 100644 index 00000000000..de64ae504c0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999401.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ09999401 +RECORD_TITLE: BI-9564; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99994 +CH$NAME: BI-9564 +CH$NAME: 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(CN(C)C)=C(OC)C=C1C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-13-8-19(26-5)15(9-18(13)25-4)17-12-23(3)20(24)16-10-21-7-6-14(16)17/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:117072549 +CH$LINK: INCHIKEY BJFSUDWKXGMUKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-382 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.216 min +MS$FOCUSED_ION: BASE_PEAK 177.5941 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0009000000-97d1052d9040e1ef8442 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 309.1234 C18H17N2O3+ 1 309.1234 -0.01 + 354.1814 C20H24N3O3+ 1 354.1812 0.42 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 309.1234 335068992 999 + 354.1814 166691712 496 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999402.txt b/Eawag/MSBNK-Eawag-EQ09999402.txt new file mode 100644 index 00000000000..516e7e964e4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999402.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ09999402 +RECORD_TITLE: BI-9564; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99994 +CH$NAME: BI-9564 +CH$NAME: 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(CN(C)C)=C(OC)C=C1C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-13-8-19(26-5)15(9-18(13)25-4)17-12-23(3)20(24)16-10-21-7-6-14(16)17/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:117072549 +CH$LINK: INCHIKEY BJFSUDWKXGMUKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.216 min +MS$FOCUSED_ION: BASE_PEAK 177.5941 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0009000000-76d317ca706d56fe85cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 264.0904 C16H12N2O2+ 1 264.0893 3.97 + 279.1128 C17H15N2O2+ 1 279.1128 0.04 + 281.1278 C17H17N2O2+ 1 281.1285 -2.22 + 297.1238 C17H17N2O3+ 1 297.1234 1.4 + 309.1234 C18H17N2O3+ 1 309.1234 -0.01 + 354.1813 C20H24N3O3+ 1 354.1812 0.16 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 264.0904 2964955 8 + 279.1128 18838512 52 + 281.1278 1473377.6 4 + 297.1238 4758552.5 13 + 309.1234 359854336 999 + 354.1813 60919712 169 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999403.txt b/Eawag/MSBNK-Eawag-EQ09999403.txt new file mode 100644 index 00000000000..94ea76c3767 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999403.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ09999403 +RECORD_TITLE: BI-9564; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99994 +CH$NAME: BI-9564 +CH$NAME: 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(CN(C)C)=C(OC)C=C1C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-13-8-19(26-5)15(9-18(13)25-4)17-12-23(3)20(24)16-10-21-7-6-14(16)17/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:117072549 +CH$LINK: INCHIKEY BJFSUDWKXGMUKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.216 min +MS$FOCUSED_ION: BASE_PEAK 177.5941 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-06vi-0094000000-9ee02c7be27ed7232599 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0445 C3H6NO+ 1 72.0444 1.16 + 222.0914 C15H12NO+ 1 222.0913 0.47 + 236.0938 C15H12N2O+ 1 236.0944 -2.81 + 238.0855 C15H12NO2+ 1 238.0863 -3.12 + 248.0951 C16H12N2O+ 1 248.0944 2.83 + 249.0662 C15H9N2O2+ 1 249.0659 1.58 + 249.1022 C16H13N2O+ 1 249.1022 -0.11 + 251.1188 C16H15N2O+ 1 251.1179 3.44 + 261.1023 C17H13N2O+ 1 261.1022 0.38 + 263.0826 C16H11N2O2+ 1 263.0815 4.26 + 264.0895 C16H12N2O2+ 1 264.0893 0.5 + 279.1128 C17H15N2O2+ 1 279.1128 0.04 + 281.0919 C16H13N2O3+ 1 281.0921 -0.45 + 281.1295 C17H17N2O2+ 1 281.1285 3.86 + 294.0997 C17H14N2O3+ 1 294.0999 -0.54 + 295.1071 C17H15N2O3+ 1 295.1077 -2.13 + 297.1237 C17H17N2O3+ 1 297.1234 1.19 + 309.1235 C18H17N2O3+ 1 309.1234 0.29 + 354.181 C20H24N3O3+ 1 354.1812 -0.53 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 72.0445 5118291 45 + 222.0914 2950919.8 25 + 236.0938 6895844.5 60 + 238.0855 2113085 18 + 248.0951 8521716 75 + 249.0662 4750230 41 + 249.1022 4209584 37 + 251.1188 4018155.2 35 + 261.1023 1630440.2 14 + 263.0826 2841777.8 25 + 264.0895 66597212 586 + 279.1128 113431592 999 + 281.0919 12634443 111 + 281.1295 4543786.5 40 + 294.0997 1420209.8 12 + 295.1071 7886217.5 69 + 297.1237 7063008.5 62 + 309.1235 105561944 929 + 354.181 17084570 150 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999404.txt b/Eawag/MSBNK-Eawag-EQ09999404.txt new file mode 100644 index 00000000000..92b53919d10 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999404.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ09999404 +RECORD_TITLE: BI-9564; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99994 +CH$NAME: BI-9564 +CH$NAME: 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(CN(C)C)=C(OC)C=C1C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-13-8-19(26-5)15(9-18(13)25-4)17-12-23(3)20(24)16-10-21-7-6-14(16)17/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:117072549 +CH$LINK: INCHIKEY BJFSUDWKXGMUKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.216 min +MS$FOCUSED_ION: BASE_PEAK 177.5941 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dr-0090000000-ec194f20277324410f3d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.83 + 72.0444 C3H6NO+ 1 72.0444 -0.54 + 195.0681 C13H9NO+ 1 195.0679 1.19 + 197.0718 C12H9N2O+ 1 197.0709 4.55 + 207.0921 C14H11N2+ 1 207.0917 2.06 + 208.0761 C14H10NO+ 1 208.0757 2.16 + 208.0997 C14H12N2+ 1 208.0995 1.03 + 222.0913 C15H12NO+ 1 222.0913 -0.22 + 234.0792 C15H10N2O+ 1 234.0788 1.96 + 235.087 C15H11N2O+ 1 235.0866 1.58 + 236.0945 C15H12N2O+ 1 236.0944 0.49 + 238.0861 C15H12NO2+ 1 238.0863 -0.75 + 247.0871 C16H11N2O+ 1 247.0866 2.03 + 248.095 C16H12N2O+ 1 248.0944 2.4 + 249.0666 C15H9N2O2+ 1 249.0659 2.81 + 249.1017 C16H13N2O+ 1 249.1022 -2.13 + 251.1174 C16H15N2O+ 1 251.1179 -2.09 + 261.1026 C17H13N2O+ 1 261.1022 1.44 + 263.0817 C16H11N2O2+ 1 263.0815 0.67 + 264.0894 C16H12N2O2+ 1 264.0893 0.39 + 265.0967 C16H13N2O2+ 1 265.0972 -1.73 + 279.1128 C17H15N2O2+ 1 279.1128 0.15 + 281.0924 C16H13N2O3+ 1 281.0921 1.07 + 281.1276 C17H17N2O2+ 1 281.1285 -3.19 + 293.0929 C17H13N2O3+ 1 293.0921 2.93 + 294.0996 C17H14N2O3+ 1 294.0999 -1.17 + 295.1078 C17H15N2O3+ 1 295.1077 0.25 + 309.1235 C18H17N2O3+ 1 309.1234 0.29 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 56.0494 1609525.4 17 + 72.0444 8111452.5 85 + 195.0681 5230853.5 55 + 197.0718 1568671.5 16 + 207.0921 1619603.5 17 + 208.0761 1575446.2 16 + 208.0997 3046277.5 32 + 222.0913 2665816 28 + 234.0792 1345896.1 14 + 235.087 19738114 208 + 236.0945 42544580 450 + 238.0861 3219022.2 34 + 247.0871 7663729.5 81 + 248.095 10748602 113 + 249.0666 23074038 244 + 249.1017 4156469.5 44 + 251.1174 4695857.5 49 + 261.1026 1692831.2 17 + 263.0817 10687532 113 + 264.0894 94353880 999 + 265.0967 2759567.5 29 + 279.1128 30991328 328 + 281.0924 25428364 269 + 281.1276 1739270.9 18 + 293.0929 777683.8 8 + 294.0996 1246517.8 13 + 295.1078 7663520.5 81 + 309.1235 11517207 121 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999405.txt b/Eawag/MSBNK-Eawag-EQ09999405.txt new file mode 100644 index 00000000000..810df51b21a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999405.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ09999405 +RECORD_TITLE: BI-9564; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99994 +CH$NAME: BI-9564 +CH$NAME: 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(CN(C)C)=C(OC)C=C1C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-13-8-19(26-5)15(9-18(13)25-4)17-12-23(3)20(24)16-10-21-7-6-14(16)17/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:117072549 +CH$LINK: INCHIKEY BJFSUDWKXGMUKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.216 min +MS$FOCUSED_ION: BASE_PEAK 177.5941 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000j-0190000000-5fa154ae82ccd0cb3177 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.42 + 72.0445 C3H6NO+ 1 72.0444 0.84 + 159.0558 C9H7N2O+ 1 159.0553 3.02 + 167.0733 C12H9N+ 1 167.073 2.37 + 180.0815 C13H10N+ 1 180.0808 4.15 + 181.0887 C13H11N+ 1 181.0886 0.69 + 195.0679 C13H9NO+ 1 195.0679 -0.06 + 197.0708 C12H9N2O+ 1 197.0709 -0.56 + 207.091 C14H11N2+ 1 207.0917 -3.1 + 208.0749 C14H10NO+ 1 208.0757 -3.63 + 208.0998 C14H12N2+ 1 208.0995 1.62 + 218.0846 C15H10N2+ 1 218.0838 3.48 + 219.0922 C15H11N2+ 1 219.0917 2.36 + 221.0712 C14H9N2O+ 1 221.0709 1.02 + 223.0623 C14H9NO2+ 1 223.0628 -2.15 + 223.0872 C14H11N2O+ 1 223.0866 2.95 + 233.0712 C15H9N2O+ 1 233.0709 0.98 + 234.0778 C15H10N2O+ 1 234.0788 -3.97 + 235.0867 C15H11N2O+ 1 235.0866 0.61 + 236.0944 C15H12N2O+ 1 236.0944 -0.16 + 247.087 C16H11N2O+ 1 247.0866 1.66 + 248.0946 C16H12N2O+ 1 248.0944 0.68 + 249.0662 C15H9N2O2+ 1 249.0659 1.28 + 253.098 C15H13N2O2+ 1 253.0972 3.23 + 263.0815 C16H11N2O2+ 1 263.0815 0.09 + 264.0894 C16H12N2O2+ 1 264.0893 0.27 + 265.0963 C16H13N2O2+ 1 265.0972 -3.34 + 267.1123 C16H15N2O2+ 1 267.1128 -2.04 + 279.1127 C17H15N2O2+ 1 279.1128 -0.4 + 281.0925 C16H13N2O3+ 1 281.0921 1.51 + 293.0909 C17H13N2O3+ 1 293.0921 -3.84 + 295.1086 C17H15N2O3+ 1 295.1077 3.04 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 56.0495 868867 18 + 72.0445 4144204.5 86 + 159.0558 1685963.5 35 + 167.0733 2285953.2 47 + 180.0815 2990701.5 62 + 181.0887 2307252 48 + 195.0679 18552278 386 + 197.0708 2202942.2 45 + 207.091 6912615.5 144 + 208.0749 1828563.4 38 + 208.0998 5809710 121 + 218.0846 1445338.6 30 + 219.0922 2186993 45 + 221.0712 15809332 329 + 223.0623 1551685.8 32 + 223.0872 1897462.5 39 + 233.0712 1552318 32 + 234.0778 3549972.8 73 + 235.0867 47948676 999 + 236.0944 32863326 684 + 247.087 12365604 257 + 248.0946 2972636.8 61 + 249.0662 34411300 716 + 253.098 1270108.6 26 + 263.0815 15828449 329 + 264.0894 21073214 439 + 265.0963 3626136.8 75 + 267.1123 1998756.5 41 + 279.1127 2591000.8 53 + 281.0925 19930474 415 + 293.0909 2593375 54 + 295.1086 4146543.2 86 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999406.txt b/Eawag/MSBNK-Eawag-EQ09999406.txt new file mode 100644 index 00000000000..9f73cd4a72a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999406.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ09999406 +RECORD_TITLE: BI-9564; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99994 +CH$NAME: BI-9564 +CH$NAME: 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(CN(C)C)=C(OC)C=C1C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-13-8-19(26-5)15(9-18(13)25-4)17-12-23(3)20(24)16-10-21-7-6-14(16)17/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:117072549 +CH$LINK: INCHIKEY BJFSUDWKXGMUKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.216 min +MS$FOCUSED_ION: BASE_PEAK 177.5941 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0072-0290000000-f6e58d170b5fd5fe7299 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0497 C3H6N+ 1 56.0495 3.27 + 72.0443 C3H6NO+ 1 72.0444 -1.07 + 159.0555 C9H7N2O+ 1 159.0553 1.1 + 165.0698 C13H9+ 1 165.0699 -0.24 + 166.0648 C12H8N+ 1 166.0651 -1.68 + 167.0731 C12H9N+ 1 167.073 0.81 + 179.0728 C13H9N+ 1 179.073 -0.61 + 180.0808 C13H10N+ 1 180.0808 0 + 181.0894 C13H11N+ 1 181.0886 4.4 + 185.0704 C11H9N2O+ 1 185.0709 -2.84 + 193.0755 C13H9N2+ 1 193.076 -2.97 + 194.0603 C13H8NO+ 1 194.06 1.5 + 195.068 C13H9NO+ 1 195.0679 0.49 + 197.0709 C12H9N2O+ 1 197.0709 -0.32 + 205.0762 C14H9N2+ 1 205.076 0.71 + 206.0842 C14H10N2+ 1 206.0838 1.76 + 207.0915 C14H11N2+ 1 207.0917 -1.04 + 208.0751 C14H10NO+ 1 208.0757 -2.9 + 208.0997 C14H12N2+ 1 208.0995 1.18 + 218.0842 C15H10N2+ 1 218.0838 1.38 + 219.0918 C15H11N2+ 1 219.0917 0.48 + 221.0709 C14H9N2O+ 1 221.0709 -0.15 + 223.0871 C14H11N2O+ 1 223.0866 2.27 + 233.0716 C15H9N2O+ 1 233.0709 2.74 + 234.0783 C15H10N2O+ 1 234.0788 -2.08 + 235.0867 C15H11N2O+ 1 235.0866 0.61 + 236.0947 C15H12N2O+ 1 236.0944 1.26 + 237.1019 C15H13N2O+ 1 237.1022 -1.3 + 247.0867 C16H11N2O+ 1 247.0866 0.42 + 249.066 C15H9N2O2+ 1 249.0659 0.66 + 253.0976 C15H13N2O2+ 1 253.0972 1.61 + 263.082 C16H11N2O2+ 1 263.0815 2.06 + 264.0899 C16H12N2O2+ 1 264.0893 2.24 + 281.0923 C16H13N2O3+ 1 281.0921 0.85 + 293.0921 C17H13N2O3+ 1 293.0921 0.02 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 56.0497 1656962.5 32 + 72.0443 2583257.8 51 + 159.0555 1679250.6 33 + 165.0698 1393715.4 27 + 166.0648 5779695 114 + 167.0731 9555904 189 + 179.0728 2698885.2 53 + 180.0808 7516792 149 + 181.0894 3811311.2 75 + 185.0704 810651.8 16 + 193.0755 8349390 165 + 194.0603 2501537 49 + 195.068 18287312 362 + 197.0709 2240374.2 44 + 205.0762 3143511.8 62 + 206.0842 2730167 54 + 207.0915 11280732 223 + 208.0751 3513178.8 69 + 208.0997 3179893.5 63 + 218.0842 1784544.4 35 + 219.0918 2303772.5 45 + 221.0709 28637464 567 + 223.0871 2802904.2 55 + 233.0716 3287297 65 + 234.0783 3940634.2 78 + 235.0867 50379888 999 + 236.0947 8137010.5 161 + 237.1019 5482703.5 108 + 247.0867 10188231 202 + 249.066 24139996 478 + 253.0976 4780801 94 + 263.082 12022503 238 + 264.0899 2544484.8 50 + 281.0923 10519430 208 + 293.0921 6217168 123 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999407.txt b/Eawag/MSBNK-Eawag-EQ09999407.txt new file mode 100644 index 00000000000..02dda6a02bd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999407.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ09999407 +RECORD_TITLE: BI-9564; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99994 +CH$NAME: BI-9564 +CH$NAME: 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(CN(C)C)=C(OC)C=C1C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-13-8-19(26-5)15(9-18(13)25-4)17-12-23(3)20(24)16-10-21-7-6-14(16)17/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:117072549 +CH$LINK: INCHIKEY BJFSUDWKXGMUKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.216 min +MS$FOCUSED_ION: BASE_PEAK 177.5941 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01bc-0930000000-935076c1a0b12b04b67f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0494 C7H6N+ 1 104.0495 -1.09 + 115.0541 C9H7+ 1 115.0542 -1.14 + 139.0541 C11H7+ 1 139.0542 -0.68 + 140.0493 C10H6N+ 1 140.0495 -1.08 + 140.0621 C11H8+ 1 140.0621 0.65 + 151.0543 C12H7+ 1 151.0542 0.44 + 152.0623 C12H8+ 1 152.0621 1.66 + 153.07 C12H9+ 1 153.0699 0.76 + 154.0652 C11H8N+ 1 154.0651 0.2 + 155.0609 C10H7N2+ 1 155.0604 3.67 + 163.0536 C13H7+ 1 163.0542 -4.02 + 164.0487 C12H6N+ 1 164.0495 -4.52 + 165.0705 C13H9+ 1 165.0699 3.55 + 166.0651 C12H8N+ 1 166.0651 -0.39 + 167.0729 C12H9N+ 1 167.073 -0.37 + 177.0576 C13H7N+ 1 177.0573 1.77 + 178.0654 C13H8N+ 1 178.0651 1.69 + 180.081 C13H10N+ 1 180.0808 1.44 + 185.0709 C11H9N2O+ 1 185.0709 -0.2 + 190.0649 C14H8N+ 1 190.0651 -1.31 + 192.0673 C13H8N2+ 1 192.0682 -4.67 + 193.076 C13H9N2+ 1 193.076 -0.12 + 194.0604 C13H8NO+ 1 194.06 1.73 + 205.0755 C14H9N2+ 1 205.076 -2.34 + 206.0839 C14H10N2+ 1 206.0838 0.2 + 207.0918 C14H11N2+ 1 207.0917 0.36 + 208.0762 C14H10NO+ 1 208.0757 2.24 + 217.0767 C15H9N2+ 1 217.076 2.92 + 218.0845 C15H10N2+ 1 218.0838 2.85 + 220.0628 C14H8N2O+ 1 220.0631 -1.41 + 221.0711 C14H9N2O+ 1 221.0709 0.88 + 223.087 C14H11N2O+ 1 223.0866 1.79 + 233.0717 C15H9N2O+ 1 233.0709 3.27 + 234.0795 C15H10N2O+ 1 234.0788 3.2 + 235.0872 C15H11N2O+ 1 235.0866 2.55 + 249.0671 C15H9N2O2+ 1 249.0659 4.83 + 293.0912 C17H13N2O3+ 1 293.0921 -2.8 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 104.0494 997417.1 45 + 115.0541 1312077.9 59 + 139.0541 13390426 607 + 140.0493 4405922.5 200 + 140.0621 5485588.5 249 + 151.0543 2129117.8 96 + 152.0623 6689336.5 303 + 153.07 2968782.5 134 + 154.0652 2181579.2 99 + 155.0609 1419110.5 64 + 163.0536 998735.1 45 + 164.0487 1226800.8 55 + 165.0705 2012747.4 91 + 166.0651 21769932 988 + 167.0729 11424636 518 + 177.0576 1530337.5 69 + 178.0654 3088338 140 + 180.081 9553014 433 + 185.0709 2949997 133 + 190.0649 3404083.8 154 + 192.0673 22003048 999 + 193.076 6313999 286 + 194.0604 3330116 151 + 205.0755 6076279.5 275 + 206.0839 4753780 215 + 207.0918 5961810 270 + 208.0762 1312635.9 59 + 217.0767 1732047.9 78 + 218.0845 1372462.2 62 + 220.0628 6901606.5 313 + 221.0711 9948068 451 + 223.087 1516053.1 68 + 233.0717 2201900 99 + 234.0795 2786487.2 126 + 235.0872 5848591 265 + 249.0671 1067232.6 48 + 293.0912 1366699.8 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999408.txt b/Eawag/MSBNK-Eawag-EQ09999408.txt new file mode 100644 index 00000000000..ec3dfadd837 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999408.txt @@ -0,0 +1,132 @@ +ACCESSION: MSBNK-Eawag-EQ09999408 +RECORD_TITLE: BI-9564; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99994 +CH$NAME: BI-9564 +CH$NAME: 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(CN(C)C)=C(OC)C=C1C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-13-8-19(26-5)15(9-18(13)25-4)17-12-23(3)20(24)16-10-21-7-6-14(16)17/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:117072549 +CH$LINK: INCHIKEY BJFSUDWKXGMUKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.216 min +MS$FOCUSED_ION: BASE_PEAK 177.5941 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00ku-0900000000-630f8461d9d0e3aa8e48 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.84 + 77.0385 C6H5+ 1 77.0386 -0.8 + 89.0386 C7H5+ 1 89.0386 0.18 + 91.0542 C7H7+ 1 91.0542 -0.25 + 95.0494 C6H7O+ 1 95.0491 2.5 + 102.0467 C8H6+ 1 102.0464 2.49 + 113.0385 C9H5+ 1 113.0386 -0.52 + 114.0468 C9H6+ 1 114.0464 3.51 + 115.0541 C9H7+ 1 115.0542 -0.68 + 116.0494 C8H6N+ 1 116.0495 -0.38 + 126.0464 C10H6+ 1 126.0464 0.22 + 127.0544 C10H7+ 1 127.0542 1.61 + 128.0497 C9H6N+ 1 128.0495 1.69 + 129.0449 C8H5N2+ 1 129.0447 1.59 + 139.0543 C11H7+ 1 139.0542 0.2 + 140.0497 C10H6N+ 1 140.0495 1.43 + 140.0626 C11H8+ 1 140.0621 3.59 + 142.0529 C9H6N2+ 1 142.0525 2.53 + 145.0653 C10H9O+ 1 145.0648 3.27 + 150.0465 C12H6+ 1 150.0464 0.83 + 151.0549 C12H7+ 1 151.0542 4.58 + 152.0623 C12H8+ 1 152.0621 1.36 + 153.0576 C11H7N+ 1 153.0573 1.78 + 153.0704 C12H9+ 1 153.0699 3.55 + 154.0654 C11H8N+ 1 154.0651 1.98 + 155.0607 C10H7N2+ 1 155.0604 1.8 + 163.0546 C13H7+ 1 163.0542 2.34 + 164.0492 C12H6N+ 1 164.0495 -1.83 + 166.0654 C12H8N+ 1 166.0651 1.54 + 167.0731 C12H9N+ 1 167.073 1 + 169.0646 C12H9O+ 1 169.0648 -1.39 + 170.0602 C11H8NO+ 1 170.06 0.81 + 177.0575 C13H7N+ 1 177.0573 1.17 + 179.0603 C12H7N2+ 1 179.0604 -0.34 + 180.081 C13H10N+ 1 180.0808 1.36 + 185.0709 C11H9N2O+ 1 185.0709 -0.2 + 190.0649 C14H8N+ 1 190.0651 -1.07 + 191.0584 C10H9NO3+ 1 191.0577 3.73 + 192.0681 C13H8N2+ 1 192.0682 -0.7 + 193.0767 C13H9N2+ 1 193.076 3.36 + 205.076 C14H9N2+ 1 205.076 0.04 + 206.0846 C14H10N2+ 1 206.0838 3.68 + 220.0638 C14H8N2O+ 1 220.0631 2.95 + 221.0715 C14H9N2O+ 1 221.0709 2.75 + 233.0705 C15H9N2O+ 1 233.0709 -1.71 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 51.0229 958077.6 23 + 77.0385 1879222.4 45 + 89.0386 1653847.5 40 + 91.0542 1193091 29 + 95.0494 1801204.4 44 + 102.0467 1053788.4 25 + 113.0385 1506947.5 36 + 114.0468 1681256.1 41 + 115.0541 5708675.5 139 + 116.0494 1175754.9 28 + 126.0464 1341947.5 32 + 127.0544 1996009 48 + 128.0497 1522007.5 37 + 129.0449 1273605.8 31 + 139.0543 40836280 999 + 140.0497 13253747 324 + 140.0626 2962334.5 72 + 142.0529 2531328 61 + 145.0653 1056832.6 25 + 150.0465 2644626.8 64 + 151.0549 4029248.8 98 + 152.0623 15092835 369 + 153.0576 2355641.8 57 + 153.0704 2006705.1 49 + 154.0654 2987577 73 + 155.0607 3831826.5 93 + 163.0546 3126712.8 76 + 164.0492 9731415 238 + 166.0654 16422586 401 + 167.0731 4169943.5 102 + 169.0646 4099043 100 + 170.0602 1316561.1 32 + 177.0575 3221886.2 78 + 179.0603 3069134 75 + 180.081 3106242.8 75 + 185.0709 2310498.5 56 + 190.0649 2424080.5 59 + 191.0584 5346836 130 + 192.0681 18263788 446 + 193.0767 2510856.5 61 + 205.076 6340475 155 + 206.0846 2004117 49 + 220.0638 1950201.8 47 + 221.0715 3070592.5 75 + 233.0705 1169487.6 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999409.txt b/Eawag/MSBNK-Eawag-EQ09999409.txt new file mode 100644 index 00000000000..de66a479192 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999409.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Eawag-EQ09999409 +RECORD_TITLE: BI-9564; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99994 +CH$NAME: BI-9564 +CH$NAME: 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(CN(C)C)=C(OC)C=C1C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-13-8-19(26-5)15(9-18(13)25-4)17-12-23(3)20(24)16-10-21-7-6-14(16)17/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:117072549 +CH$LINK: INCHIKEY BJFSUDWKXGMUKA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.216 min +MS$FOCUSED_ION: BASE_PEAK 177.5941 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01p9-1900000000-cabdb061a6757e452e5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.62 + 53.0386 C4H5+ 1 53.0386 1.19 + 63.023 C5H3+ 1 63.0229 0.38 + 65.0387 C5H5+ 1 65.0386 1.26 + 75.023 C6H3+ 1 75.0229 1.4 + 77.0387 C6H5+ 1 77.0386 1.97 + 89.0385 C7H5+ 1 89.0386 -0.33 + 95.0492 C6H7O+ 1 95.0491 0.66 + 102.0464 C8H6+ 1 102.0464 -0.27 + 113.0384 C9H5+ 1 113.0386 -1.12 + 114.0465 C9H6+ 1 114.0464 0.71 + 115.0543 C9H7+ 1 115.0542 0.38 + 116.049 C8H6N+ 1 116.0495 -3.86 + 126.0458 C10H6+ 1 126.0464 -4.56 + 127.0544 C10H7+ 1 127.0542 1.61 + 128.0497 C9H6N+ 1 128.0495 1.81 + 129.0446 C8H5N2+ 1 129.0447 -0.89 + 138.0462 C11H6+ 1 138.0464 -1.25 + 139.0542 C11H7+ 1 139.0542 -0.46 + 140.0493 C10H6N+ 1 140.0495 -1.4 + 140.0615 C11H8+ 1 140.0621 -4.15 + 142.0523 C9H6N2+ 1 142.0525 -1.88 + 145.0649 C10H9O+ 1 145.0648 0.54 + 150.0465 C12H6+ 1 150.0464 0.53 + 151.0544 C12H7+ 1 151.0542 1.05 + 152.0621 C12H8+ 1 152.0621 0.35 + 154.065 C11H8N+ 1 154.0651 -1.09 + 155.0606 C10H7N2+ 1 155.0604 1.41 + 163.0541 C13H7+ 1 163.0542 -0.93 + 164.0494 C12H6N+ 1 164.0495 -0.34 + 166.0654 C12H8N+ 1 166.0651 1.63 + 167.0737 C12H9N+ 1 167.073 4.47 + 169.0649 C12H9O+ 1 169.0648 0.69 + 170.0605 C11H8NO+ 1 170.06 2.51 + 177.0575 C13H7N+ 1 177.0573 0.91 + 178.0655 C13H8N+ 1 178.0651 2.37 + 179.0608 C12H7N2+ 1 179.0604 2.39 + 190.0651 C14H8N+ 1 190.0651 0.05 + 192.069 C13H8N2+ 1 192.0682 4.07 + 193.0758 C13H9N2+ 1 193.076 -1.39 + 205.0765 C14H9N2+ 1 205.076 2.2 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 51.023 2517557.5 73 + 53.0386 1346645.1 39 + 63.023 3149875.2 91 + 65.0387 1843182.2 53 + 75.023 2956159 86 + 77.0387 2552567 74 + 89.0385 8145591 237 + 95.0492 3027520.8 88 + 102.0464 2234669.5 65 + 113.0384 6074695.5 176 + 114.0465 2246528 65 + 115.0543 6475956.5 188 + 116.049 1488518.1 43 + 126.0458 3731256.8 108 + 127.0544 1164693.1 33 + 128.0497 2037215 59 + 129.0446 1298337.2 37 + 138.0462 5912993.5 172 + 139.0542 34308200 999 + 140.0493 10560763 307 + 140.0615 1236451.4 36 + 142.0523 2656103.8 77 + 145.0649 1341063 39 + 150.0465 7301989.5 212 + 151.0544 2949472 85 + 152.0621 10211249 297 + 154.065 2024789.1 58 + 155.0606 3034385.5 88 + 163.0541 2480040 72 + 164.0494 20421118 594 + 166.0654 5367955.5 156 + 167.0737 1801638.2 52 + 169.0649 4329832 126 + 170.0605 950667.7 27 + 177.0575 2586551.5 75 + 178.0655 2971962.8 86 + 179.0608 3153412 91 + 190.0651 1625306 47 + 192.069 3491356.8 101 + 193.0758 894718.2 26 + 205.0765 2634985.5 76 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999501.txt b/Eawag/MSBNK-Eawag-EQ09999501.txt new file mode 100644 index 00000000000..7b97b751afb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999501.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ09999501 +RECORD_TITLE: BI-7190; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99995 +CH$NAME: BI-7190 +CH$NAME: 5-[3-Methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one +CH$NAME: 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethylpyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31N3O2 +CH$EXACT_MASS: 381.241627232 +CH$SMILES: COC1=C(C=CC(=C1)C1=CN(C)C(=O)C(C)=C1C)C1(CC1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C23H31N3O2/c1-16-17(2)22(27)25(4)15-19(16)18-6-7-20(21(14-18)28-5)23(8-9-23)26-12-10-24(3)11-13-26/h6-7,14-15H,8-13H2,1-5H3 +CH$LINK: PUBCHEM CID:134258658 +CH$LINK: INCHIKEY ASRLBLHATMXGPC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.541 min +MS$FOCUSED_ION: BASE_PEAK 382.2485 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.2489 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0029000000-0b908ee30f2c8421565b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 282.1488 C18H20NO2+ 1 282.1489 -0.21 + 382.2489 C23H32N3O2+ 1 382.2489 0.08 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 282.1488 249364208 265 + 382.2489 938599040 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999502.txt b/Eawag/MSBNK-Eawag-EQ09999502.txt new file mode 100644 index 00000000000..bff56c459e0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999502.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ09999502 +RECORD_TITLE: BI-7190; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99995 +CH$NAME: BI-7190 +CH$NAME: 5-[3-Methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one +CH$NAME: 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethylpyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31N3O2 +CH$EXACT_MASS: 381.241627232 +CH$SMILES: COC1=C(C=CC(=C1)C1=CN(C)C(=O)C(C)=C1C)C1(CC1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C23H31N3O2/c1-16-17(2)22(27)25(4)15-19(16)18-6-7-20(21(14-18)28-5)23(8-9-23)26-12-10-24(3)11-13-26/h6-7,14-15H,8-13H2,1-5H3 +CH$LINK: PUBCHEM CID:134258658 +CH$LINK: INCHIKEY ASRLBLHATMXGPC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.541 min +MS$FOCUSED_ION: BASE_PEAK 382.2485 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.2489 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0091000000-973b267f225e72288b04 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 101.1072 C5H13N2+ 1 101.1073 -1.35 + 124.0756 C7H10NO+ 1 124.0757 -1.1 + 138.0911 C8H12NO+ 1 138.0913 -1.92 + 186.0909 C12H12NO+ 1 186.0913 -2.17 + 226.122 C15H16NO+ 1 226.1226 -2.94 + 241.1218 C16H17O2+ 2 241.1223 -2.16 + 254.1173 C16H16NO2+ 1 254.1176 -1.04 + 254.1542 C17H20NO+ 1 254.1539 0.91 + 267.1253 C17H17NO2+ 1 267.1254 -0.22 + 282.1487 C18H20NO2+ 1 282.1489 -0.42 + 284.1641 C18H22NO2+ 1 284.1645 -1.58 + 382.2487 C23H32N3O2+ 1 382.2489 -0.48 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 101.1072 6552066 7 + 124.0756 4499601 4 + 138.0911 5872579.5 6 + 186.0909 3446565 3 + 226.122 11565572 12 + 241.1218 5856751.5 6 + 254.1173 15374628 16 + 254.1542 11082736 11 + 267.1253 65979324 71 + 282.1487 927573952 999 + 284.1641 5951502.5 6 + 382.2487 123350168 132 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999503.txt b/Eawag/MSBNK-Eawag-EQ09999503.txt new file mode 100644 index 00000000000..eb88554af77 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999503.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Eawag-EQ09999503 +RECORD_TITLE: BI-7190; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99995 +CH$NAME: BI-7190 +CH$NAME: 5-[3-Methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one +CH$NAME: 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethylpyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31N3O2 +CH$EXACT_MASS: 381.241627232 +CH$SMILES: COC1=C(C=CC(=C1)C1=CN(C)C(=O)C(C)=C1C)C1(CC1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C23H31N3O2/c1-16-17(2)22(27)25(4)15-19(16)18-6-7-20(21(14-18)28-5)23(8-9-23)26-12-10-24(3)11-13-26/h6-7,14-15H,8-13H2,1-5H3 +CH$LINK: PUBCHEM CID:134258658 +CH$LINK: INCHIKEY ASRLBLHATMXGPC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.541 min +MS$FOCUSED_ION: BASE_PEAK 382.2485 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.2489 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0190000000-5fba63d05abd40599194 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.61 + 57.0335 C3H5O+ 1 57.0335 0.98 + 101.107 C5H13N2+ 1 101.1073 -2.93 + 117.0699 C9H9+ 1 117.0699 0.2 + 124.076 C7H10NO+ 1 124.0757 2.28 + 137.0832 C8H11NO+ 1 137.0835 -2.17 + 138.0912 C8H12NO+ 1 138.0913 -0.82 + 145.0647 C10H9O+ 1 145.0648 -0.62 + 158.0969 C11H12N+ 1 158.0964 2.76 + 169.1009 C13H13+ 1 169.1012 -1.8 + 186.0912 C12H12NO+ 1 186.0913 -0.53 + 193.101 C15H13+ 1 193.1012 -1.1 + 196.088 C14H12O+ 1 196.0883 -1.3 + 197.0966 C14H13O+ 1 197.0961 2.74 + 209.0961 C15H13O+ 1 209.0961 0.25 + 223.1124 C16H15O+ 1 223.1117 2.99 + 224.106 C15H14NO+ 1 224.107 -4.28 + 226.0979 C13H12N3O+ 2 226.0975 1.95 + 226.123 C15H16NO+ 1 226.1226 1.45 + 238.1231 C16H16NO+ 1 238.1226 1.85 + 240.1023 C15H14NO2+ 1 240.1019 1.7 + 240.1386 C16H18NO+ 1 240.1383 1.41 + 241.123 C16H17O2+ 1 241.1223 2.78 + 250.1216 C17H16NO+ 1 250.1226 -4.01 + 251.1054 C15H13N3O+ 2 251.1053 0.42 + 252.1023 C16H14NO2+ 1 252.1019 1.71 + 254.1177 C16H16NO2+ 1 254.1176 0.46 + 254.154 C17H20NO+ 1 254.1539 0.25 + 256.1329 C16H18NO2+ 1 256.1332 -1.25 + 266.1177 C17H16NO2+ 1 266.1176 0.4 + 267.1254 C17H17NO2+ 1 267.1254 0.12 + 282.1489 C18H20NO2+ 1 282.1489 0.12 + 284.1637 C18H22NO2+ 1 284.1645 -2.86 + 382.2497 C23H32N3O2+ 1 382.2489 1.99 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 56.0494 3251767.2 8 + 57.0335 8538681 23 + 101.107 5266612 14 + 117.0699 5509125.5 15 + 124.076 14053879 38 + 137.0832 11660396 31 + 138.0912 21104412 57 + 145.0647 10568500 28 + 158.0969 3046379.2 8 + 169.1009 2305124 6 + 186.0912 32380088 88 + 193.101 3645489.5 9 + 196.088 4029038.2 10 + 197.0966 3638101.5 9 + 209.0961 2844947 7 + 223.1124 11745119 32 + 224.106 2313026.5 6 + 226.0979 8949755 24 + 226.123 38158740 104 + 238.1231 3985135.8 10 + 240.1023 5840602.5 15 + 240.1386 6816272 18 + 241.123 26233834 71 + 250.1216 2320889 6 + 251.1054 6802838 18 + 252.1023 9837498 26 + 254.1177 28164096 76 + 254.154 53151348 144 + 256.1329 5494388.5 14 + 266.1177 36456024 99 + 267.1254 157914976 430 + 282.1489 366484384 999 + 284.1637 11197804 30 + 382.2497 12351772 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999504.txt b/Eawag/MSBNK-Eawag-EQ09999504.txt new file mode 100644 index 00000000000..58a20e9fa00 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999504.txt @@ -0,0 +1,141 @@ +ACCESSION: MSBNK-Eawag-EQ09999504 +RECORD_TITLE: BI-7190; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99995 +CH$NAME: BI-7190 +CH$NAME: 5-[3-Methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one +CH$NAME: 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethylpyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31N3O2 +CH$EXACT_MASS: 381.241627232 +CH$SMILES: COC1=C(C=CC(=C1)C1=CN(C)C(=O)C(C)=C1C)C1(CC1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C23H31N3O2/c1-16-17(2)22(27)25(4)15-19(16)18-6-7-20(21(14-18)28-5)23(8-9-23)26-12-10-24(3)11-13-26/h6-7,14-15H,8-13H2,1-5H3 +CH$LINK: PUBCHEM CID:134258658 +CH$LINK: INCHIKEY ASRLBLHATMXGPC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.541 min +MS$FOCUSED_ION: BASE_PEAK 382.2485 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.2489 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014r-0390000000-9f4d554747242c7c1840 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 3.07 + 57.0335 C3H5O+ 1 57.0335 0.11 + 91.0544 C7H7+ 1 91.0542 2.27 + 96.0806 C6H10N+ 1 96.0808 -1.93 + 101.1074 C5H13N2+ 1 101.1073 0.62 + 108.081 C7H10N+ 1 108.0808 1.98 + 109.0883 C7H11N+ 1 109.0886 -2.43 + 117.0696 C9H9+ 1 117.0699 -2.54 + 124.0756 C7H10NO+ 1 124.0757 -0.37 + 137.0835 C8H11NO+ 1 137.0835 0.06 + 138.0909 C8H12NO+ 1 138.0913 -2.92 + 141.0701 C11H9+ 1 141.0699 1.52 + 145.0649 C10H9O+ 1 145.0648 0.43 + 155.0851 C12H11+ 1 155.0855 -2.47 + 158.0961 C11H12N+ 1 158.0964 -1.97 + 159.0804 C11H11O+ 1 159.0804 -0.37 + 165.0706 C13H9+ 1 165.0699 4.47 + 167.0855 C13H11+ 1 167.0855 -0.39 + 169.1013 C13H13+ 1 169.1012 1 + 179.0849 C14H11+ 1 179.0855 -3.61 + 183.0802 C13H11O+ 1 183.0804 -1.34 + 186.0912 C12H12NO+ 1 186.0913 -0.69 + 193.1015 C15H13+ 1 193.1012 1.59 + 195.0799 C14H11O+ 2 195.0804 -2.73 + 196.0887 C14H12O+ 1 196.0883 1.97 + 197.0969 C14H13O+ 1 197.0961 4.22 + 208.0881 C15H12O+ 1 208.0883 -0.71 + 209.0963 C15H13O+ 1 209.0961 1.13 + 211.0997 C14H13NO+ 1 211.0992 2.75 + 211.1358 C15H17N+ 1 211.1356 1.19 + 212.1077 C14H14NO+ 1 212.107 3.18 + 223.1122 C16H15O+ 1 223.1117 2.04 + 224.1063 C15H14NO+ 1 224.107 -2.99 + 226.0977 C13H12N3O+ 1 226.0975 0.8 + 226.123 C15H16NO+ 1 226.1226 1.79 + 228.1024 C14H14NO2+ 1 228.1019 2.1 + 236.1071 C16H14NO+ 1 236.107 0.28 + 238.1226 C16H16NO+ 1 238.1226 -0.2 + 239.1304 C16H17NO+ 1 239.1305 -0.44 + 240.1023 C15H14NO2+ 1 240.1019 1.58 + 240.1386 C16H18NO+ 1 240.1383 1.48 + 250.123 C17H16NO+ 1 250.1226 1.48 + 251.1054 C15H13N3O+ 2 251.1053 0.36 + 252.1022 C16H14NO2+ 1 252.1019 1.11 + 254.1171 C16H16NO2+ 1 254.1176 -1.76 + 254.154 C17H20NO+ 1 254.1539 0.31 + 266.1174 C17H16NO2+ 1 266.1176 -0.4 + 267.1251 C17H17NO2+ 1 267.1254 -1.02 + 282.1487 C18H20NO2+ 1 282.1489 -0.42 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 56.0496 5634547.5 46 + 57.0335 4290589 35 + 91.0544 2558015.8 20 + 96.0806 2335721 19 + 101.1074 4741995 38 + 108.081 4387427 36 + 109.0883 3224588.5 26 + 117.0696 12345538 101 + 124.0756 11977803 98 + 137.0835 12315760 101 + 138.0909 12693076 104 + 141.0701 4401888 36 + 145.0649 10034046 82 + 155.0851 4675489.5 38 + 158.0961 9607001 78 + 159.0804 4327457 35 + 165.0706 4923817.5 40 + 167.0855 3403558.8 27 + 169.1013 6900019.5 56 + 179.0849 3014171.2 24 + 183.0802 4097432.2 33 + 186.0912 65554040 537 + 193.1015 4762841 39 + 195.0799 10259551 84 + 196.0887 8152170.5 66 + 197.0969 4040430 33 + 208.0881 5872022.5 48 + 209.0963 4669022.5 38 + 211.0997 8179722.5 67 + 211.1358 5358193.5 43 + 212.1077 6254773.5 51 + 223.1122 11510837 94 + 224.1063 15884267 130 + 226.0977 13320720 109 + 226.123 33283286 273 + 228.1024 4213609.5 34 + 236.1071 5050056 41 + 238.1226 21269092 174 + 239.1304 30080778 246 + 240.1023 8321867 68 + 240.1386 5451783 44 + 250.123 12915750 105 + 251.1054 5585518.5 45 + 252.1022 46162772 378 + 254.1171 12093858 99 + 254.154 30619950 251 + 266.1174 121739432 999 + 267.1251 72833392 597 + 282.1487 36838992 302 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999505.txt b/Eawag/MSBNK-Eawag-EQ09999505.txt new file mode 100644 index 00000000000..3e08117e5c0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999505.txt @@ -0,0 +1,163 @@ +ACCESSION: MSBNK-Eawag-EQ09999505 +RECORD_TITLE: BI-7190; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99995 +CH$NAME: BI-7190 +CH$NAME: 5-[3-Methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one +CH$NAME: 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethylpyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31N3O2 +CH$EXACT_MASS: 381.241627232 +CH$SMILES: COC1=C(C=CC(=C1)C1=CN(C)C(=O)C(C)=C1C)C1(CC1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C23H31N3O2/c1-16-17(2)22(27)25(4)15-19(16)18-6-7-20(21(14-18)28-5)23(8-9-23)26-12-10-24(3)11-13-26/h6-7,14-15H,8-13H2,1-5H3 +CH$LINK: PUBCHEM CID:134258658 +CH$LINK: INCHIKEY ASRLBLHATMXGPC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.541 min +MS$FOCUSED_ION: BASE_PEAK 382.2485 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.2489 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gbi-0590000000-a8bbfb89ca94342b215f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.76 + 67.0542 C5H7+ 1 67.0542 -1.05 + 79.0543 C6H7+ 1 79.0542 0.95 + 91.0543 C7H7+ 1 91.0542 0.76 + 96.081 C6H10N+ 1 96.0808 1.96 + 108.0808 C7H10N+ 1 108.0808 -0.21 + 109.0883 C7H11N+ 1 109.0886 -3.2 + 115.0543 C9H7+ 1 115.0542 0.91 + 117.0697 C9H9+ 1 117.0699 -1.23 + 124.0758 C7H10NO+ 1 124.0757 0.62 + 128.0621 C10H8+ 1 128.0621 0.36 + 129.0698 C10H9+ 1 129.0699 -0.23 + 131.0494 C9H7O+ 1 131.0491 1.73 + 137.0835 C8H11NO+ 1 137.0835 -0.17 + 138.0912 C8H12NO+ 1 138.0913 -1.26 + 141.0703 C11H9+ 1 141.0699 3.14 + 143.0858 C11H11+ 1 143.0855 1.95 + 145.0649 C10H9O+ 1 145.0648 1.06 + 153.0703 C12H9+ 1 153.0699 2.76 + 155.085 C12H11+ 1 155.0855 -3.45 + 156.0443 C10H6NO+ 1 156.0444 -0.7 + 157.1008 C12H13+ 1 157.1012 -2.21 + 158.0961 C11H12N+ 1 158.0964 -1.87 + 159.0807 C11H11O+ 1 159.0804 1.45 + 165.0693 C13H9+ 1 165.0699 -3.3 + 166.0775 C13H10+ 1 166.0777 -1.51 + 167.0858 C13H11+ 1 167.0855 1.62 + 169.1016 C13H13+ 1 169.1012 2.35 + 178.078 C14H10+ 1 178.0777 1.42 + 179.0854 C14H11+ 1 179.0855 -0.45 + 180.0934 C14H12+ 1 180.0934 0.41 + 181.0646 C13H9O+ 1 181.0648 -0.96 + 183.0808 C13H11O+ 1 183.0804 2.16 + 186.0913 C12H12NO+ 1 186.0913 0.05 + 193.1016 C15H13+ 1 193.1012 2.38 + 195.0812 C14H11O+ 1 195.0804 4.07 + 208.0879 C15H12O+ 2 208.0883 -1.66 + 208.1113 C15H14N+ 1 208.1121 -3.53 + 209.0966 C15H13O+ 1 209.0961 2.37 + 210.1275 C15H16N+ 1 210.1277 -1.07 + 211.075 C14H11O2+ 2 211.0754 -1.49 + 211.0995 C14H13NO+ 1 211.0992 1.66 + 211.1357 C15H17N+ 1 211.1356 0.76 + 212.1076 C14H14NO+ 1 212.107 3.11 + 223.111 C16H15O+ 2 223.1117 -3.37 + 224.1067 C15H14NO+ 1 224.107 -1.15 + 225.1159 C15H15NO+ 1 225.1148 4.9 + 226.0964 C13H12N3O+ 1 226.0975 -4.67 + 226.1232 C15H16NO+ 1 226.1226 2.46 + 228.1028 C14H14NO2+ 1 228.1019 4.11 + 236.1072 C16H14NO+ 1 236.107 0.8 + 238.1228 C16H16NO+ 1 238.1226 0.63 + 239.1303 C16H17NO+ 1 239.1305 -0.64 + 240.1023 C15H14NO2+ 1 240.1019 1.77 + 250.1225 C17H16NO+ 1 250.1226 -0.71 + 252.1019 C16H14NO2+ 1 252.1019 0.14 + 254.1182 C16H16NO2+ 1 254.1176 2.5 + 254.1537 C17H20NO+ 1 254.1539 -1.13 + 266.1174 C17H16NO2+ 1 266.1176 -0.4 + 267.1245 C17H17NO2+ 1 267.1254 -3.19 +PK$NUM_PEAK: 60 +PK$PEAK: m/z int. rel.int. + 56.0494 6280080.5 51 + 67.0542 3339783.8 27 + 79.0543 3538638.2 28 + 91.0543 4715724 38 + 96.081 2171576 17 + 108.0808 7598873 62 + 109.0883 3995835.8 32 + 115.0543 6486866.5 53 + 117.0697 9542298 78 + 124.0758 8041500 65 + 128.0621 2755806.2 22 + 129.0698 5376827 44 + 131.0494 4373093 35 + 137.0835 6473267.5 53 + 138.0912 5427120 44 + 141.0703 5235038.5 42 + 143.0858 2168875.8 17 + 145.0649 6856830 56 + 153.0703 3825484.8 31 + 155.085 4937651.5 40 + 156.0443 5366899.5 43 + 157.1008 3054952.5 25 + 158.0961 11607103 95 + 159.0807 5004964.5 40 + 165.0693 9866365 80 + 166.0775 3691335.5 30 + 167.0858 8372777 68 + 169.1016 3142479 25 + 178.078 3965981.8 32 + 179.0854 6786615.5 55 + 180.0934 2694023.8 22 + 181.0646 5452404.5 44 + 183.0808 4956675 40 + 186.0913 53216440 435 + 193.1016 3711411.5 30 + 195.0812 12083823 98 + 208.0879 6919894 56 + 208.1113 3935519 32 + 209.0966 2555479.5 20 + 210.1275 3223311.5 26 + 211.075 6025029.5 49 + 211.0995 8647394 70 + 211.1357 6604327.5 54 + 212.1076 6227738 51 + 223.111 5065786.5 41 + 224.1067 35603504 291 + 225.1159 5691817 46 + 226.0964 6468066.5 52 + 226.1232 11924254 97 + 228.1028 3353774.8 27 + 236.1072 6222113.5 50 + 238.1228 31515528 258 + 239.1303 20390514 167 + 240.1023 4071217.8 33 + 250.1225 15016196 123 + 252.1019 53314420 436 + 254.1182 5253692.5 43 + 254.1537 4397718 36 + 266.1174 121954320 999 + 267.1245 14158543 115 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999506.txt b/Eawag/MSBNK-Eawag-EQ09999506.txt new file mode 100644 index 00000000000..b9499e4d914 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999506.txt @@ -0,0 +1,181 @@ +ACCESSION: MSBNK-Eawag-EQ09999506 +RECORD_TITLE: BI-7190; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99995 +CH$NAME: BI-7190 +CH$NAME: 5-[3-Methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one +CH$NAME: 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethylpyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31N3O2 +CH$EXACT_MASS: 381.241627232 +CH$SMILES: COC1=C(C=CC(=C1)C1=CN(C)C(=O)C(C)=C1C)C1(CC1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C23H31N3O2/c1-16-17(2)22(27)25(4)15-19(16)18-6-7-20(21(14-18)28-5)23(8-9-23)26-12-10-24(3)11-13-26/h6-7,14-15H,8-13H2,1-5H3 +CH$LINK: PUBCHEM CID:134258658 +CH$LINK: INCHIKEY ASRLBLHATMXGPC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.541 min +MS$FOCUSED_ION: BASE_PEAK 382.2485 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.2489 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gi9-1980000000-94c6760eff01f970a546 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.13 + 58.065 C3H8N+ 1 58.0651 -1.77 + 67.0543 C5H7+ 1 67.0542 0.77 + 77.0385 C6H5+ 1 77.0386 -0.9 + 79.0542 C6H7+ 1 79.0542 -0.4 + 81.0573 C5H7N+ 1 81.0573 0.01 + 91.0542 C7H7+ 1 91.0542 -0.16 + 94.0649 C6H8N+ 1 94.0651 -2.01 + 101.1076 C5H13N2+ 1 101.1073 2.8 + 108.0808 C7H10N+ 1 108.0808 0.57 + 115.0542 C9H7+ 1 115.0542 0.05 + 116.0619 C9H8+ 1 116.0621 -0.93 + 117.0698 C9H9+ 1 117.0699 -0.25 + 124.0756 C7H10NO+ 1 124.0757 -0.43 + 127.0545 C10H7+ 1 127.0542 2.51 + 129.0699 C10H9+ 1 129.0699 0.48 + 130.0415 C9H6O+ 1 130.0413 1.14 + 131.0493 C9H7O+ 1 131.0491 1.14 + 142.0648 C10H8N+ 1 142.0651 -2.22 + 142.0774 C11H10+ 1 142.0777 -2.45 + 143.073 C10H9N+ 1 143.073 0.37 + 144.0568 C10H8O+ 1 144.057 -1.06 + 145.0649 C10H9O+ 1 145.0648 0.96 + 152.0623 C12H8+ 1 152.0621 1.76 + 153.0699 C12H9+ 1 153.0699 -0.04 + 154.0784 C12H10+ 1 154.0777 4.24 + 155.0856 C12H11+ 1 155.0855 0.39 + 156.0443 C10H6NO+ 1 156.0444 -0.6 + 158.0966 C11H12N+ 1 158.0964 0.83 + 165.0696 C13H9+ 1 165.0699 -1.45 + 166.0776 C13H10+ 1 166.0777 -0.41 + 167.0856 C13H11+ 1 167.0855 0.61 + 168.0808 C12H10N+ 1 168.0808 -0.08 + 169.0647 C12H9O+ 1 169.0648 -0.57 + 170.0593 C11H8NO+ 1 170.06 -4.31 + 171.0672 C11H9NO+ 1 171.0679 -3.64 + 178.0776 C14H10+ 1 178.0777 -0.81 + 179.0862 C14H11+ 1 179.0855 3.55 + 181.0649 C13H9O+ 1 181.0648 0.47 + 181.0884 C13H11N+ 1 181.0886 -0.99 + 183.081 C13H11O+ 1 183.0804 2.82 + 186.0913 C12H12NO+ 1 186.0913 -0.44 + 194.0966 C14H12N+ 1 194.0964 0.67 + 195.0805 C14H11O+ 1 195.0804 0.55 + 195.1043 C14H13N+ 1 195.1043 0.21 + 206.0967 C15H12N+ 1 206.0964 1.45 + 208.1113 C15H14N+ 1 208.1121 -3.75 + 209.0834 C14H11NO+ 1 209.0835 -0.68 + 210.1277 C15H16N+ 1 210.1277 -0.27 + 211.0753 C14H11O2+ 1 211.0754 -0.12 + 211.0995 C14H13NO+ 1 211.0992 1.66 + 211.1348 C15H17N+ 1 211.1356 -3.51 + 212.1075 C14H14NO+ 1 212.107 2.24 + 222.0906 C15H12NO+ 1 222.0913 -3.18 + 223.0992 C15H13NO+ 1 223.0992 0.34 + 224.1068 C15H14NO+ 1 224.107 -0.67 + 225.1141 C15H15NO+ 1 225.1148 -3.03 + 226.1223 C15H16NO+ 1 226.1226 -1.72 + 235.0985 C16H13NO+ 1 235.0992 -2.78 + 236.0716 C15H10NO2+ 1 236.0706 4.33 + 236.1076 C16H14NO+ 1 236.107 2.61 + 237.0791 C15H11NO2+ 1 237.0784 2.71 + 238.1227 C16H16NO+ 1 238.1226 0.31 + 239.1303 C16H17NO+ 1 239.1305 -0.64 + 240.1017 C15H14NO2+ 1 240.1019 -0.65 + 250.1231 C17H16NO+ 1 250.1226 1.85 + 251.0944 C16H13NO2+ 1 251.0941 1.4 + 252.1017 C16H14NO2+ 1 252.1019 -0.95 + 266.1177 C17H16NO2+ 1 266.1176 0.4 +PK$NUM_PEAK: 69 +PK$PEAK: m/z int. rel.int. + 56.0495 7745224.5 129 + 58.065 3186402.8 53 + 67.0543 5171978.5 86 + 77.0385 2057016.8 34 + 79.0542 3036461.5 50 + 81.0573 3099245.5 51 + 91.0542 7449279.5 124 + 94.0649 3217114.5 53 + 101.1076 3493966.2 58 + 108.0808 9355739 156 + 115.0542 13813437 230 + 116.0619 3523079.2 58 + 117.0698 5312406.5 88 + 124.0756 3143360.5 52 + 127.0545 1868309.2 31 + 129.0699 7040791.5 117 + 130.0415 2477902.8 41 + 131.0493 4821713.5 80 + 142.0648 2116661.2 35 + 142.0774 2452490.5 41 + 143.073 3112676.8 52 + 144.0568 2343708.8 39 + 145.0649 6035025.5 100 + 152.0623 7032769 117 + 153.0699 10252266 171 + 154.0784 3942634.5 65 + 155.0856 5620005.5 93 + 156.0443 19650366 328 + 158.0966 6975816.5 116 + 165.0696 20875510 349 + 166.0776 5116368.5 85 + 167.0856 12933700 216 + 168.0808 6932294 115 + 169.0647 2514698 42 + 170.0593 3349215 56 + 171.0672 28364146 474 + 178.0776 5659175.5 94 + 179.0862 8338302.5 139 + 181.0649 6480622.5 108 + 181.0884 7291420.5 121 + 183.081 11628840 194 + 186.0913 24211310 404 + 194.0966 5489589 91 + 195.0805 13327790 222 + 195.1043 4850428.5 81 + 206.0967 2813576.5 47 + 208.1113 8416343 140 + 209.0834 5500481 91 + 210.1277 5647914.5 94 + 211.0753 7026625.5 117 + 211.0995 6464017 108 + 211.1348 2571497.8 42 + 212.1075 7104764 118 + 222.0906 6035906.5 100 + 223.0992 10598984 177 + 224.1068 31687464 529 + 225.1141 2282560.5 38 + 226.1223 2248056.8 37 + 235.0985 2129273 35 + 236.0716 4796223.5 80 + 236.1076 5154194 86 + 237.0791 5603256.5 93 + 238.1227 37954564 634 + 239.1303 3342052 55 + 240.1017 3310184.8 55 + 250.1231 6292493 105 + 251.0944 17754202 296 + 252.1017 31123288 520 + 266.1177 59744276 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999507.txt b/Eawag/MSBNK-Eawag-EQ09999507.txt new file mode 100644 index 00000000000..882619aa0b4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999507.txt @@ -0,0 +1,177 @@ +ACCESSION: MSBNK-Eawag-EQ09999507 +RECORD_TITLE: BI-7190; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99995 +CH$NAME: BI-7190 +CH$NAME: 5-[3-Methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one +CH$NAME: 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethylpyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31N3O2 +CH$EXACT_MASS: 381.241627232 +CH$SMILES: COC1=C(C=CC(=C1)C1=CN(C)C(=O)C(C)=C1C)C1(CC1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C23H31N3O2/c1-16-17(2)22(27)25(4)15-19(16)18-6-7-20(21(14-18)28-5)23(8-9-23)26-12-10-24(3)11-13-26/h6-7,14-15H,8-13H2,1-5H3 +CH$LINK: PUBCHEM CID:134258658 +CH$LINK: INCHIKEY ASRLBLHATMXGPC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.541 min +MS$FOCUSED_ION: BASE_PEAK 382.2485 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.2489 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0le9-1910000000-0ef6765b24d37d983f86 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -2.24 + 58.0653 C3H8N+ 1 58.0651 2.7 + 65.0384 C5H5+ 1 65.0386 -3.08 + 67.0541 C5H7+ 1 67.0542 -1.73 + 77.0386 C6H5+ 1 77.0386 -0.31 + 79.0541 C6H7+ 1 79.0542 -1.75 + 81.0571 C5H7N+ 1 81.0573 -2.44 + 91.0541 C7H7+ 1 91.0542 -1.09 + 94.0652 C6H8N+ 1 94.0651 0.26 + 95.0491 C6H7O+ 1 95.0491 -0.23 + 102.0465 C8H6+ 1 102.0464 1 + 103.0542 C8H7+ 1 103.0542 -0.18 + 108.0809 C7H10N+ 1 108.0808 0.99 + 115.0542 C9H7+ 1 115.0542 -0.55 + 116.0619 C9H8+ 1 116.0621 -1.06 + 117.0697 C9H9+ 1 117.0699 -1.43 + 127.0544 C10H7+ 1 127.0542 1.37 + 128.0495 C9H6N+ 1 128.0495 0.38 + 128.0621 C10H8+ 1 128.0621 0.72 + 129.07 C10H9+ 1 129.0699 1.31 + 131.0491 C9H7O+ 1 131.0491 -0.14 + 139.0541 C11H7+ 1 139.0542 -1.12 + 140.0494 C10H6N+ 1 140.0495 -0.42 + 140.0619 C11H8+ 1 140.0621 -1.21 + 141.0697 C11H9+ 1 141.0699 -1.08 + 142.0654 C10H8N+ 1 142.0651 1.75 + 142.0781 C11H10+ 1 142.0777 2.49 + 143.0724 C10H9N+ 1 143.073 -3.68 + 144.0575 C10H8O+ 1 144.057 3.6 + 145.065 C10H9O+ 1 145.0648 1.48 + 152.0623 C12H8+ 1 152.0621 1.56 + 153.0698 C12H9+ 1 153.0699 -0.24 + 154.0644 C11H8N+ 1 154.0651 -4.76 + 154.0784 C12H10+ 1 154.0777 4.44 + 155.0853 C12H11+ 1 155.0855 -1.78 + 156.0443 C10H6NO+ 1 156.0444 -0.41 + 165.0697 C13H9+ 1 165.0699 -0.8 + 166.0776 C13H10+ 1 166.0777 -0.78 + 167.0724 C12H9N+ 1 167.073 -3.57 + 167.086 C13H11+ 1 167.0855 2.9 + 168.0576 C12H8O+ 1 168.057 3.49 + 169.065 C12H9O+ 1 169.0648 1.41 + 171.0678 C11H9NO+ 1 171.0679 -0.52 + 178.0776 C14H10+ 1 178.0777 -0.3 + 179.0854 C14H11+ 1 179.0855 -0.96 + 180.0803 C13H10N+ 1 180.0808 -2.71 + 181.065 C13H9O+ 1 181.0648 1.14 + 181.0886 C13H11N+ 1 181.0886 0.27 + 182.0967 C13H12N+ 1 182.0964 1.29 + 192.0806 C14H10N+ 1 192.0808 -0.95 + 194.0965 C14H12N+ 1 194.0964 0.35 + 195.1047 C14H13N+ 1 195.1043 2.17 + 196.0755 C13H10NO+ 1 196.0757 -1.21 + 196.1126 C14H14N+ 1 196.1121 2.87 + 204.0807 C15H10N+ 1 204.0808 -0.43 + 206.097 C15H12N+ 1 206.0964 2.78 + 208.0758 C14H10NO+ 1 208.0757 0.55 + 208.1126 C15H14N+ 1 208.1121 2.56 + 209.0839 C14H11NO+ 1 209.0835 1.87 + 210.1284 C15H16N+ 1 210.1277 3.36 + 223.0984 C15H13NO+ 1 223.0992 -3.42 + 224.1062 C15H14NO+ 1 224.107 -3.6 + 236.0707 C15H10NO2+ 1 236.0706 0.38 + 237.079 C15H11NO2+ 1 237.0784 2.26 + 238.1235 C16H16NO+ 1 238.1226 3.77 + 251.0942 C16H13NO2+ 1 251.0941 0.55 + 266.1172 C17H16NO2+ 1 266.1176 -1.32 +PK$NUM_PEAK: 67 +PK$PEAK: m/z int. rel.int. + 56.0494 8848245 256 + 58.0653 4723330.5 137 + 65.0384 2780263.5 80 + 67.0541 5318378 154 + 77.0386 4556368 132 + 79.0541 2078362.8 60 + 81.0571 2144439 62 + 91.0541 12381899 359 + 94.0652 5673208 164 + 95.0491 2725267.5 79 + 102.0465 11667096 338 + 103.0542 4103592.8 119 + 108.0809 9121262 264 + 115.0542 31683394 920 + 116.0619 7884571 228 + 117.0697 2719105.2 78 + 127.0544 3843053.2 111 + 128.0495 15116033 438 + 128.0621 20307970 589 + 129.07 8069628.5 234 + 131.0491 4285713 124 + 139.0541 2874286 83 + 140.0494 2513520 72 + 140.0619 1767279.2 51 + 141.0697 15677684 455 + 142.0654 6327263.5 183 + 142.0781 3374487 97 + 143.0724 3838750.5 111 + 144.0575 2706347.2 78 + 145.065 3296979 95 + 152.0623 22520294 653 + 153.0698 18729950 543 + 154.0644 3578691.5 103 + 154.0784 4449330 129 + 155.0853 5144107.5 149 + 156.0443 31271754 908 + 165.0697 34401284 999 + 166.0776 5238240 152 + 167.0724 6331907 183 + 167.086 6712989 194 + 168.0576 5211421.5 151 + 169.065 5483374 159 + 171.0678 7492514.5 217 + 178.0776 15356277 445 + 179.0854 7096548.5 206 + 180.0803 21788282 632 + 181.065 7735849.5 224 + 181.0886 17481296 507 + 182.0967 6469929 187 + 192.0806 6225500.5 180 + 194.0965 13668029 396 + 195.1047 9035092 262 + 196.0755 4287824.5 124 + 196.1126 5285472 153 + 204.0807 5080097.5 147 + 206.097 5139261 149 + 208.0758 16384371 475 + 208.1126 3748139.2 108 + 209.0839 6667740.5 193 + 210.1284 3636010.5 105 + 223.0984 10113572 293 + 224.1062 8995233 261 + 236.0707 8054311 233 + 237.079 3807579 110 + 238.1235 6221018 180 + 251.0942 7652029 222 + 266.1172 2580084.8 74 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999508.txt b/Eawag/MSBNK-Eawag-EQ09999508.txt new file mode 100644 index 00000000000..707e3d32bd3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999508.txt @@ -0,0 +1,155 @@ +ACCESSION: MSBNK-Eawag-EQ09999508 +RECORD_TITLE: BI-7190; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99995 +CH$NAME: BI-7190 +CH$NAME: 5-[3-Methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one +CH$NAME: 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethylpyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31N3O2 +CH$EXACT_MASS: 381.241627232 +CH$SMILES: COC1=C(C=CC(=C1)C1=CN(C)C(=O)C(C)=C1C)C1(CC1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C23H31N3O2/c1-16-17(2)22(27)25(4)15-19(16)18-6-7-20(21(14-18)28-5)23(8-9-23)26-12-10-24(3)11-13-26/h6-7,14-15H,8-13H2,1-5H3 +CH$LINK: PUBCHEM CID:134258658 +CH$LINK: INCHIKEY ASRLBLHATMXGPC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.541 min +MS$FOCUSED_ION: BASE_PEAK 382.2485 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.2489 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-1900000000-494117c7d4ae8bb739c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.17 + 53.0387 C4H5+ 1 53.0386 1.91 + 56.0496 C3H6N+ 1 56.0495 2.87 + 58.0651 C3H8N+ 1 58.0651 -0.91 + 65.0386 C5H5+ 1 65.0386 0.09 + 67.0542 C5H7+ 1 67.0542 0.32 + 77.0387 C6H5+ 1 77.0386 1.57 + 80.0492 C5H6N+ 1 80.0495 -3.94 + 89.0386 C7H5+ 1 89.0386 0.1 + 91.0543 C7H7+ 1 91.0542 0.59 + 95.0494 C6H7O+ 1 95.0491 2.83 + 101.0387 C8H5+ 1 101.0386 0.84 + 102.0463 C8H6+ 1 102.0464 -0.72 + 103.0541 C8H7+ 1 103.0542 -1.66 + 105.0447 C6H5N2+ 1 105.0447 -0.23 + 108.0808 C7H10N+ 1 108.0808 -0.21 + 115.0542 C9H7+ 1 115.0542 -0.35 + 116.0624 C9H8+ 1 116.0621 3.28 + 117.0574 C8H7N+ 1 117.0573 0.75 + 127.0544 C10H7+ 1 127.0542 1.37 + 128.0494 C9H6N+ 1 128.0495 -0.22 + 128.062 C10H8+ 1 128.0621 -0.71 + 129.0446 C8H5N2+ 1 129.0447 -0.77 + 129.0701 C10H9+ 1 129.0699 1.9 + 139.0541 C11H7+ 1 139.0542 -0.57 + 140.0494 C10H6N+ 1 140.0495 -0.75 + 140.0616 C11H8+ 1 140.0621 -2.95 + 141.0697 C11H9+ 1 141.0699 -1.4 + 142.0651 C10H8N+ 1 142.0651 0.14 + 145.0649 C10H9O+ 1 145.0648 0.64 + 152.0619 C12H8+ 1 152.0621 -1.05 + 153.07 C12H9+ 1 153.0699 1.06 + 154.065 C11H8N+ 1 154.0651 -0.99 + 155.0606 C10H7N2+ 1 155.0604 1.21 + 156.0447 C10H6NO+ 1 156.0444 2.13 + 164.0619 C13H8+ 1 164.0621 -1.19 + 165.0699 C13H9+ 1 165.0699 0.22 + 166.0653 C12H8N+ 1 166.0651 0.98 + 168.0565 C12H8O+ 1 168.057 -2.77 + 168.0806 C12H10N+ 1 168.0808 -1.17 + 169.0651 C12H9O+ 1 169.0648 1.86 + 170.0602 C11H8NO+ 1 170.06 0.81 + 176.0622 C14H8+ 1 176.0621 0.62 + 180.0805 C13H10N+ 1 180.0808 -1.35 + 181.0649 C13H9O+ 1 181.0648 0.72 + 181.0883 C13H11N+ 1 181.0886 -1.42 + 182.0956 C13H12N+ 1 182.0964 -4.33 + 189.0696 C15H9+ 1 189.0699 -1.51 + 191.0735 C14H9N+ 1 191.073 2.94 + 192.0805 C14H10N+ 1 192.0808 -1.58 + 193.0884 C14H11N+ 1 193.0886 -0.93 + 194.0959 C14H12N+ 1 194.0964 -2.95 + 195.1035 C14H13N+ 1 195.1043 -3.7 + 204.0811 C15H10N+ 1 204.0808 1.36 + 208.0751 C14H10NO+ 1 208.0757 -2.6 + 222.0916 C15H12NO+ 1 222.0913 1.29 +PK$NUM_PEAK: 56 +PK$PEAK: m/z int. rel.int. + 51.0229 1984519.6 43 + 53.0387 1892776.4 41 + 56.0496 3702940.8 80 + 58.0651 1855547.4 40 + 65.0386 6171280.5 134 + 67.0542 3916160.8 85 + 77.0387 6476127.5 141 + 80.0492 2857950 62 + 89.0386 5716762.5 124 + 91.0543 12184005 265 + 95.0494 8485462 185 + 101.0387 2587640.2 56 + 102.0463 18385244 401 + 103.0541 4113466 89 + 105.0447 3428038.8 74 + 108.0808 4448455 97 + 115.0542 45765124 999 + 116.0624 2060469.1 44 + 117.0574 2026976.2 44 + 127.0544 5081677.5 110 + 128.0494 18698812 408 + 128.062 21837134 476 + 129.0446 3053292.5 66 + 129.0701 4015739.5 87 + 139.0541 12489397 272 + 140.0494 6942410 151 + 140.0616 3965883.5 86 + 141.0697 12556625 274 + 142.0651 4499608.5 98 + 145.0649 4296792.5 93 + 152.0619 42116336 919 + 153.07 22735670 496 + 154.065 11124812 242 + 155.0606 3488977 76 + 156.0447 14527671 317 + 164.0619 4910124.5 107 + 165.0699 38122240 832 + 166.0653 5855162.5 127 + 168.0565 5620634.5 122 + 168.0806 7122800 155 + 169.0651 4362600.5 95 + 170.0602 3495576.5 76 + 176.0622 4652891 101 + 180.0805 26315732 574 + 181.0649 6133074.5 133 + 181.0883 9551782 208 + 182.0956 3433854.8 74 + 189.0696 3799918.2 82 + 191.0735 5670379 123 + 192.0805 6264425.5 136 + 193.0884 4824931 105 + 194.0959 12805841 279 + 195.1035 2178561.8 47 + 204.0811 3882459.8 84 + 208.0751 9679538 211 + 222.0916 5972465.5 130 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999509.txt b/Eawag/MSBNK-Eawag-EQ09999509.txt new file mode 100644 index 00000000000..d7d7ef51502 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999509.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Eawag-EQ09999509 +RECORD_TITLE: BI-7190; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99995 +CH$NAME: BI-7190 +CH$NAME: 5-[3-Methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one +CH$NAME: 5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethylpyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31N3O2 +CH$EXACT_MASS: 381.241627232 +CH$SMILES: COC1=C(C=CC(=C1)C1=CN(C)C(=O)C(C)=C1C)C1(CC1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C23H31N3O2/c1-16-17(2)22(27)25(4)15-19(16)18-6-7-20(21(14-18)28-5)23(8-9-23)26-12-10-24(3)11-13-26/h6-7,14-15H,8-13H2,1-5H3 +CH$LINK: PUBCHEM CID:134258658 +CH$LINK: INCHIKEY ASRLBLHATMXGPC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.541 min +MS$FOCUSED_ION: BASE_PEAK 382.2485 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.2489 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uxr-1900000000-503631c6c57b9b224bd1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.47 + 53.0387 C4H5+ 1 53.0386 1.76 + 56.0494 C3H6N+ 1 56.0495 -0.67 + 65.0386 C5H5+ 1 65.0386 -0.27 + 77.0386 C6H5+ 1 77.0386 0.29 + 89.0383 C7H5+ 1 89.0386 -2.9 + 91.0539 C7H7+ 1 91.0542 -3.1 + 94.0652 C6H8N+ 1 94.0651 0.59 + 95.0489 C6H7O+ 1 95.0491 -2.31 + 102.0462 C8H6+ 1 102.0464 -1.77 + 103.0546 C8H7+ 1 103.0542 3.6 + 105.0448 C6H5N2+ 1 105.0447 0.35 + 115.0541 C9H7+ 1 115.0542 -0.75 + 116.0489 C8H6N+ 1 116.0495 -4.78 + 117.0577 C8H7N+ 1 117.0573 3.29 + 126.0466 C10H6+ 1 126.0464 1.37 + 127.0539 C10H7+ 1 127.0542 -2.65 + 128.0497 C9H6N+ 1 128.0495 1.81 + 128.0621 C10H8+ 1 128.0621 0.72 + 129.0452 C8H5N2+ 1 129.0447 3.48 + 130.0651 C9H8N+ 1 130.0651 -0.19 + 139.0542 C11H7+ 1 139.0542 -0.35 + 140.0495 C10H6N+ 1 140.0495 0.12 + 140.0615 C11H8+ 1 140.0621 -3.71 + 141.0699 C11H9+ 1 141.0699 0.33 + 145.0652 C10H9O+ 1 145.0648 2.54 + 152.0619 C12H8+ 1 152.0621 -0.95 + 153.0705 C12H9+ 1 153.0699 4.35 + 154.0648 C11H8N+ 1 154.0651 -2.08 + 155.0605 C10H7N2+ 1 155.0604 1.11 + 156.0438 C10H6NO+ 1 156.0444 -3.73 + 164.0621 C13H8+ 1 164.0621 0.11 + 165.0701 C13H9+ 1 165.0699 1.42 + 166.0656 C12H8N+ 1 166.0651 2.82 + 167.0728 C12H9N+ 1 167.073 -0.83 + 168.0802 C12H10N+ 1 168.0808 -3.62 + 169.0645 C12H9O+ 1 169.0648 -1.93 + 176.062 C14H8+ 1 176.0621 -0.42 + 180.0807 C13H10N+ 1 180.0808 -0.34 + 189.0703 C15H9+ 1 189.0699 2.12 + 191.0727 C14H9N+ 1 191.073 -1.53 + 192.0814 C14H10N+ 1 192.0808 3.18 + 193.0888 C14H11N+ 1 193.0886 1.13 + 194.0967 C14H12N+ 1 194.0964 1.37 + 204.0813 C15H10N+ 1 204.0808 2.33 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 51.023 7639455.5 111 + 53.0387 5844398.5 85 + 56.0494 2465058 36 + 65.0386 12913318 188 + 77.0386 10118287 148 + 89.0383 11547469 168 + 91.0539 10068721 147 + 94.0652 2514089.5 36 + 95.0489 11181217 163 + 102.0462 19923368 291 + 103.0546 2879427.2 42 + 105.0448 4121421.5 60 + 115.0541 52824708 772 + 116.0489 2004018.4 29 + 117.0577 1835093.2 26 + 126.0466 5602768 81 + 127.0539 8747569 127 + 128.0497 7159472 104 + 128.0621 19865586 290 + 129.0452 5311499.5 77 + 130.0651 3203246 46 + 139.0542 26945858 394 + 140.0495 10786327 157 + 140.0615 3704804 54 + 141.0699 4281439 62 + 145.0652 5626306.5 82 + 152.0619 68283336 999 + 153.0705 12067260 176 + 154.0648 7969810 116 + 155.0605 5248257 76 + 156.0438 3808647.5 55 + 164.0621 6056256.5 88 + 165.0701 24454726 357 + 166.0656 5541664.5 81 + 167.0728 9638716 141 + 168.0802 4067607.5 59 + 169.0645 10623199 155 + 176.062 4808356.5 70 + 180.0807 12614377 184 + 189.0703 3424262 50 + 191.0727 3675642.2 53 + 192.0814 3178283.2 46 + 193.0888 3213995.8 47 + 194.0967 4272620 62 + 204.0813 3952096.2 57 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999601.txt b/Eawag/MSBNK-Eawag-EQ09999601.txt new file mode 100644 index 00000000000..7bb05efe986 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999601.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ09999601 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-481 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.108 min +MS$FOCUSED_ION: BASE_PEAK 451.1076 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.108 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000900000-20531a87a7f07465c88c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 406.0502 C15H15F3N3O3S2+ 1 406.0501 0.2 + 451.1079 C17H22F3N4O3S2+ 1 451.108 -0.17 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 406.0502 399138560 999 + 451.1079 119578760 299 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999602.txt b/Eawag/MSBNK-Eawag-EQ09999602.txt new file mode 100644 index 00000000000..c2dabbaa9db --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999602.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ09999602 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.108 min +MS$FOCUSED_ION: BASE_PEAK 451.1076 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.108 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000900000-cd9bcf639ebe0c34f629 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 0.42 + 406.0504 C15H15F3N3O3S2+ 1 406.0501 0.65 + 451.1078 C17H22F3N4O3S2+ 1 451.108 -0.44 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 72.0444 17939566 45 + 406.0504 394649728 999 + 451.1078 7250321.5 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999603.txt b/Eawag/MSBNK-Eawag-EQ09999603.txt new file mode 100644 index 00000000000..1ad3512e59d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999603.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ09999603 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.108 min +MS$FOCUSED_ION: BASE_PEAK 451.1076 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.108 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0013900000-6f30eedb1fdff697d9b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 -0.01 + 299.0699 C13H12F3N3S+ 5 299.0699 0.02 + 300.0732 C16H13FN2OS+ 5 300.0727 1.58 + 326.0573 C14H11F3N3OS+ 4 326.0569 1.22 + 351.0449 C13H14F3N2O2S2+ 2 351.0443 1.59 + 378.0554 C14H15F3N3O2S2+ 3 378.0552 0.33 + 406.0503 C15H15F3N3O3S2+ 1 406.0501 0.5 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 72.0444 22004174 105 + 299.0699 43276116 207 + 300.0732 1971984.4 9 + 326.0573 63575388 304 + 351.0449 2193686 10 + 378.0554 6986573 33 + 406.0503 208450432 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999604.txt b/Eawag/MSBNK-Eawag-EQ09999604.txt new file mode 100644 index 00000000000..4d1abfe2821 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999604.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ09999604 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.108 min +MS$FOCUSED_ION: BASE_PEAK 451.1076 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.108 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002b-1094000000-0df651353873a59e775e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 -0.01 + 244.0138 C14H2N3O2+ 4 244.0142 -1.38 + 245.0231 C3H12F3N2O3S2+ 8 245.0236 -2.11 + 270.0314 C5H13F3N2O3S2+ 6 270.0314 -0.23 + 271.0519 C14H8FN2O3+ 4 271.0513 2.14 + 272.0103 C15H6F2OS+ 5 272.0102 0.51 + 299.07 C13H12F3N3S+ 5 299.0699 0.33 + 300.073 C16H13FN2OS+ 6 300.0727 0.87 + 326.0572 C14H11F3N3OS+ 4 326.0569 0.66 + 351.044 C13H14F3N2O2S2+ 2 351.0443 -0.93 + 378.055 C14H15F3N3O2S2+ 3 378.0552 -0.56 + 406.0509 C15H15F3N3O3S2+ 1 406.0501 1.86 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 72.0444 20656418 210 + 244.0138 3403840.5 34 + 245.0231 12138655 123 + 270.0314 2071309.8 21 + 271.0519 12592128 128 + 272.0103 10386365 105 + 299.07 98070024 999 + 300.073 3825631.8 38 + 326.0572 56160624 572 + 351.044 4408977 44 + 378.055 1364717.1 13 + 406.0509 15046637 153 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999605.txt b/Eawag/MSBNK-Eawag-EQ09999605.txt new file mode 100644 index 00000000000..08f3281ae52 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999605.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ09999605 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.108 min +MS$FOCUSED_ION: BASE_PEAK 451.1076 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.108 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006t-1090000000-39d83f5ed5c6f042d732 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -1.36 + 67.0542 C5H7+ 2 67.0542 -0.36 + 72.0444 C3H6NO+ 1 72.0444 -0.22 + 82.0652 C5H8N+ 2 82.0651 1.45 + 215.9961 C5H8F2NO2S2+ 6 215.9959 0.94 + 217.0039 C8H4F3N2S+ 6 217.0042 -1.27 + 218.0122 C10H3FN2O3+ 5 218.0122 -0.15 + 230.0757 C9H13FN3OS+ 6 230.0758 -0.52 + 244.0143 C14H2N3O2+ 7 244.0142 0.43 + 245.0228 C3H12F3N2O3S2+ 7 245.0236 -3.29 + 254.0906 C9H16F2N2O2S+ 7 254.0895 4.2 + 270.0314 C5H13F3N2O3S2+ 6 270.0314 -0.11 + 271.0516 C14H8FN2O3+ 5 271.0513 1.02 + 272.0101 C15H6F2OS+ 6 272.0102 -0.16 + 284.0457 C6H15F3N2O3S2+ 8 284.0471 -4.9 + 298.0614 C10H16F2N2O2S2+ 5 298.0616 -0.47 + 299.0698 C13H12F3N3S+ 5 299.0699 -0.28 + 326.0571 C14H11F3N3OS+ 4 326.0569 0.47 + 351.044 C13H14F3N2O2S2+ 2 351.0443 -0.85 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 55.0542 1645931.9 31 + 67.0542 2595384.8 49 + 72.0444 20663296 392 + 82.0652 851450.9 16 + 215.9961 7050063 133 + 217.0039 5066701 96 + 218.0122 4388723 83 + 230.0757 2864120 54 + 244.0143 12955049 246 + 245.0228 22684426 431 + 254.0906 2653793.8 50 + 270.0314 7401244 140 + 271.0516 21679214 412 + 272.0101 17780910 337 + 284.0457 5792027 110 + 298.0614 9324339 177 + 299.0698 52562036 999 + 326.0571 14652195 278 + 351.044 2038385.8 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999606.txt b/Eawag/MSBNK-Eawag-EQ09999606.txt new file mode 100644 index 00000000000..a9fc946377a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999606.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ09999606 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.108 min +MS$FOCUSED_ION: BASE_PEAK 451.1076 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.108 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ba-3190000000-29f23bb0e1e29668d96d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.51 + 67.054 C5H7+ 2 67.0542 -3.89 + 72.0444 C3H6NO+ 1 72.0444 -0.22 + 80.0497 C5H6N+ 1 80.0495 2.54 + 173.0323 C7H4F3N2+ 5 173.0321 1.37 + 174.0405 C7H5F3N2+ 4 174.0399 3.04 + 189.9932 C4H8F2O2S2+ 6 189.9928 1.9 + 215.996 C5H8F2NO2S2+ 6 215.9959 0.52 + 217.0038 C8H4F3N2S+ 5 217.0042 -1.83 + 218.0122 C10H3FN2O3+ 5 218.0122 -0.08 + 225.0499 C7H11F2N2O2S+ 4 225.0504 -2.3 + 231.0193 CH10F3N4O2S2+ 6 231.0192 0.33 + 243.0199 C10H6F3N2S+ 6 243.0198 0.43 + 244.0138 C14H2N3O2+ 4 244.0142 -1.38 + 245.0226 C3H12F3N2O3S2+ 7 245.0236 -4.16 + 254.0899 C9H16F2N2O2S+ 5 254.0895 1.49 + 272.0104 C15H6F2OS+ 5 272.0102 0.62 + 284.0463 C6H15F3N2O3S2+ 6 284.0471 -2.85 + 298.0616 C10H16F2N2O2S2+ 5 298.0616 0.04 + 326.0576 C14H11F3N3OS+ 4 326.0569 1.97 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 55.0543 3597488.2 191 + 67.054 3728099.8 198 + 72.0444 18758212 999 + 80.0497 1007310.9 53 + 173.0323 1551387.1 82 + 174.0405 2320459.5 123 + 189.9932 5628631 299 + 215.996 10230968 544 + 217.0038 13640006 726 + 218.0122 6158036.5 327 + 225.0499 1111222 59 + 231.0193 5662177.5 301 + 243.0199 2894857.5 154 + 244.0138 11182923 595 + 245.0226 11902710 633 + 254.0899 2154286.5 114 + 272.0104 6914113.5 368 + 284.0463 2635846.8 140 + 298.0616 4219312.5 224 + 326.0576 1937873.6 103 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999607.txt b/Eawag/MSBNK-Eawag-EQ09999607.txt new file mode 100644 index 00000000000..58c2c957444 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999607.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ09999607 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.108 min +MS$FOCUSED_ION: BASE_PEAK 451.1076 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.108 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dr-6910000000-1d3c0ac802d344b1e2f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -3.16 + 67.0543 C5H7+ 2 67.0542 1.57 + 72.0444 C3H6NO+ 1 72.0444 0.52 + 80.0496 C5H6N+ 2 80.0495 1.3 + 82.0652 C5H8N+ 2 82.0651 0.33 + 119.9903 F3HNO3+ 3 119.9903 0.22 + 146.0208 C6H3F3N+ 2 146.0212 -2.8 + 147.0292 C6H4F3N+ 5 147.029 0.87 + 154.0338 C7H4F2N2+ 4 154.0337 0.41 + 162.9829 C8FO3+ 3 162.9826 1.61 + 163.9905 C8HFO3+ 3 163.9904 0.32 + 173.0323 C7H4F3N2+ 5 173.0321 1.19 + 189.9933 C4H8F2O2S2+ 5 189.9928 2.7 + 195.9906 C5H7FNO2S2+ 5 195.9897 4.64 + 225.0506 C7H11F2N2O2S+ 5 225.0504 0.82 + 231.0192 CH10F3N4O2S2+ 7 231.0192 0 + 243.0197 C10H6F3N2S+ 6 243.0198 -0.58 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 55.0541 4215124 406 + 67.0543 2839475.2 273 + 72.0444 9354985 902 + 80.0496 1930260.1 186 + 82.0652 1074408.1 103 + 119.9903 1345367.5 129 + 146.0208 1246810.2 120 + 147.0292 1545747.9 149 + 154.0338 2115139.2 204 + 162.9829 1956122.9 188 + 163.9905 1163662.8 112 + 173.0323 4518619 435 + 189.9933 10354103 999 + 195.9906 2183376.2 210 + 225.0506 1164071.2 112 + 231.0192 1351612 130 + 243.0197 2215443.8 213 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999608.txt b/Eawag/MSBNK-Eawag-EQ09999608.txt new file mode 100644 index 00000000000..85056afaa46 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999608.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ09999608 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.108 min +MS$FOCUSED_ION: BASE_PEAK 451.1076 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.108 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-016r-5900000000-c8fc577e4571a38e011e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 2.27 + 55.0542 C4H7+ 1 55.0542 0.17 + 67.0544 C5H7+ 1 67.0542 2.94 + 68.0495 C4H6N+ 1 68.0495 0.41 + 68.9795 C3HS+ 1 68.9793 2.29 + 68.9947 CF3+ 1 68.9947 1.05 + 72.0443 C3H6NO+ 1 72.0444 -0.85 + 75.0043 C3HF2+ 1 75.0041 3.53 + 78.0338 C5H4N+ 2 78.0338 0.17 + 94.9946 FH2N3S+ 2 94.9948 -2.32 + 117.045 C7H5N2+ 2 117.0447 2.01 + 119.01 C5H2F3+ 1 119.0103 -2.81 + 119.9904 F3HNO3+ 4 119.9903 0.66 + 123.0355 C6H4FN2+ 2 123.0353 1.54 + 126.0149 CHF3N4+ 4 126.0148 0.61 + 129.0447 C8H5N2+ 3 129.0447 -0.3 + 141.0266 F2H9NO3S+ 3 141.0266 0.11 + 146.0216 C6H3F3N+ 4 146.0212 2.43 + 147.0292 C6H4F3N+ 5 147.029 1.39 + 148.009 CH3F3N2O3+ 3 148.009 -0.15 + 162.9825 C8FO3+ 2 162.9826 -0.63 + 189.9928 C4H8F2O2S2+ 5 189.9928 -0.35 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 53.0387 1211863.8 156 + 55.0542 2526892.2 326 + 67.0544 1032509.6 133 + 68.0495 1183081.9 152 + 68.9795 2517038.2 324 + 68.9947 1565765.4 202 + 72.0443 5048876 651 + 75.0043 1602134.8 206 + 78.0338 1655899.8 213 + 94.9946 973070.9 125 + 117.045 1151903.8 148 + 119.01 3368627.2 434 + 119.9904 4507450.5 581 + 123.0355 1753891.9 226 + 126.0149 7740760.5 999 + 129.0447 1488278.8 192 + 141.0266 2007659.1 259 + 146.0216 2728989.8 352 + 147.0292 1870888.5 241 + 148.009 1742148.1 224 + 162.9825 2637153.8 340 + 189.9928 1788460.1 230 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999609.txt b/Eawag/MSBNK-Eawag-EQ09999609.txt new file mode 100644 index 00000000000..06beb3ec706 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999609.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ09999609 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.108 min +MS$FOCUSED_ION: BASE_PEAK 451.1076 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.108 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-016r-9400000000-fdfc8eba34fab096fa83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.47 + 62.97 CFS+ 1 62.9699 1.76 + 64.0182 C4H2N+ 1 64.0182 1.14 + 68.9792 C3HS+ 1 68.9793 -1.47 + 68.9945 CF3+ 1 68.9947 -1.71 + 75.0041 C3HF2+ 1 75.0041 0.37 + 78.0338 C5H4N+ 2 78.0338 0.07 + 92.9792 FN3S+ 2 92.9791 0.88 + 94.9949 FH2N3S+ 2 94.9948 0.57 + 103.0295 H9NO3S+ 2 103.0298 -2.16 + 119.01 C5H2F3+ 1 119.0103 -2.81 + 119.9903 F3HNO3+ 3 119.9903 0.03 + 123.0348 C6H4FN2+ 2 123.0353 -4.16 + 126.0147 CHF3N4+ 3 126.0148 -0.72 + 129.0449 C8H5N2+ 3 129.0447 1 + 141.0266 F2H9NO3S+ 4 141.0266 -0.1 + 146.0215 C6H3F3N+ 4 146.0212 2.22 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 53.0386 1190295.6 204 + 62.97 1164797.9 200 + 64.0182 2049278 352 + 68.9792 5221797 898 + 68.9945 4593357 790 + 75.0041 5805626 999 + 78.0338 1155475.4 198 + 92.9792 3504772.8 603 + 94.9949 1253006.9 215 + 103.0295 1001968.2 172 + 119.01 1991533.5 342 + 119.9903 2995018.8 515 + 123.0348 855285.4 147 + 126.0147 4408852 758 + 129.0449 883101.2 151 + 141.0266 834941.4 143 + 146.0215 920804.3 158 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999651.txt b/Eawag/MSBNK-Eawag-EQ09999651.txt new file mode 100644 index 00000000000..159ee6b3ac8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999651.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ09999651 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.097 min +MS$FOCUSED_ION: BASE_PEAK 495.0989 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.0934 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-3322f28b83fa98a03acd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9857 CH3O2S- 1 78.9859 -2.99 + 364.04 C16H12F2N3OS2- 2 364.0395 1.28 + 449.0936 C17H20F3N4O3S2- 1 449.0934 0.34 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 78.9857 3741.7 2 + 364.04 5544.8 4 + 449.0936 1383551.4 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999652.txt b/Eawag/MSBNK-Eawag-EQ09999652.txt new file mode 100644 index 00000000000..daa1ea77457 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999652.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ09999652 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.097 min +MS$FOCUSED_ION: BASE_PEAK 495.0989 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.0934 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01r2-5009800000-affd8f54e3df6ef09277 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9626 O2S- 1 63.9624 2.9 + 78.9858 CH3O2S- 1 78.9859 -0.97 + 259.052 C13H8FN2O3- 6 259.0524 -1.76 + 339.0457 C15H13F2N2OS2- 3 339.0443 4.21 + 364.0399 C16H12F2N3OS2- 2 364.0395 1.11 + 449.0937 C17H20F3N4O3S2- 1 449.0934 0.68 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 63.9626 11651.5 63 + 78.9858 104377 571 + 259.052 12834.5 70 + 339.0457 84404.2 462 + 364.0399 103948.2 569 + 449.0937 182320.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999653.txt b/Eawag/MSBNK-Eawag-EQ09999653.txt new file mode 100644 index 00000000000..37d77da404d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999653.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ09999653 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.097 min +MS$FOCUSED_ION: BASE_PEAK 495.0989 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.0934 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9012000000-4b12d540155668b96369 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.34 + 78.9859 CH3O2S- 1 78.9859 -0.19 + 259.0522 C13H8FN2O3- 6 259.0524 -0.82 + 339.0449 C15H13F2N2OS2- 3 339.0443 1.69 + 364.0397 C16H12F2N3OS2- 2 364.0395 0.53 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 63.9625 43789.3 204 + 78.9859 214432.3 999 + 259.0522 31898.9 148 + 339.0449 28546.2 132 + 364.0397 36625.6 170 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999654.txt b/Eawag/MSBNK-Eawag-EQ09999654.txt new file mode 100644 index 00000000000..c692f9aa158 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999654.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ09999654 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.097 min +MS$FOCUSED_ION: BASE_PEAK 495.0989 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.0934 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9000000000-85f37481014705e2ba02 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.44 + 78.9859 CH3O2S- 1 78.9859 -0.19 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 63.9624 93480.4 418 + 78.9859 223040.4 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999656.txt b/Eawag/MSBNK-Eawag-EQ09999656.txt new file mode 100644 index 00000000000..ef94836ee6a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999656.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ09999656 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.097 min +MS$FOCUSED_ION: BASE_PEAK 495.0989 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.0934 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03fr-9000000000-3ad230a0ba5dc0d1b6ab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 0.18 + 63.9624 O2S- 1 63.9624 -0.08 + 78.9859 CH3O2S- 1 78.9859 -0.1 + 177.9947 C8HFNO3- 6 177.9946 0.52 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.9757 9956.3 47 + 63.9624 210971.2 999 + 78.9859 116486.3 551 + 177.9947 11229.3 53 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999657.txt b/Eawag/MSBNK-Eawag-EQ09999657.txt new file mode 100644 index 00000000000..a21c18ff9d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999657.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ09999657 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.097 min +MS$FOCUSED_ION: BASE_PEAK 495.0989 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.0934 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-f9830c11e39326c581fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9759 CNS- 1 57.9757 3.08 + 63.9625 O2S- 1 63.9624 0.04 + 78.9861 CH3O2S- 1 78.9859 2.61 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.9759 13754.3 53 + 63.9625 257751.2 999 + 78.9861 26766.8 103 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999658.txt b/Eawag/MSBNK-Eawag-EQ09999658.txt new file mode 100644 index 00000000000..24ecf498f7f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999658.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ09999658 +RECORD_TITLE: BI-5026; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99996 +CH$NAME: BI-5026 +CH$NAME: 3-amino-N,N-dimethyl-6-(4-methylsulfonylpiperidin-1-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21F3N4O3S2 +CH$EXACT_MASS: 450.100717192 +CH$SMILES: CN(C)C(=O)C1=C(N)C2=C(C=C(N=C2S1)N1CCC(CC1)S(C)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H21F3N4O3S2/c1-23(2)16(25)14-13(21)12-10(17(18,19)20)8-11(22-15(12)28-14)24-6-4-9(5-7-24)29(3,26)27/h8-9H,4-7,21H2,1-3H3 +CH$LINK: PUBCHEM CID:162677475 +CH$LINK: INCHIKEY HHYGVXHXNNIDJF-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.097 min +MS$FOCUSED_ION: BASE_PEAK 495.0989 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.0934 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-cec54aebf41540931d22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9758 CNS- 1 57.9757 2.55 + 63.9624 O2S- 1 63.9624 -0.38 + 78.986 CH3O2S- 1 78.9859 0.48 + 81.9759 C3NS- 1 81.9757 2.45 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.9758 20665.7 85 + 63.9624 240427.4 999 + 78.986 8458.1 35 + 81.9759 7049.1 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999701.txt b/Eawag/MSBNK-Eawag-EQ09999701.txt new file mode 100644 index 00000000000..eda125a3ffe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999701.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ09999701 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-602 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.888 min +MS$FOCUSED_ION: BASE_PEAK 569.2003 +MS$FOCUSED_ION: PRECURSOR_M/Z 569.2004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004s-0709020000-be6c009e1fc2eabafa6f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0441 C8H7O2+ 1 135.0441 0.19 + 137.0263 C4H9O3S+ 1 137.0267 -2.73 + 177.055 C10H9O3+ 2 177.0546 2 + 195.0652 C10H11O4+ 1 195.0652 -0.01 + 343.1166 C20H20FO2S+ 3 343.1163 0.99 + 375.1425 C21H24FO3S+ 3 375.1425 0.11 + 537.1743 C30H30FO6S+ 1 537.1742 0.22 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 135.0441 13687408 386 + 137.0263 555831.1 15 + 177.055 974869.5 27 + 195.0652 30770026 869 + 343.1166 17171032 485 + 375.1425 35333724 999 + 537.1743 12629120 357 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999702.txt b/Eawag/MSBNK-Eawag-EQ09999702.txt new file mode 100644 index 00000000000..1ff8cd00775 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999702.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ09999702 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-602 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.888 min +MS$FOCUSED_ION: BASE_PEAK 569.2003 +MS$FOCUSED_ION: PRECURSOR_M/Z 569.2004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000l-0709040000-22a969005ac51bb401c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0491 C4H7O+ 1 71.0491 -1.18 + 135.044 C8H7O2+ 1 135.0441 -0.26 + 137.0271 C4H9O3S+ 1 137.0267 2.95 + 149.0595 C9H9O2+ 1 149.0597 -1.09 + 177.0545 C10H9O3+ 1 177.0546 -0.67 + 194.0575 C10H10O4+ 1 194.0574 0.68 + 195.065 C10H11O4+ 1 195.0652 -0.71 + 237.108 C17H14F+ 1 237.1074 2.65 + 238.1156 C17H15F+ 1 238.1152 1.7 + 255.1176 C17H16FO+ 2 255.118 -1.58 + 301.0695 C17H14FO2S+ 3 301.0693 0.74 + 343.1164 C20H20FO2S+ 3 343.1163 0.28 + 344.1229 C23H20OS+ 2 344.1229 -0.25 + 345.1284 C23H18FO2+ 2 345.1285 -0.37 + 537.1741 C30H30FO6S+ 1 537.1742 -0.12 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 71.0491 271360.6 11 + 135.044 23366024 999 + 137.0271 637876.6 27 + 149.0595 619169 26 + 177.0545 2394909.5 102 + 194.0575 736224.6 31 + 195.065 3911134 167 + 237.108 936490.3 40 + 238.1156 2174154 92 + 255.1176 345731.3 14 + 301.0695 592578 25 + 343.1164 21668752 926 + 344.1229 11756599 502 + 345.1284 1854737.8 79 + 537.1741 16631643 711 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999703.txt b/Eawag/MSBNK-Eawag-EQ09999703.txt new file mode 100644 index 00000000000..fd3da9865f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999703.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ09999703 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-602 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.888 min +MS$FOCUSED_ION: BASE_PEAK 569.2003 +MS$FOCUSED_ION: PRECURSOR_M/Z 569.2004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0792000000-b7d1c4a0734932229c96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0491 C4H7O+ 1 71.0491 -0.43 + 107.0494 C7H7O+ 1 107.0491 2.11 + 135.044 C8H7O2+ 1 135.0441 -0.15 + 147.044 C9H7O2+ 1 147.0441 -0.42 + 149.0597 C9H9O2+ 1 149.0597 0.13 + 177.0549 C10H9O3+ 1 177.0546 1.39 + 194.0577 C10H10O4+ 2 194.0574 1.7 + 210.0838 C15H11F+ 1 210.0839 -0.62 + 211.0923 C15H12F+ 1 211.0918 2.43 + 217.1017 C17H13+ 2 217.1012 2.26 + 222.0839 C16H11F+ 1 222.0839 -0.25 + 223.0915 C16H12F+ 1 223.0918 -0.98 + 237.1075 C17H14F+ 1 237.1074 0.47 + 238.1148 C17H15F+ 1 238.1152 -1.64 + 253.1024 C17H14FO+ 2 253.1023 0.31 + 255.118 C17H16FO+ 2 255.118 0.27 + 265.1114 C8H22FO6S+ 2 265.1116 -0.72 + 343.1161 C20H20FO2S+ 3 343.1163 -0.52 + 345.1287 C23H18FO2+ 2 345.1285 0.61 + 537.1746 C30H30FO6S+ 1 537.1742 0.79 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 71.0491 288509.5 16 + 107.0494 1201569.5 67 + 135.044 17763942 999 + 147.044 338215.7 19 + 149.0597 1840664.4 103 + 177.0549 1292319.2 72 + 194.0577 521042.8 29 + 210.0838 1488783.2 83 + 211.0923 1790946 100 + 217.1017 237779.8 13 + 222.0839 3143692 176 + 223.0915 4228369.5 237 + 237.1075 6500424.5 365 + 238.1148 5875993.5 330 + 253.1024 788762.2 44 + 255.118 1179757.1 66 + 265.1114 2270416.5 127 + 343.1161 4719848 265 + 345.1287 1451002.1 81 + 537.1746 489384.1 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999704.txt b/Eawag/MSBNK-Eawag-EQ09999704.txt new file mode 100644 index 00000000000..3de29bbb641 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999704.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ09999704 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-602 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.888 min +MS$FOCUSED_ION: BASE_PEAK 569.2003 +MS$FOCUSED_ION: PRECURSOR_M/Z 569.2004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0079-0490000000-eeafea450d26cfc99380 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0491 C7H7O+ 1 107.0491 -0.53 + 135.0441 C8H7O2+ 1 135.0441 -0.03 + 147.0447 C9H7O2+ 2 147.0441 4.25 + 149.0596 C9H9O2+ 1 149.0597 -0.38 + 161.0598 C10H9O2+ 1 161.0597 0.56 + 196.0685 C14H9F+ 1 196.0683 1.02 + 197.0764 C14H10F+ 1 197.0761 1.65 + 202.0784 C16H10+ 2 202.0777 3.52 + 203.0849 C16H11+ 1 203.0855 -3.09 + 208.0686 C15H9F+ 1 208.0683 1.7 + 209.0756 C15H10F+ 1 209.0761 -2.39 + 210.084 C15H11F+ 1 210.0839 0.11 + 211.0918 C15H12F+ 1 211.0918 0.12 + 217.1018 C17H13+ 2 217.1012 2.68 + 221.0766 C16H10F+ 1 221.0761 2.43 + 222.0839 C16H11F+ 1 222.0839 -0.31 + 223.0916 C16H12F+ 1 223.0918 -0.57 + 235.0912 C17H12F+ 1 235.0918 -2.41 + 236.099 C17H13F+ 1 236.0996 -2.45 + 237.1075 C17H14F+ 1 237.1074 0.47 + 238.1142 C17H15F+ 1 238.1152 -4.2 + 251.0954 C7H20FO6S+ 2 251.0959 -2.01 + 253.1026 C17H14FO+ 1 253.1023 1.27 + 265.1124 C8H22FO6S+ 1 265.1116 3.08 + 285.0756 C16H13O5+ 3 285.0757 -0.35 + 343.1159 C20H20FO2S+ 2 343.1163 -1.15 + 344.1228 C23H20OS+ 2 344.1229 -0.51 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 107.0491 4628199 367 + 135.0441 12578368 999 + 147.0447 302749.9 24 + 149.0596 1257369.1 99 + 161.0598 388956.2 30 + 196.0685 615359.1 48 + 197.0764 450609.5 35 + 202.0784 415209.2 32 + 203.0849 268760.6 21 + 208.0686 340536.7 27 + 209.0756 1128951.9 89 + 210.084 4884374 387 + 211.0918 2052160.5 162 + 217.1018 373047.3 29 + 221.0766 1752083.1 139 + 222.0839 7264769 576 + 223.0916 11448456 909 + 235.0912 431252 34 + 236.099 220870 17 + 237.1075 6470525 513 + 238.1142 3259385 258 + 251.0954 359569.6 28 + 253.1026 516237.2 41 + 265.1124 541240.9 42 + 285.0756 634037.6 50 + 343.1159 1331309.8 105 + 344.1228 701315 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999705.txt b/Eawag/MSBNK-Eawag-EQ09999705.txt new file mode 100644 index 00000000000..5ef692d032e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999705.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ09999705 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-602 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.888 min +MS$FOCUSED_ION: BASE_PEAK 569.2003 +MS$FOCUSED_ION: PRECURSOR_M/Z 569.2004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05fr-0390000000-ec5200069ff9fee4082a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9974 C3HO2+ 1 68.9971 4.32 + 79.0543 C6H7+ 1 79.0542 0.76 + 103.0544 C8H7+ 1 103.0542 1.38 + 107.0491 C7H7O+ 1 107.0491 -0.53 + 121.0646 C8H9O+ 1 121.0648 -1.57 + 131.0495 C9H7O+ 1 131.0491 2.42 + 135.044 C8H7O2+ 1 135.0441 -0.26 + 147.0439 C9H7O2+ 1 147.0441 -1.14 + 149.0601 C9H9O2+ 2 149.0597 2.9 + 183.0608 C13H8F+ 1 183.0605 1.64 + 196.0688 C14H9F+ 1 196.0683 2.73 + 197.0761 C14H10F+ 1 197.0761 0.02 + 202.0772 C16H10+ 1 202.0777 -2.67 + 203.085 C16H11+ 1 203.0855 -2.57 + 207.0607 C15H8F+ 1 207.0605 1.32 + 208.0679 C15H9F+ 1 208.0683 -1.6 + 209.0757 C15H10F+ 1 209.0761 -2.09 + 210.0838 C15H11F+ 1 210.0839 -0.4 + 220.0688 C16H9F+ 1 220.0683 2.5 + 221.0761 C16H10F+ 1 221.0761 0.09 + 222.0837 C16H11F+ 1 222.0839 -1 + 223.0914 C16H12F+ 1 223.0918 -1.6 + 235.0919 C17H12F+ 1 235.0918 0.57 + 236.0997 C17H13F+ 1 236.0996 0.58 + 237.1074 C17H14F+ 1 237.1074 0.08 + 239.087 C16H12FO+ 1 239.0867 1.23 + 285.0754 C16H13O5+ 2 285.0757 -1.21 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 68.9974 300558.3 22 + 79.0543 426540.3 32 + 103.0544 312809.8 23 + 107.0491 10439468 792 + 121.0646 569862.8 43 + 131.0495 349583.2 26 + 135.044 7449982.5 565 + 147.0439 302406.2 22 + 149.0601 680322.8 51 + 183.0608 729201.2 55 + 196.0688 1406624 106 + 197.0761 1155202 87 + 202.0772 1592673.5 120 + 203.085 1854816.6 140 + 207.0607 1688149.6 128 + 208.0679 3427631.5 260 + 209.0757 3844606.2 291 + 210.0838 6491575 492 + 220.0688 1190801.9 90 + 221.0761 5619071 426 + 222.0837 7641763.5 580 + 223.0914 13157860 999 + 235.0919 656019.3 49 + 236.0997 365190.8 27 + 237.1074 4274728.5 324 + 239.087 626287.6 47 + 285.0754 222292 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999706.txt b/Eawag/MSBNK-Eawag-EQ09999706.txt new file mode 100644 index 00000000000..30404f0f444 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999706.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ09999706 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-602 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.888 min +MS$FOCUSED_ION: BASE_PEAK 569.2003 +MS$FOCUSED_ION: PRECURSOR_M/Z 569.2004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ab9-0390000000-18d4f43c9637714f1cdf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9972 C3HO2+ 1 68.9971 1 + 77.0385 C6H5+ 1 77.0386 -1.4 + 79.0543 C6H7+ 1 79.0542 1.05 + 91.0543 C7H7+ 1 91.0542 0.51 + 95.0492 C6H7O+ 1 95.0491 0.34 + 103.054 C8H7+ 1 103.0542 -1.73 + 107.0491 C7H7O+ 1 107.0491 -0.1 + 121.0649 C8H9O+ 1 121.0648 0.95 + 131.0491 C9H7O+ 1 131.0491 -0.37 + 135.044 C8H7O2+ 1 135.0441 -0.15 + 147.0443 C9H7O2+ 1 147.0441 1.35 + 183.0602 C13H8F+ 1 183.0605 -1.19 + 189.0702 C15H9+ 2 189.0699 1.88 + 196.0685 C14H9F+ 1 196.0683 1.17 + 197.076 C14H10F+ 1 197.0761 -0.29 + 202.0774 C16H10+ 1 202.0777 -1.38 + 203.0852 C16H11+ 1 203.0855 -1.59 + 207.0606 C15H8F+ 1 207.0605 0.88 + 208.068 C15H9F+ 1 208.0683 -1.16 + 209.076 C15H10F+ 1 209.0761 -0.56 + 210.0835 C15H11F+ 1 210.0839 -2.07 + 217.1008 C17H13+ 1 217.1012 -1.82 + 220.0686 C16H9F+ 1 220.0683 1.46 + 221.0761 C16H10F+ 1 221.0761 -0.12 + 222.0834 C16H11F+ 1 222.0839 -2.17 + 223.0915 C16H12F+ 1 223.0918 -1.19 + 235.0918 C17H12F+ 1 235.0918 0.18 + 236.0998 C17H13F+ 1 236.0996 0.78 + 237.1075 C17H14F+ 1 237.1074 0.4 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 68.9972 552138.2 43 + 77.0385 452031.2 35 + 79.0543 750050.5 58 + 91.0543 421674.1 33 + 95.0492 584329.1 45 + 103.054 547213 42 + 107.0491 12742426 999 + 121.0649 467325.5 36 + 131.0491 405149.2 31 + 135.044 2914467 228 + 147.0443 283714.1 22 + 183.0602 1256684.9 98 + 189.0702 688604.1 53 + 196.0685 2956326 231 + 197.076 1631953.2 127 + 202.0774 3276401.5 256 + 203.0852 2539643 199 + 207.0606 4300121 337 + 208.068 5859324 459 + 209.076 7513056.5 589 + 210.0835 4868242 381 + 217.1008 430365.8 33 + 220.0686 2198894 172 + 221.0761 9563052 749 + 222.0834 7074881 554 + 223.0915 7327390 574 + 235.0918 618856.7 48 + 236.0998 306272.8 24 + 237.1075 1958637.4 153 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999707.txt b/Eawag/MSBNK-Eawag-EQ09999707.txt new file mode 100644 index 00000000000..a8441a5de8a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999707.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ09999707 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-602 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.888 min +MS$FOCUSED_ION: BASE_PEAK 569.2003 +MS$FOCUSED_ION: PRECURSOR_M/Z 569.2004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ab9-1490000000-bd4c0df3d5df2c665e50 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9972 C3HO2+ 1 68.9971 0.89 + 77.0385 C6H5+ 1 77.0386 -0.51 + 79.0541 C6H7+ 1 79.0542 -1.27 + 91.0542 C7H7+ 1 91.0542 -0.5 + 95.0492 C6H7O+ 1 95.0491 0.82 + 103.0545 C8H7+ 1 103.0542 2.64 + 107.0492 C7H7O+ 1 107.0491 0.26 + 165.0701 C13H9+ 1 165.0699 1.42 + 170.0531 C12H7F+ 1 170.0526 2.93 + 177.0693 C14H9+ 1 177.0699 -3.24 + 183.0605 C13H8F+ 1 183.0605 0.39 + 189.07 C15H9+ 1 189.0699 0.67 + 194.052 C14H7F+ 1 194.0526 -3.17 + 196.0683 C14H9F+ 1 196.0683 0.24 + 201.0702 C16H9+ 2 201.0699 1.4 + 202.0777 C16H10+ 1 202.0777 0.2 + 207.0606 C15H8F+ 1 207.0605 0.59 + 209.076 C15H10F+ 1 209.0761 -0.27 + 220.0683 C16H9F+ 1 220.0683 0.28 + 221.0758 C16H10F+ 1 221.0761 -1.16 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 68.9972 478247.3 44 + 77.0385 2016247.5 186 + 79.0541 912145.2 84 + 91.0542 411004.4 38 + 95.0492 1885664.1 174 + 103.0545 419301.6 38 + 107.0492 7100926.5 656 + 165.0701 307651.3 28 + 170.0531 742418.7 68 + 177.0693 350353.7 32 + 183.0605 3430902.5 317 + 189.07 2620542 242 + 194.052 331886 30 + 196.0683 4178258.8 386 + 201.0702 449696.6 41 + 202.0777 5983845.5 553 + 207.0606 10797380 999 + 209.076 6019213.5 556 + 220.0683 7861117.5 727 + 221.0758 8556447 791 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999708.txt b/Eawag/MSBNK-Eawag-EQ09999708.txt new file mode 100644 index 00000000000..4e92877bcf2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999708.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ09999708 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-602 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.888 min +MS$FOCUSED_ION: BASE_PEAK 569.2003 +MS$FOCUSED_ION: PRECURSOR_M/Z 569.2004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ab9-1590000000-bd2f3d9cd5411a1449f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9973 C3HO2+ 1 68.9971 3.1 + 77.0386 C6H5+ 1 77.0386 0.29 + 79.0542 C6H7+ 1 79.0542 0.18 + 91.0541 C7H7+ 1 91.0542 -1.84 + 95.0491 C6H7O+ 1 95.0491 -0.71 + 107.049 C7H7O+ 1 107.0491 -1.03 + 133.0449 C9H6F+ 1 133.0448 0.55 + 152.0623 C12H8+ 1 152.0621 1.66 + 163.0544 C13H7+ 1 163.0542 0.94 + 165.0697 C13H9+ 1 165.0699 -0.89 + 170.0526 C12H7F+ 1 170.0526 -0.39 + 181.0451 C13H6F+ 1 181.0448 1.38 + 182.0526 C13H7F+ 1 182.0526 0.05 + 183.0605 C13H8F+ 1 183.0605 0.14 + 188.0616 C15H8+ 1 188.0621 -2.51 + 189.0701 C15H9+ 2 189.0699 1.15 + 194.0529 C14H7F+ 1 194.0526 1.47 + 195.06 C14H8F+ 1 195.0605 -2.36 + 196.0683 C14H9F+ 1 196.0683 0.16 + 200.0621 C16H8+ 1 200.0621 0.1 + 201.0689 C16H9+ 1 201.0699 -4.9 + 202.0776 C16H10+ 1 202.0777 -0.7 + 207.0605 C15H8F+ 1 207.0605 0 + 209.0756 C15H10F+ 1 209.0761 -2.46 + 220.0683 C16H9F+ 1 220.0683 0.21 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 68.9973 324504.7 30 + 77.0386 2448287.8 229 + 79.0542 786109.4 73 + 91.0541 236393.7 22 + 95.0491 1837098.2 172 + 107.049 2534990.2 237 + 133.0449 380536.3 35 + 152.0623 281778.2 26 + 163.0544 615743.6 57 + 165.0697 502615.8 47 + 170.0526 1716073.5 160 + 181.0451 531944.8 49 + 182.0526 351252 32 + 183.0605 3873410.2 362 + 188.0616 410724.9 38 + 189.0701 2472781.2 231 + 194.0529 721047.2 67 + 195.06 527620.7 49 + 196.0683 2804419.8 262 + 200.0621 1172021.5 109 + 201.0689 1011248.2 94 + 202.0776 3537436 331 + 207.0605 10662818 999 + 209.0756 1583390.4 148 + 220.0683 9967442 933 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999709.txt b/Eawag/MSBNK-Eawag-EQ09999709.txt new file mode 100644 index 00000000000..101b652c818 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999709.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ09999709 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-602 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.888 min +MS$FOCUSED_ION: BASE_PEAK 569.2003 +MS$FOCUSED_ION: PRECURSOR_M/Z 569.2004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05fr-1980000000-1d1259df74f4247d5fc6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -1.3 + 95.0491 C6H7O+ 1 95.0491 -0.95 + 107.0492 C7H7O+ 1 107.0491 0.54 + 133.045 C9H6F+ 1 133.0448 1.7 + 152.0621 C12H8+ 1 152.0621 0.55 + 157.0447 C11H6F+ 1 157.0448 -0.81 + 163.0543 C13H7+ 1 163.0542 0.75 + 170.0525 C12H7F+ 1 170.0526 -0.66 + 176.0625 C11H9FO+ 2 176.0632 -4.05 + 181.045 C13H6F+ 1 181.0448 1.05 + 182.0526 C13H7F+ 1 182.0526 -0.12 + 183.0606 C13H8F+ 1 183.0605 0.98 + 187.0545 C12H8FO+ 2 187.0554 -4.65 + 188.0612 C15H8+ 1 188.0621 -4.3 + 189.0695 C15H9+ 1 189.0699 -1.83 + 193.0648 C14H9O+ 1 193.0648 0.05 + 194.0526 C14H7F+ 1 194.0526 -0.26 + 196.0685 C14H9F+ 1 196.0683 1.02 + 200.0622 C16H8+ 2 200.0621 0.79 + 202.0774 C16H10+ 1 202.0777 -1.31 + 207.0604 C15H8F+ 1 207.0605 -0.3 + 220.0684 C16H9F+ 1 220.0683 0.42 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 77.0385 1664687.2 213 + 95.0491 1541063.9 197 + 107.0492 808890.8 103 + 133.045 965831.8 124 + 152.0621 540692.8 69 + 157.0447 666207.9 85 + 163.0543 1575180.1 202 + 170.0525 1728443.8 222 + 176.0625 1159839.8 149 + 181.045 1809561.9 232 + 182.0526 833368.1 107 + 183.0606 2257574 290 + 187.0545 2681509.5 344 + 188.0612 643999.8 82 + 189.0695 1825826.2 234 + 193.0648 492571.3 63 + 194.0526 1656833.9 212 + 196.0685 802166.6 103 + 200.0622 3214922.2 413 + 202.0774 1529490.2 196 + 207.0604 6726874 864 + 220.0684 7775831 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999751.txt b/Eawag/MSBNK-Eawag-EQ09999751.txt new file mode 100644 index 00000000000..a847772f9cd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999751.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ09999751 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-600 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.856 min +MS$FOCUSED_ION: BASE_PEAK 567.1859 +MS$FOCUSED_ION: PRECURSOR_M/Z 567.1858 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000090000-2de60efae69725e5bc07 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0452 C9H7O2- 1 147.0452 0.32 + 148.0532 C9H8O2- 1 148.053 1.26 + 192.0428 C10H8O4- 1 192.0428 0.04 + 193.0506 C10H9O4- 1 193.0506 -0.42 + 503.189 C30H28FO6- 3 503.1875 2.92 + 523.1964 C30H32FO5S- 1 523.196 0.77 + 547.1797 C31H31O7S- 1 547.1796 0.16 + 567.186 C31H32FO7S- 1 567.1858 0.26 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 147.0452 229861.7 1 + 148.0532 1174855.2 6 + 192.0428 1779814.8 10 + 193.0506 1062586.5 6 + 503.189 5829634 33 + 523.1964 1460385.5 8 + 547.1797 13334085 76 + 567.186 175231424 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999752.txt b/Eawag/MSBNK-Eawag-EQ09999752.txt new file mode 100644 index 00000000000..8b5279b7092 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999752.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ09999752 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-600 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.856 min +MS$FOCUSED_ION: BASE_PEAK 567.1859 +MS$FOCUSED_ION: PRECURSOR_M/Z 567.1858 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udj-0600090000-497ec63ae49b82a64361 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0348 C5H5O- 1 81.0346 2.42 + 109.0294 C6H5O2- 1 109.0295 -0.98 + 133.0294 C8H5O2- 1 133.0295 -0.99 + 147.0451 C9H7O2- 1 147.0452 -0.41 + 148.0529 C9H8O2- 1 148.053 -0.59 + 149.0605 C9H9O2- 1 149.0608 -2.3 + 161.0243 C9H5O3- 1 161.0244 -0.6 + 192.0428 C10H8O4- 1 192.0428 -0.28 + 193.0503 C10H9O4- 1 193.0506 -1.61 + 366.1629 C26H22O2- 2 366.1625 1.01 + 373.1286 C21H22FO3S- 3 373.1279 1.92 + 503.19 C30H28FO6- 3 503.1875 4.8 + 504.1934 C30H29FO6- 1 504.1954 -3.83 + 547.1791 C31H31O7S- 1 547.1796 -0.85 + 567.186 C31H32FO7S- 1 567.1858 0.26 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 81.0348 288670.4 7 + 109.0294 220906 6 + 133.0294 1880527.4 51 + 147.0451 2598383.8 71 + 148.0529 21790072 601 + 149.0605 3428541.2 94 + 161.0243 269056.8 7 + 192.0428 4322220.5 119 + 193.0503 1935665 53 + 366.1629 492018.2 13 + 373.1286 1059402.2 29 + 503.19 36191360 999 + 504.1934 6303825.5 174 + 547.1791 4779512 131 + 567.186 2006989.5 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999753.txt b/Eawag/MSBNK-Eawag-EQ09999753.txt new file mode 100644 index 00000000000..93b8ecb3dfb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999753.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ09999753 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-600 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.856 min +MS$FOCUSED_ION: BASE_PEAK 567.1859 +MS$FOCUSED_ION: PRECURSOR_M/Z 567.1858 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fr2-0904030000-c91bbcd7ef02d054641e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9626 O2S- 1 63.9624 1.83 + 81.0348 C5H5O- 1 81.0346 2.98 + 133.0294 C8H5O2- 1 133.0295 -0.77 + 147.0451 C9H7O2- 1 147.0452 -0.2 + 148.0528 C9H8O2- 1 148.053 -1 + 149.0608 C9H9O2- 1 149.0608 -0.26 + 161.0249 C9H5O3- 2 161.0244 3.09 + 193.051 C10H9O4- 2 193.0506 2.03 + 322.173 C25H22- 2 322.1727 0.98 + 324.1524 C24H20O- 2 324.152 1.49 + 366.1623 C26H22O2- 2 366.1625 -0.49 + 373.1284 C21H22FO3S- 3 373.1279 1.43 + 503.1896 C30H28FO6- 3 503.1875 4.14 + 504.1947 C30H29FO6- 1 504.1954 -1.41 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 63.9626 261710.7 22 + 81.0348 262939 22 + 133.0294 8094952 692 + 147.0451 3678761.8 314 + 148.0528 9766406 835 + 149.0608 3503944.5 299 + 161.0249 621679.1 53 + 193.051 239440.2 20 + 322.173 463986.1 39 + 324.1524 283408.3 24 + 366.1623 11683330 999 + 373.1284 615566.9 52 + 503.1896 8598598 735 + 504.1947 2008251.2 171 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999754.txt b/Eawag/MSBNK-Eawag-EQ09999754.txt new file mode 100644 index 00000000000..c17296bdc2f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999754.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ09999754 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-600 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.856 min +MS$FOCUSED_ION: BASE_PEAK 567.1859 +MS$FOCUSED_ION: PRECURSOR_M/Z 567.1858 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00ls-0905000000-99733a5591c6bf56678d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9626 O2S- 1 63.9624 2.24 + 119.0506 C8H7O- 1 119.0502 2.91 + 123.0453 C7H7O2- 1 123.0452 1.3 + 133.0294 C8H5O2- 1 133.0295 -0.54 + 147.0451 C9H7O2- 1 147.0452 -0.2 + 148.0529 C9H8O2- 1 148.053 -0.69 + 149.0606 C9H9O2- 1 149.0608 -1.49 + 161.0247 C9H5O3- 1 161.0244 2.05 + 322.1718 C25H22- 1 322.1727 -2.81 + 324.1516 C24H20O- 2 324.152 -1.24 + 350.1321 C22H19FO3- 2 350.1324 -0.72 + 366.1623 C26H22O2- 2 366.1625 -0.74 + 398.1535 C23H23FO5- 2 398.1535 -0.09 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 63.9626 501283.8 36 + 119.0506 235002.2 17 + 123.0453 270639.1 19 + 133.0294 13543052 999 + 147.0451 4064259 299 + 148.0529 1689554.2 124 + 149.0606 1819039.2 134 + 161.0247 594303.9 43 + 322.1718 327518.5 24 + 324.1516 718371.6 52 + 350.1321 278762.1 20 + 366.1623 9997431 737 + 398.1535 1143322 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999755.txt b/Eawag/MSBNK-Eawag-EQ09999755.txt new file mode 100644 index 00000000000..4fe47a9b380 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999755.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ09999755 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-600 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.856 min +MS$FOCUSED_ION: BASE_PEAK 567.1859 +MS$FOCUSED_ION: PRECURSOR_M/Z 567.1858 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-df0b419bddd1bbf17793 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.28 + 65.0398 C5H5- 1 65.0397 1.8 + 77.0399 C6H5- 1 77.0397 2.93 + 95.0507 C6H7O- 1 95.0502 4.9 + 105.0347 C7H5O- 1 105.0346 0.99 + 105.071 C8H9- 1 105.071 0.4 + 107.05 C7H7O- 1 107.0502 -2.23 + 119.0507 C8H7O- 1 119.0502 4 + 121.0294 C7H5O2- 1 121.0295 -0.65 + 123.0452 C7H7O2- 1 123.0452 0.56 + 133.0294 C8H5O2- 1 133.0295 -0.42 + 147.0451 C9H7O2- 1 147.0452 -0.51 + 149.0609 C9H9O2- 1 149.0608 0.77 + 161.0249 C9H5O3- 2 161.0244 2.81 + 366.162 C26H22O2- 2 366.1625 -1.41 + 398.1532 C23H23FO5- 2 398.1535 -0.7 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 63.9625 512093.4 42 + 65.0398 395794.4 32 + 77.0399 172056.3 14 + 95.0507 278148.4 22 + 105.0347 226253.1 18 + 105.071 389833.4 32 + 107.05 233168.8 19 + 119.0507 635618.1 52 + 121.0294 175068.1 14 + 123.0452 1245403.8 102 + 133.0294 12111973 999 + 147.0451 4214715 347 + 149.0609 928946.8 76 + 161.0249 595666.4 49 + 366.162 1780477.4 146 + 398.1532 213662.6 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999756.txt b/Eawag/MSBNK-Eawag-EQ09999756.txt new file mode 100644 index 00000000000..650880fec9f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999756.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ09999756 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-600 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.856 min +MS$FOCUSED_ION: BASE_PEAK 567.1859 +MS$FOCUSED_ION: PRECURSOR_M/Z 567.1858 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-1900000000-8cc9f7ccb790462702c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9627 O2S- 1 63.9624 3.44 + 65.0399 C5H5- 1 65.0397 3.91 + 77.0399 C6H5- 1 77.0397 3.03 + 95.05 C6H7O- 1 95.0502 -2.48 + 105.0348 C7H5O- 1 105.0346 2.08 + 105.071 C8H9- 1 105.071 0.69 + 119.0502 C8H7O- 1 119.0502 -0.1 + 121.0299 C7H5O2- 1 121.0295 3.2 + 123.0451 C7H7O2- 1 123.0452 -0.37 + 133.0295 C8H5O2- 1 133.0295 -0.31 + 147.0451 C9H7O2- 1 147.0452 -0.31 + 149.0606 C9H9O2- 1 149.0608 -1.69 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 63.9627 532140.5 58 + 65.0399 262510.1 29 + 77.0399 481676.1 53 + 95.05 762837.2 84 + 105.0348 622844.6 68 + 105.071 301698.2 33 + 119.0502 1345278.5 148 + 121.0299 233693.9 25 + 123.0451 2066002.9 228 + 133.0295 9025312 999 + 147.0451 3265872.2 361 + 149.0606 199669.8 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999757.txt b/Eawag/MSBNK-Eawag-EQ09999757.txt new file mode 100644 index 00000000000..ca66982f46d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999757.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ09999757 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-600 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.856 min +MS$FOCUSED_ION: BASE_PEAK 567.1859 +MS$FOCUSED_ION: PRECURSOR_M/Z 567.1858 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01c1-4900000000-eea9fc81d2807fa3f17b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9626 O2S- 1 63.9624 2.3 + 65.0032 C4HO- 1 65.0033 -1 + 65.04 C5H5- 1 65.0397 4.26 + 77.0396 C6H5- 1 77.0397 -0.73 + 89.0399 C7H5- 1 89.0397 2.32 + 91.0558 C7H7- 1 91.0553 4.76 + 93.0348 C6H5O- 1 93.0346 2.17 + 95.05 C6H7O- 1 95.0502 -2.16 + 105.0345 C7H5O- 1 105.0346 -1.19 + 119.0502 C8H7O- 1 119.0502 -0.1 + 123.0451 C7H7O2- 1 123.0452 -0.31 + 133.0295 C8H5O2- 1 133.0295 -0.31 + 147.0454 C9H7O2- 1 147.0452 1.98 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 63.9626 360498.4 146 + 65.0032 352553.2 143 + 65.04 170877.5 69 + 77.0396 1186439.4 482 + 89.0399 247491.2 100 + 91.0558 181483.7 73 + 93.0348 210015.1 85 + 95.05 1300714.1 529 + 105.0345 759063.6 308 + 119.0502 2455823.2 999 + 123.0451 2110723.5 858 + 133.0295 2427704.5 987 + 147.0454 1092966 444 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999758.txt b/Eawag/MSBNK-Eawag-EQ09999758.txt new file mode 100644 index 00000000000..58e2389b4d2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999758.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ09999758 +RECORD_TITLE: BI-0340; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99997 +CH$NAME: BI-0340 +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-methoxypropylsulfonyl)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H33FO7S +CH$EXACT_MASS: 568.193102616 +CH$SMILES: COCCCS(=O)(=O)C1=CC(C)=C(C(C)=C1)C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C31H33FO7S/c1-18-13-22(40(35,36)12-4-11-37-3)14-19(2)30(18)24-7-9-26(32)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(33)34)17-38-28(23)16-21/h5-7,9,13-14,16,20,27H,4,8,10-12,15,17H2,1-3H3,(H,33,34)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:89809012 +CH$LINK: INCHIKEY PHYBFLAZLZLAGT-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-600 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.856 min +MS$FOCUSED_ION: BASE_PEAK 567.1859 +MS$FOCUSED_ION: PRECURSOR_M/Z 567.1858 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9700000000-eca3a383a7283ff9398a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.38 + 65.0033 C4HO- 1 65.0033 -0.42 + 65.0399 C5H5- 1 65.0397 3.56 + 77.0398 C6H5- 1 77.0397 1.94 + 91.0552 C7H7- 1 91.0553 -0.86 + 93.0349 C6H5O- 1 93.0346 3.32 + 95.0502 C6H7O- 1 95.0502 -0.56 + 105.0348 C7H5O- 1 105.0346 1.57 + 117.035 C8H5O- 1 117.0346 3.87 + 119.0503 C8H7O- 1 119.0502 0.67 + 123.0454 C7H7O2- 1 123.0452 1.98 + 133.0296 C8H5O2- 1 133.0295 1.07 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 63.9624 230818.6 199 + 65.0033 266780 230 + 65.0399 281131 242 + 77.0398 673341.8 581 + 91.0552 209059.9 180 + 93.0349 618264.8 534 + 95.0502 896465.8 774 + 105.0348 322181.7 278 + 117.035 427306.1 369 + 119.0503 1155979.9 999 + 123.0454 480970.5 415 + 133.0296 221360.5 191 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999801.txt b/Eawag/MSBNK-Eawag-EQ09999801.txt new file mode 100644 index 00000000000..6571773e21a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999801.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ09999801 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-587 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.668 min +MS$FOCUSED_ION: BASE_PEAK 555.2806 +MS$FOCUSED_ION: PRECURSOR_M/Z 555.2813 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000290000-af27a168af369e64a685 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0444 C5H6NO+ 1 96.0444 -0.26 + 348.1915 C18H26N3O4+ 2 348.1918 -0.93 + 392.1819 C19H26N3O6+ 2 392.1816 0.65 + 460.2441 C24H34N3O6+ 2 460.2442 -0.25 + 555.2812 C29H39N4O7+ 1 555.2813 -0.16 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 96.0444 13866009 19 + 348.1915 11043464 15 + 392.1819 34089808 47 + 460.2441 197670464 277 + 555.2812 710763456 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999802.txt b/Eawag/MSBNK-Eawag-EQ09999802.txt new file mode 100644 index 00000000000..33de73ed30e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999802.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ09999802 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-588 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.668 min +MS$FOCUSED_ION: BASE_PEAK 555.2806 +MS$FOCUSED_ION: PRECURSOR_M/Z 555.2813 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006w-2019000000-ffe53258026db05fe6b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0494 C4H6N+ 1 68.0495 -1.38 + 86.06 C4H8NO+ 1 86.06 -0.75 + 96.0443 C5H6NO+ 1 96.0444 -1.13 + 113.071 C5H9N2O+ 1 113.0709 0.51 + 114.0549 C5H8NO2+ 1 114.055 -0.24 + 136.1122 C9H14N+ 1 136.1121 0.88 + 138.1275 C9H16N+ 1 138.1277 -1.76 + 162.1273 C11H16N+ 1 162.1277 -2.52 + 163.0864 C9H11N2O+ 1 163.0866 -1.3 + 164.1429 C11H18N+ 1 164.1434 -3.11 + 167.0446 C7H7N2O3+ 1 167.0451 -3.11 + 190.1226 C12H16NO+ 1 190.1226 -0.13 + 207.149 C12H19N2O+ 1 207.1492 -1.13 + 208.1327 C12H18NO2+ 2 208.1332 -2.26 + 217.1338 C13H17N2O+ 1 217.1335 1.35 + 225.16 C12H21N2O2+ 1 225.1598 1.17 + 235.1438 C13H19N2O2+ 1 235.1441 -1.36 + 251.1392 C13H19N2O3+ 1 251.139 0.54 + 253.1538 C13H21N2O3+ 1 253.1547 -3.59 + 259.1795 C16H23N2O+ 1 259.1805 -3.63 + 276.2078 C16H26N3O+ 2 276.207 2.81 + 279.1343 C14H19N2O4+ 1 279.1339 1.2 + 284.1761 C17H22N3O+ 2 284.1757 1.31 + 285.1591 C17H21N2O2+ 1 285.1598 -2.24 + 302.1863 C17H24N3O2+ 2 302.1863 -0.15 + 303.1697 C17H23N2O3+ 1 303.1703 -1.88 + 307.129 C15H19N2O5+ 1 307.1288 0.63 + 320.1966 C17H26N3O3+ 2 320.1969 -0.69 + 330.1805 C18H24N3O3+ 1 330.1812 -2.31 + 346.1766 C18H24N3O4+ 2 346.1761 1.34 + 348.1916 C18H26N3O4+ 2 348.1918 -0.49 + 374.171 C19H24N3O5+ 2 374.171 -0.26 + 392.1814 C19H26N3O6+ 2 392.1816 -0.44 + 460.2442 C24H34N3O6+ 2 460.2442 0.08 + 555.2839 C29H39N4O7+ 1 555.2813 4.68 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 68.0494 24056050 120 + 86.06 38785524 193 + 96.0443 92126960 459 + 113.071 5680915 28 + 114.0549 3526424.8 17 + 136.1122 2049089.2 10 + 138.1275 3824069.5 19 + 162.1273 6961351 34 + 163.0864 3823103 19 + 164.1429 5973663.5 29 + 167.0446 1801429.1 8 + 190.1226 4357811 21 + 207.149 7029366 35 + 208.1327 2393252 11 + 217.1338 2930056.8 14 + 225.16 3268640.8 16 + 235.1438 15319433 76 + 251.1392 27845576 138 + 253.1538 2783523.8 13 + 259.1795 3811496.5 19 + 276.2078 3719639.2 18 + 279.1343 9631079 48 + 284.1761 8519310 42 + 285.1591 3358955.5 16 + 302.1863 15192722 75 + 303.1697 19603070 97 + 307.129 8671351 43 + 320.1966 84875136 423 + 330.1805 7626665 38 + 346.1766 13165222 65 + 348.1916 145526192 726 + 374.171 50201332 250 + 392.1814 200152992 999 + 460.2442 39369804 196 + 555.2839 3985339.8 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999803.txt b/Eawag/MSBNK-Eawag-EQ09999803.txt new file mode 100644 index 00000000000..0d833c42c56 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999803.txt @@ -0,0 +1,172 @@ +ACCESSION: MSBNK-Eawag-EQ09999803 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-588 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.668 min +MS$FOCUSED_ION: BASE_PEAK 555.2806 +MS$FOCUSED_ION: PRECURSOR_M/Z 555.2813 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kb-9621000000-918a7b51fc872deb92bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0543 C5H7+ 1 67.0542 0.89 + 68.0494 C4H6N+ 1 68.0495 -1.15 + 69.0698 C5H9+ 1 69.0699 -0.9 + 70.0649 C4H8N+ 1 70.0651 -3.18 + 79.054 C6H7+ 1 79.0542 -3.1 + 80.0493 C5H6N+ 1 80.0495 -2.32 + 81.07 C6H9+ 1 81.0699 1.95 + 82.0651 C5H8N+ 1 82.0651 0.15 + 84.0806 C5H10N+ 1 84.0808 -1.77 + 86.0599 C4H8NO+ 1 86.06 -1.37 + 91.0543 C7H7+ 1 91.0542 0.42 + 93.0697 C7H9+ 1 93.0699 -1.92 + 95.0857 C7H11+ 1 95.0855 1.61 + 96.0443 C5H6NO+ 1 96.0444 -0.97 + 96.0804 C6H10N+ 1 96.0808 -3.68 + 98.06 C5H8NO+ 1 98.06 -0.53 + 105.0697 C8H9+ 1 105.0699 -1.52 + 106.0649 C7H8N+ 1 106.0651 -2.11 + 110.0963 C7H12N+ 1 110.0964 -1.08 + 113.0706 C5H9N2O+ 1 113.0709 -2.87 + 114.055 C5H8NO2+ 1 114.055 0.56 + 119.0851 C9H11+ 1 119.0855 -3.49 + 121.1011 C9H13+ 1 121.1012 -0.76 + 122.0602 C7H8NO+ 1 122.06 1.48 + 122.0964 C8H12N+ 1 122.0964 -0.4 + 124.1121 C8H14N+ 1 124.1121 0.36 + 133.1012 C10H13+ 1 133.1012 -0.18 + 134.0962 C9H12N+ 1 134.0964 -1.4 + 135.1168 C10H15+ 1 135.1168 -0.16 + 136.1122 C9H14N+ 1 136.1121 0.77 + 138.128 C9H16N+ 1 138.1277 1.66 + 145.1009 C11H13+ 1 145.1012 -1.84 + 147.1169 C11H15+ 1 147.1168 0.4 + 148.0756 C9H10NO+ 1 148.0757 -0.64 + 160.1119 C11H14N+ 1 160.1121 -0.96 + 162.1277 C11H16N+ 1 162.1277 -0.45 + 163.0864 C9H11N2O+ 1 163.0866 -1.4 + 164.1072 C10H14NO+ 1 164.107 1.49 + 164.143 C11H18N+ 1 164.1434 -2 + 167.0457 C7H7N2O3+ 1 167.0451 3.74 + 172.112 C12H14N+ 1 172.1121 -0.19 + 173.0963 C12H13O+ 1 173.0961 1 + 179.1542 C11H19N2+ 1 179.1543 -0.49 + 181.1702 C11H21N2+ 1 181.1699 1.31 + 189.1381 C12H17N2+ 1 189.1386 -2.6 + 190.1225 C12H16NO+ 1 190.1226 -0.93 + 207.1492 C12H19N2O+ 1 207.1492 0.12 + 208.1333 C12H18NO2+ 1 208.1332 0.53 + 217.1333 C13H17N2O+ 1 217.1335 -1.32 + 225.1602 C12H21N2O2+ 1 225.1598 1.91 + 231.1852 C15H23N2+ 1 231.1856 -1.78 + 235.1433 C13H19N2O2+ 1 235.1441 -3.37 + 251.1389 C13H19N2O3+ 1 251.139 -0.43 + 253.1549 C13H21N2O3+ 1 253.1547 0.81 + 275.1741 C16H23N2O2+ 1 275.1754 -4.66 + 279.1342 C14H19N2O4+ 1 279.1339 1.09 + 284.1762 C17H22N3O+ 2 284.1757 1.53 + 285.1605 C17H21N2O2+ 1 285.1598 2.68 + 302.1864 C17H24N3O2+ 2 302.1863 0.25 + 303.1693 C17H23N2O3+ 1 303.1703 -3.29 + 320.1957 C17H26N3O3+ 2 320.1969 -3.64 + 346.1761 C18H24N3O4+ 2 346.1761 -0.16 + 348.1911 C18H26N3O4+ 1 348.1918 -1.89 + 374.1711 C19H24N3O5+ 2 374.171 0.07 + 392.1805 C19H26N3O6+ 1 392.1816 -2.78 +PK$NUM_PEAK: 65 +PK$PEAK: m/z int. rel.int. + 67.0543 4023128.2 32 + 68.0494 104208664 850 + 69.0698 4161821.5 33 + 70.0649 10052406 82 + 79.054 3262697.8 26 + 80.0493 2826892.2 23 + 81.07 3043745.5 24 + 82.0651 4721606 38 + 84.0806 1656841 13 + 86.0599 46831216 382 + 91.0543 4164802.2 33 + 93.0697 4072218.2 33 + 95.0857 1537093.8 12 + 96.0443 122458120 999 + 96.0804 7558629 61 + 98.06 3579380.2 29 + 105.0697 3079942.5 25 + 106.0649 1376395.4 11 + 110.0963 9755339 79 + 113.0706 9736584 79 + 114.055 10277282 83 + 119.0851 5793813 47 + 121.1011 6851821 55 + 122.0602 2675967.8 21 + 122.0964 4032758 32 + 124.1121 3317376.8 27 + 133.1012 3331092 27 + 134.0962 2990736.8 24 + 135.1168 3466051 28 + 136.1122 19930322 162 + 138.128 12485785 101 + 145.1009 13462644 109 + 147.1169 4361013 35 + 148.0756 2176438.5 17 + 160.1119 3087712.8 25 + 162.1277 35131444 286 + 163.0864 10042512 81 + 164.1072 3646363.5 29 + 164.143 14998480 122 + 167.0457 1191886.2 9 + 172.112 5237279.5 42 + 173.0963 4491867.5 36 + 179.1542 17859734 145 + 181.1702 2360016.8 19 + 189.1381 6078775 49 + 190.1225 20894120 170 + 207.1492 12616391 102 + 208.1333 6459495.5 52 + 217.1333 5921238.5 48 + 225.1602 2780182.8 22 + 231.1852 2591292 21 + 235.1433 11295194 92 + 251.1389 47813544 390 + 253.1549 2094550.6 17 + 275.1741 1812291.6 14 + 279.1342 3573051.8 29 + 284.1762 3473243.8 28 + 285.1605 3990019.8 32 + 302.1864 8358194.5 68 + 303.1693 10832667 88 + 320.1957 17353432 141 + 346.1761 4538066 37 + 348.1911 15539977 126 + 374.1711 4100807.8 33 + 392.1805 3526974.2 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999804.txt b/Eawag/MSBNK-Eawag-EQ09999804.txt new file mode 100644 index 00000000000..fc59d6dabff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999804.txt @@ -0,0 +1,162 @@ +ACCESSION: MSBNK-Eawag-EQ09999804 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-588 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.668 min +MS$FOCUSED_ION: BASE_PEAK 555.2806 +MS$FOCUSED_ION: PRECURSOR_M/Z 555.2813 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kb-9400000000-5d8abb3921ba94d5f8cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 -0.93 + 68.0494 C4H6N+ 1 68.0495 -1.15 + 69.0696 C5H9+ 1 69.0699 -3.77 + 70.0651 C4H8N+ 1 70.0651 -1.01 + 79.0542 C6H7+ 1 79.0542 -0.11 + 80.0493 C5H6N+ 1 80.0495 -2.41 + 81.0698 C6H9+ 1 81.0699 -1.43 + 82.065 C5H8N+ 1 82.0651 -1.62 + 84.0807 C5H10N+ 1 84.0808 -1.32 + 86.0599 C4H8NO+ 1 86.06 -1.28 + 91.054 C7H7+ 1 91.0542 -2.01 + 93.0698 C7H9+ 1 93.0699 -0.6 + 94.0652 C6H8N+ 1 94.0651 0.26 + 95.0603 C5H7N2+ 1 95.0604 -1.06 + 95.0853 C7H11+ 1 95.0855 -2 + 96.0443 C5H6NO+ 1 96.0444 -1.05 + 96.0805 C6H10N+ 1 96.0808 -2.65 + 98.0598 C5H8NO+ 1 98.06 -2.16 + 105.0696 C8H9+ 1 105.0699 -2.39 + 106.0649 C7H8N+ 1 106.0651 -1.75 + 107.0488 C7H7O+ 1 107.0491 -2.74 + 107.0852 C8H11+ 1 107.0855 -3.1 + 108.0444 C6H6NO+ 1 108.0444 0.29 + 108.0809 C7H10N+ 1 108.0808 1.13 + 110.0601 C6H8NO+ 1 110.06 0.24 + 110.096 C7H12N+ 1 110.0964 -3.44 + 113.0709 C5H9N2O+ 1 113.0709 -0.24 + 114.0547 C5H8NO2+ 1 114.055 -2.31 + 117.07 C9H9+ 1 117.0699 1.05 + 118.0646 C8H8N+ 1 118.0651 -4.16 + 119.0856 C9H11+ 1 119.0855 0.22 + 120.081 C8H10N+ 1 120.0808 1.59 + 121.101 C9H13+ 1 121.1012 -1.26 + 122.0596 C7H8NO+ 1 122.06 -3.21 + 122.096 C8H12N+ 1 122.0964 -3.28 + 130.065 C9H8N+ 1 130.0651 -0.78 + 131.0851 C10H11+ 1 131.0855 -3.23 + 132.0442 C8H6NO+ 1 132.0444 -1.61 + 133.1013 C10H13+ 1 133.1012 0.97 + 134.0962 C9H12N+ 1 134.0964 -1.74 + 135.1162 C10H15+ 1 135.1168 -4.9 + 136.1118 C9H14N+ 1 136.1121 -1.81 + 138.1277 C9H16N+ 1 138.1277 -0.55 + 143.0857 C11H11+ 1 143.0855 0.99 + 145.101 C11H13+ 1 145.1012 -0.89 + 147.1168 C11H15+ 1 147.1168 -0.22 + 148.0758 C9H10NO+ 1 148.0757 1.01 + 160.1122 C11H14N+ 1 160.1121 0.56 + 162.1277 C11H16N+ 1 162.1277 -0.45 + 163.0865 C9H11N2O+ 1 163.0866 -0.37 + 164.1064 C10H14NO+ 2 164.107 -3.53 + 164.1433 C11H18N+ 1 164.1434 -0.51 + 172.1119 C12H14N+ 1 172.1121 -0.9 + 173.0957 C12H13O+ 1 173.0961 -2.44 + 179.1542 C11H19N2+ 1 179.1543 -0.24 + 180.138 C11H18NO+ 1 180.1383 -1.38 + 189.1384 C12H17N2+ 1 189.1386 -1.39 + 190.1231 C12H16NO+ 1 190.1226 2.28 + 212.1435 C15H18N+ 1 212.1434 0.48 + 251.1389 C13H19N2O3+ 1 251.139 -0.49 +PK$NUM_PEAK: 60 +PK$PEAK: m/z int. rel.int. + 67.0542 6692016.5 49 + 68.0494 133742712 999 + 69.0696 3036638.5 22 + 70.0651 10151567 75 + 79.0542 9215423 68 + 80.0493 7984739 59 + 81.0698 6154477.5 45 + 82.065 8285230 61 + 84.0807 2362762.5 17 + 86.0599 33602864 250 + 91.054 12457885 93 + 93.0698 9874442 73 + 94.0652 4604980.5 34 + 95.0603 1748215.6 13 + 95.0853 3720213 27 + 96.0443 121654760 908 + 96.0805 12490176 93 + 98.0598 2202868 16 + 105.0696 5271826 39 + 106.0649 4399054.5 32 + 107.0488 2403637 17 + 107.0852 2518309.5 18 + 108.0444 1725732.8 12 + 108.0809 3379648.2 25 + 110.0601 1944059.2 14 + 110.096 11765258 87 + 113.0709 4933551.5 36 + 114.0547 5173017 38 + 117.07 5078797.5 37 + 118.0646 1232651.8 9 + 119.0856 7592466 56 + 120.081 1975712.1 14 + 121.101 3774468.8 28 + 122.0596 5467277 40 + 122.096 3966273 29 + 130.065 1293780.8 9 + 131.0851 1909191.2 14 + 132.0442 1181983 8 + 133.1013 3352409 25 + 134.0962 4344830 32 + 135.1162 2337890.8 17 + 136.1118 22795420 170 + 138.1277 6745611.5 50 + 143.0857 1418298.5 10 + 145.101 15107951 112 + 147.1168 2167855.2 16 + 148.0758 1698608.2 12 + 160.1122 5506903.5 41 + 162.1277 30962892 231 + 163.0865 3815250 28 + 164.1064 2795283.5 20 + 164.1433 5891686 44 + 172.1119 4144908.5 30 + 173.0957 1559846.2 11 + 179.1542 9863519 73 + 180.138 2560735.5 19 + 189.1384 1942365.9 14 + 190.1231 7001035.5 52 + 212.1435 1708980.8 12 + 251.1389 13684369 102 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999805.txt b/Eawag/MSBNK-Eawag-EQ09999805.txt new file mode 100644 index 00000000000..25cc6fd2797 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999805.txt @@ -0,0 +1,140 @@ +ACCESSION: MSBNK-Eawag-EQ09999805 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-588 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.668 min +MS$FOCUSED_ION: BASE_PEAK 555.2806 +MS$FOCUSED_ION: PRECURSOR_M/Z 555.2813 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-9200000000-6467346bacc9695badf5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.85 + 67.0542 C5H7+ 1 67.0542 -0.7 + 68.0494 C4H6N+ 1 68.0495 -1.38 + 69.0698 C5H9+ 1 69.0699 -1.12 + 70.0651 C4H8N+ 1 70.0651 -0.9 + 77.0385 C6H5+ 1 77.0386 -1.1 + 79.0541 C6H7+ 1 79.0542 -1.08 + 80.0494 C5H6N+ 1 80.0495 -1.56 + 81.0697 C6H9+ 1 81.0699 -2.19 + 82.0649 C5H8N+ 1 82.0651 -2.64 + 84.0804 C5H10N+ 1 84.0808 -4.4 + 86.0599 C4H8NO+ 1 86.06 -1.28 + 91.0541 C7H7+ 1 91.0542 -1.67 + 93.0576 C6H7N+ 1 93.0573 3.2 + 93.0697 C7H9+ 1 93.0699 -1.92 + 94.0651 C6H8N+ 1 94.0651 -0.47 + 95.0854 C7H11+ 1 95.0855 -1.84 + 96.0443 C5H6NO+ 1 96.0444 -1.37 + 96.0805 C6H10N+ 1 96.0808 -3.21 + 98.06 C5H8NO+ 1 98.06 -0.84 + 105.0697 C8H9+ 1 105.0699 -1.3 + 106.0651 C7H8N+ 1 106.0651 -0.46 + 107.0488 C7H7O+ 1 107.0491 -2.81 + 108.0808 C7H10N+ 1 108.0808 -0.21 + 110.0963 C7H12N+ 1 110.0964 -1.36 + 114.0552 C5H8NO2+ 1 114.055 1.84 + 117.0699 C9H9+ 1 117.0699 0.33 + 118.065 C8H8N+ 1 118.0651 -1.25 + 119.0851 C9H11+ 1 119.0855 -3.81 + 120.0807 C8H10N+ 1 120.0808 -0.82 + 121.1015 C9H13+ 1 121.1012 2.64 + 122.06 C7H8NO+ 1 122.06 -0.71 + 122.0964 C8H12N+ 1 122.0964 -0.34 + 129.0698 C10H9+ 1 129.0699 -0.93 + 130.0771 C10H10+ 1 130.0777 -4.55 + 131.0861 C10H11+ 1 131.0855 4.34 + 132.0808 C9H10N+ 1 132.0808 -0.05 + 133.1008 C10H13+ 1 133.1012 -2.82 + 134.0966 C9H12N+ 1 134.0964 0.99 + 136.1119 C9H14N+ 1 136.1121 -1.25 + 138.1273 C9H16N+ 1 138.1277 -3.2 + 143.0855 C11H11+ 1 143.0855 -0.08 + 145.1011 C11H13+ 1 145.1012 -0.68 + 160.1118 C11H14N+ 1 160.1121 -1.63 + 162.1278 C11H16N+ 1 162.1277 0.68 + 164.1435 C11H18N+ 1 164.1434 0.6 + 172.1119 C12H14N+ 1 172.1121 -1.08 + 179.155 C11H19N2+ 1 179.1543 3.85 + 180.1385 C11H18NO+ 1 180.1383 1.42 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 65.0384 1536550.5 10 + 67.0542 8931408 58 + 68.0494 151881056 999 + 69.0698 7499332.5 49 + 70.0651 10060636 66 + 77.0385 1310376.9 8 + 79.0541 16957998 111 + 80.0494 9921609 65 + 81.0697 6804045 44 + 82.0649 10041604 66 + 84.0804 2503445.8 16 + 86.0599 23127242 152 + 91.0541 19881712 130 + 93.0576 1179485.5 7 + 93.0697 11296723 74 + 94.0651 8277470.5 54 + 95.0854 3701449 24 + 96.0443 109174976 718 + 96.0805 9644228 63 + 98.06 3759496.2 24 + 105.0697 7174064 47 + 106.0651 5666702 37 + 107.0488 2720996.8 17 + 108.0808 3883470.2 25 + 110.0963 5711898.5 37 + 114.0552 2676935.8 17 + 117.0699 7622316.5 50 + 118.065 1894259.1 12 + 119.0851 6883528.5 45 + 120.0807 2999415.5 19 + 121.1015 1444295.1 9 + 122.06 4241035 27 + 122.0964 3308992.2 21 + 129.0698 1590142.8 10 + 130.0771 1077145.9 7 + 131.0861 2606957 17 + 132.0808 2591239.8 17 + 133.1008 1715360.2 11 + 134.0966 4613548.5 30 + 136.1119 16423408 108 + 138.1273 1656189.8 10 + 143.0855 1377517.5 9 + 145.1011 10176664 66 + 160.1118 3043605 20 + 162.1278 13396944 88 + 164.1435 1557595.4 10 + 172.1119 1878840.9 12 + 179.155 1813210.5 11 + 180.1385 1887882.1 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999806.txt b/Eawag/MSBNK-Eawag-EQ09999806.txt new file mode 100644 index 00000000000..f329558b9fd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999806.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ09999806 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-588 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.668 min +MS$FOCUSED_ION: BASE_PEAK 555.2806 +MS$FOCUSED_ION: PRECURSOR_M/Z 555.2813 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-9100000000-feb0f72f81db4736f103 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.56 + 67.0415 C4H5N+ 1 67.0417 -1.69 + 67.0541 C5H7+ 1 67.0542 -1.5 + 68.0494 C4H6N+ 1 68.0495 -0.82 + 69.0698 C5H9+ 1 69.0699 -1.34 + 70.0651 C4H8N+ 1 70.0651 -0.9 + 77.0384 C6H5+ 1 77.0386 -1.79 + 79.0541 C6H7+ 1 79.0542 -1.17 + 80.0495 C5H6N+ 1 80.0495 0.73 + 81.0572 C5H7N+ 1 81.0573 -1.12 + 81.0698 C6H9+ 1 81.0699 -1.25 + 82.065 C5H8N+ 1 82.0651 -1.81 + 84.0805 C5H10N+ 1 84.0808 -3.77 + 86.0599 C4H8NO+ 1 86.06 -1.37 + 91.0541 C7H7+ 1 91.0542 -1.59 + 93.0574 C6H7N+ 1 93.0573 1.48 + 93.0697 C7H9+ 1 93.0699 -1.42 + 94.0649 C6H8N+ 1 94.0651 -1.93 + 95.0491 C6H7O+ 1 95.0491 0.02 + 95.0854 C7H11+ 1 95.0855 -1.2 + 96.0443 C5H6NO+ 1 96.0444 -0.81 + 103.0543 C8H7+ 1 103.0542 1.16 + 105.0446 C6H5N2+ 1 105.0447 -1.25 + 105.0699 C8H9+ 1 105.0699 -0.07 + 106.065 C7H8N+ 1 106.0651 -1.03 + 108.0809 C7H10N+ 1 108.0808 1.27 + 110.0962 C7H12N+ 1 110.0964 -1.77 + 115.0543 C9H7+ 1 115.0542 0.91 + 117.0697 C9H9+ 1 117.0699 -1.1 + 119.0853 C9H11+ 1 119.0855 -2.02 + 120.0806 C8H10N+ 1 120.0808 -1.58 + 122.0595 C7H8NO+ 1 122.06 -4.02 + 122.0964 C8H12N+ 1 122.0964 -0.09 + 130.0655 C9H8N+ 1 130.0651 2.86 + 130.0775 C10H10+ 1 130.0777 -1.74 + 134.0964 C9H12N+ 1 134.0964 -0.04 + 136.1117 C9H14N+ 1 136.1121 -2.48 + 145.1015 C11H13+ 1 145.1012 2.37 + 162.1278 C11H16N+ 1 162.1277 0.21 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 65.0386 2267218.2 14 + 67.0415 2219187 13 + 67.0541 11662779 72 + 68.0494 160816112 999 + 69.0698 3666429.2 22 + 70.0651 11895087 73 + 77.0384 4458937.5 27 + 79.0541 19035904 118 + 80.0495 11300912 70 + 81.0572 2410923 14 + 81.0698 6608189 41 + 82.065 10831768 67 + 84.0805 1578074 9 + 86.0599 11735868 72 + 91.0541 28136754 174 + 93.0574 1892631.8 11 + 93.0697 9578381 59 + 94.0649 9494357 58 + 95.0491 3642623 22 + 95.0854 2119991.5 13 + 96.0443 126678968 786 + 103.0543 2686803.2 16 + 105.0446 1483998.4 9 + 105.0699 9567460 59 + 106.065 6097412 37 + 108.0809 6887275 42 + 110.0962 1731577.1 10 + 115.0543 2418959.8 15 + 117.0697 8433211 52 + 119.0853 4312631.5 26 + 120.0806 3975281.5 24 + 122.0595 1371638.5 8 + 122.0964 1690693.6 10 + 130.0655 2119955.2 13 + 130.0775 2700375.8 16 + 134.0964 4821399.5 29 + 136.1117 6611284 41 + 145.1015 2847903 17 + 162.1278 3587247 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999807.txt b/Eawag/MSBNK-Eawag-EQ09999807.txt new file mode 100644 index 00000000000..999e34bb90f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999807.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ09999807 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-588 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.668 min +MS$FOCUSED_ION: BASE_PEAK 555.2806 +MS$FOCUSED_ION: PRECURSOR_M/Z 555.2813 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-9000000000-78da9e1d1cd121c00d1d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.27 + 67.0417 C4H5N+ 1 67.0417 0.7 + 67.0541 C5H7+ 1 67.0542 -1.96 + 68.0494 C4H6N+ 1 68.0495 -0.82 + 69.0333 C4H5O+ 1 69.0335 -2.33 + 69.0698 C5H9+ 1 69.0699 -1.34 + 70.0651 C4H8N+ 1 70.0651 -0.35 + 77.0386 C6H5+ 1 77.0386 -0.31 + 78.0338 C5H4N+ 1 78.0338 -0.61 + 79.0542 C6H7+ 1 79.0542 -0.21 + 80.0495 C5H6N+ 1 80.0495 -0.32 + 81.0571 C5H7N+ 1 81.0573 -2.44 + 81.0699 C6H9+ 1 81.0699 -0.02 + 82.065 C5H8N+ 1 82.0651 -1.43 + 86.0599 C4H8NO+ 1 86.06 -1.19 + 91.0542 C7H7+ 1 91.0542 -0.67 + 93.0572 C6H7N+ 1 93.0573 -1.39 + 93.0698 C7H9+ 1 93.0699 -0.77 + 94.0652 C6H8N+ 1 94.0651 0.59 + 95.0492 C6H7O+ 1 95.0491 0.98 + 96.0443 C5H6NO+ 1 96.0444 -0.81 + 103.0543 C8H7+ 1 103.0542 0.64 + 105.0444 C6H5N2+ 1 105.0447 -3.28 + 105.0695 C8H9+ 1 105.0699 -3.34 + 106.0651 C7H8N+ 1 106.0651 -0.03 + 108.0806 C7H10N+ 1 108.0808 -1.55 + 115.0539 C9H7+ 1 115.0542 -2.4 + 117.0575 C8H7N+ 1 117.0573 1.66 + 117.0694 C9H9+ 1 117.0699 -3.84 + 118.0647 C8H8N+ 1 118.0651 -3.96 + 128.0618 C10H8+ 1 128.0621 -1.91 + 129.0695 C10H9+ 1 129.0699 -3.18 + 130.0654 C9H8N+ 1 130.0651 2.15 + 132.0802 C9H10N+ 1 132.0808 -4.33 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 65.0386 7396346 50 + 67.0417 4734567.5 32 + 67.0541 10913083 73 + 68.0494 147460624 999 + 69.0333 2403874.2 16 + 69.0698 2917823.2 19 + 70.0651 6204589.5 42 + 77.0386 11368815 77 + 78.0338 3419425.5 23 + 79.0542 16772848 113 + 80.0495 10514396 71 + 81.0571 3680122.8 24 + 81.0699 4585783 31 + 82.065 7180438.5 48 + 86.0599 4678340 31 + 91.0542 26423554 179 + 93.0572 3698778.8 25 + 93.0698 3833661.2 25 + 94.0652 9089171 61 + 95.0492 9422319 63 + 96.0443 102157648 692 + 103.0543 4013182.5 27 + 105.0444 2554792.8 17 + 105.0695 4937447 33 + 106.0651 4866779 32 + 108.0806 4592584.5 31 + 115.0539 6145454.5 41 + 117.0575 2081984.1 14 + 117.0694 3589166.8 24 + 118.0647 1941224.2 13 + 128.0618 1953376.6 13 + 129.0695 1875820.1 12 + 130.0654 2513764.5 17 + 132.0802 1109948.6 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999808.txt b/Eawag/MSBNK-Eawag-EQ09999808.txt new file mode 100644 index 00000000000..58823218165 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999808.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ09999808 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-588 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.668 min +MS$FOCUSED_ION: BASE_PEAK 555.2806 +MS$FOCUSED_ION: PRECURSOR_M/Z 555.2813 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-9000000000-2169a04a89df9c3a1443 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.38 + 67.0416 C4H5N+ 1 67.0417 -0.09 + 67.0541 C5H7+ 1 67.0542 -1.73 + 68.0494 C4H6N+ 1 68.0495 -0.59 + 69.0334 C4H5O+ 1 69.0335 -1.88 + 70.0651 C4H8N+ 1 70.0651 -1.01 + 77.0386 C6H5+ 1 77.0386 0.48 + 78.0337 C5H4N+ 1 78.0338 -1.59 + 79.0541 C6H7+ 1 79.0542 -1.27 + 80.0495 C5H6N+ 1 80.0495 0.25 + 82.065 C5H8N+ 1 82.0651 -1.9 + 91.0542 C7H7+ 1 91.0542 -0.83 + 93.0573 C6H7N+ 1 93.0573 -0.08 + 94.0653 C6H8N+ 1 94.0651 1.97 + 95.0491 C6H7O+ 1 95.0491 -0.47 + 96.0443 C5H6NO+ 1 96.0444 -0.73 + 103.0542 C8H7+ 1 103.0542 -0.25 + 105.0447 C6H5N2+ 1 105.0447 -0.31 + 106.065 C7H8N+ 1 106.0651 -1.32 + 108.0809 C7H10N+ 1 108.0808 0.71 + 115.0543 C9H7+ 1 115.0542 0.58 + 117.0573 C8H7N+ 1 117.0573 0.29 + 128.0619 C10H8+ 1 128.0621 -0.95 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 65.0386 10050544 99 + 67.0416 4682296.5 46 + 67.0541 7034472.5 69 + 68.0494 100869256 999 + 69.0334 2509900 24 + 70.0651 3062648 30 + 77.0386 13086815 129 + 78.0337 6176619.5 61 + 79.0541 9416825 93 + 80.0495 10958756 108 + 82.065 3080215.5 30 + 91.0542 21522876 213 + 93.0573 2925609.8 28 + 94.0653 4331711 42 + 95.0491 9953236 98 + 96.0443 53775952 532 + 103.0542 1218058.6 12 + 105.0447 2858638.5 28 + 106.065 2756381.5 27 + 108.0809 1331788.6 13 + 115.0543 4898279.5 48 + 117.0573 1526255 15 + 128.0619 2641134.5 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999809.txt b/Eawag/MSBNK-Eawag-EQ09999809.txt new file mode 100644 index 00000000000..a529b668672 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999809.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ09999809 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-588 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.668 min +MS$FOCUSED_ION: BASE_PEAK 555.2806 +MS$FOCUSED_ION: PRECURSOR_M/Z 555.2813 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-018d24b9dbc1f20b8cde +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.15 + 67.0416 C4H5N+ 1 67.0417 -1.46 + 67.0543 C5H7+ 1 67.0542 0.43 + 68.0494 C4H6N+ 1 68.0495 -0.93 + 69.0336 C4H5O+ 1 69.0335 0.99 + 77.0385 C6H5+ 1 77.0386 -0.51 + 78.0338 C5H4N+ 1 78.0338 -0.32 + 78.0464 C6H6+ 1 78.0464 -0.55 + 79.0542 C6H7+ 1 79.0542 -0.79 + 80.0496 C5H6N+ 1 80.0495 1.78 + 91.0542 C7H7+ 1 91.0542 -0.83 + 93.0572 C6H7N+ 1 93.0573 -1.23 + 94.0651 C6H8N+ 1 94.0651 -0.06 + 95.0491 C6H7O+ 1 95.0491 -0.87 + 96.0443 C5H6NO+ 1 96.0444 -1.13 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 106.0652 C7H8N+ 1 106.0651 1.05 + 115.054 C9H7+ 1 115.0542 -1.87 + 117.0573 C8H7N+ 1 117.0573 -0.36 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 65.0386 9549750 154 + 67.0416 4753731 76 + 67.0543 3225992.8 52 + 68.0494 61792380 999 + 69.0336 1624029.9 26 + 77.0385 7672925 124 + 78.0338 5379533 86 + 78.0464 1595774.2 25 + 79.0542 3115891 50 + 80.0496 6291471 101 + 91.0542 10266961 165 + 93.0572 2093361.6 33 + 94.0651 2893747.8 46 + 95.0491 10591440 171 + 96.0443 19660330 317 + 105.0448 2980726.8 48 + 106.0652 1498966.6 24 + 115.054 3916764.2 63 + 117.0573 1991661 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999851.txt b/Eawag/MSBNK-Eawag-EQ09999851.txt new file mode 100644 index 00000000000..e7c486575c4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999851.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ09999851 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-585 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.679 min +MS$FOCUSED_ION: BASE_PEAK 553.2664 +MS$FOCUSED_ION: PRECURSOR_M/Z 553.2668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0000190000-382e306698dbb8899047 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.0297 C5H4NO- 1 94.0298 -1.93 + 328.1672 C18H22N3O3- 2 328.1667 1.51 + 372.1568 C19H22N3O5- 2 372.1565 0.9 + 423.2017 C23H27N4O4- 2 423.2038 -4.84 + 458.2293 C24H32N3O6- 2 458.2297 -0.7 + 467.1935 C24H27N4O6- 2 467.1936 -0.2 + 553.2665 C29H37N4O7- 1 553.2668 -0.54 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 94.0297 1422233.9 8 + 328.1672 410318.2 2 + 372.1568 1572170.8 9 + 423.2017 800252.6 4 + 458.2293 3859308.8 22 + 467.1935 20217748 120 + 553.2665 167900688 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999852.txt b/Eawag/MSBNK-Eawag-EQ09999852.txt new file mode 100644 index 00000000000..e651c741ea5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999852.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ09999852 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-586 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.679 min +MS$FOCUSED_ION: BASE_PEAK 553.2664 +MS$FOCUSED_ION: PRECURSOR_M/Z 553.2668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9004400000-08cab525f245ce277e0f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.0297 C5H4NO- 1 94.0298 -1.2 + 257.1662 C16H21N2O- 1 257.1659 1.08 + 285.1604 C17H21N2O2- 1 285.1609 -1.69 + 300.1712 C17H22N3O2- 1 300.1718 -1.76 + 328.1664 C18H22N3O3- 2 328.1667 -0.81 + 372.1562 C19H22N3O5- 2 372.1565 -0.74 + 423.2033 C23H27N4O4- 2 423.2038 -1.16 + 458.23 C24H32N3O6- 2 458.2297 0.7 + 467.1935 C24H27N4O6- 2 467.1936 -0.13 + 553.2657 C29H37N4O7- 1 553.2668 -1.97 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 94.0297 51919864 999 + 257.1662 335558.2 6 + 285.1604 3138236 60 + 300.1712 1464045.4 28 + 328.1664 8891486 171 + 372.1562 14841427 285 + 423.2033 2958938 56 + 458.23 2438215.8 46 + 467.1935 18175080 349 + 553.2657 3378401.8 65 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999853.txt b/Eawag/MSBNK-Eawag-EQ09999853.txt new file mode 100644 index 00000000000..898bb50bdd3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999853.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ09999853 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-586 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.679 min +MS$FOCUSED_ION: BASE_PEAK 553.2664 +MS$FOCUSED_ION: PRECURSOR_M/Z 553.2668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-d0cd4015c944beb6dff4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0347 C4H4N- 1 66.0349 -3.46 + 94.0297 C5H4NO- 1 94.0298 -1.53 + 96.0452 C5H6NO- 1 96.0455 -2.49 + 150.0428 C7H6N2O2- 1 150.0435 -4.27 + 233.1293 C13H17N2O2- 1 233.1296 -0.98 + 257.1657 C16H21N2O- 1 257.1659 -0.82 + 275.1394 C15H19N2O3- 1 275.1401 -2.62 + 285.1599 C17H21N2O2- 1 285.1609 -3.51 + 300.1724 C17H22N3O2- 2 300.1718 2.31 + 328.1662 C18H22N3O3- 1 328.1667 -1.28 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 66.0347 341534.5 4 + 94.0297 71712152 999 + 96.0452 431709.9 6 + 150.0428 372334.8 5 + 233.1293 1041886.4 14 + 257.1657 330465.8 4 + 275.1394 242366.4 3 + 285.1599 1428193.5 19 + 300.1724 903081.3 12 + 328.1662 1604620.4 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999854.txt b/Eawag/MSBNK-Eawag-EQ09999854.txt new file mode 100644 index 00000000000..aa7eddb2dcd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999854.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ09999854 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-586 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.679 min +MS$FOCUSED_ION: BASE_PEAK 553.2664 +MS$FOCUSED_ION: PRECURSOR_M/Z 553.2668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-f70a3a0ee48d6570dccc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0348 C4H4N- 1 66.0349 -1.38 + 94.0297 C5H4NO- 1 94.0298 -1.44 + 150.0433 C7H6N2O2- 1 150.0435 -1.11 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 66.0348 533175.1 6 + 94.0297 81908616 999 + 150.0433 398919.2 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999855.txt b/Eawag/MSBNK-Eawag-EQ09999855.txt new file mode 100644 index 00000000000..7cacc8da21c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999855.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ09999855 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-586 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.679 min +MS$FOCUSED_ION: BASE_PEAK 553.2664 +MS$FOCUSED_ION: PRECURSOR_M/Z 553.2668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-690baa27a413e1bc55f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0348 C4H4N- 1 66.0349 -1.72 + 94.0297 C5H4NO- 1 94.0298 -1.53 + 150.0436 C7H6N2O2- 1 150.0435 0.62 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 66.0348 782121.2 10 + 94.0297 76377240 999 + 150.0436 311271.3 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999856.txt b/Eawag/MSBNK-Eawag-EQ09999856.txt new file mode 100644 index 00000000000..17c9dec49ac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999856.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ09999856 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-586 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.679 min +MS$FOCUSED_ION: BASE_PEAK 553.2664 +MS$FOCUSED_ION: PRECURSOR_M/Z 553.2668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-c8a1e255783707df5066 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0349 C4H4N- 1 66.0349 -0.68 + 83.0502 C5H7O- 1 83.0502 -1.03 + 94.0297 C5H4NO- 1 94.0298 -1.28 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 66.0349 722001.6 9 + 83.0502 196097.1 2 + 94.0297 79333232 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999857.txt b/Eawag/MSBNK-Eawag-EQ09999857.txt new file mode 100644 index 00000000000..10d29612eed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999857.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ09999857 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-586 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.679 min +MS$FOCUSED_ION: BASE_PEAK 553.2664 +MS$FOCUSED_ION: PRECURSOR_M/Z 553.2668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-ed283c136c70a12a4c93 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0348 C4H4N- 1 66.0349 -1.84 + 68.0142 C3H2NO- 1 68.0142 0.24 + 94.0297 C5H4NO- 1 94.0298 -1.36 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 66.0348 1789998.1 27 + 68.0142 278747.6 4 + 94.0297 63876772 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999858.txt b/Eawag/MSBNK-Eawag-EQ09999858.txt new file mode 100644 index 00000000000..ec1ed00395f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999858.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ09999858 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-586 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.679 min +MS$FOCUSED_ION: BASE_PEAK 553.2664 +MS$FOCUSED_ION: PRECURSOR_M/Z 553.2668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-8cb95b5c966b8cebae01 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -0.21 + 66.0348 C4H4N- 1 66.0349 -2.07 + 68.014 C3H2NO- 1 68.0142 -2.79 + 94.0297 C5H4NO- 1 94.0298 -1.85 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 65.9985 390705.4 10 + 66.0348 2388303.8 62 + 68.014 624387.4 16 + 94.0297 37876440 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999859.txt b/Eawag/MSBNK-Eawag-EQ09999859.txt new file mode 100644 index 00000000000..06b313d29bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999859.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ09999859 +RECORD_TITLE: BI-1675; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99998 +CH$NAME: BI-1675 +CH$NAME: (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-pyridin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H38N4O7 +CH$EXACT_MASS: 554.274049556 +CH$SMILES: OC(=O)[C@@]12CC1\C=C/CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](C[C@H]1C(=O)N2)OC1=CC=NC=C1 +CH$IUPAC: InChI=1S/C29H38N4O7/c34-25-24-16-22(39-21-12-14-30-15-13-21)18-33(24)26(35)23(31-28(38)40-20-9-6-7-10-20)11-5-3-1-2-4-8-19-17-29(19,32-25)27(36)37/h4,8,12-15,19-20,22-24H,1-3,5-7,9-11,16-18H2,(H,31,38)(H,32,34)(H,36,37)/b8-4-/t19?,22-,23+,24+,29-/m1/s1 +CH$LINK: PUBCHEM CID:155540255 +CH$LINK: INCHIKEY WJXNVDYYZYLOAF-GILVJNHZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-586 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.679 min +MS$FOCUSED_ION: BASE_PEAK 553.2664 +MS$FOCUSED_ION: PRECURSOR_M/Z 553.2668 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-4642500e7eaea0e74cb7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9984 C3NO- 1 65.9985 -1.71 + 66.0348 C4H4N- 1 66.0349 -1.15 + 68.0141 C3H2NO- 1 68.0142 -1.33 + 94.0297 C5H4NO- 1 94.0298 -1.61 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 65.9984 745193.6 43 + 66.0348 2430503.5 143 + 68.0141 696771.9 41 + 94.0297 16954226 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999901.txt b/Eawag/MSBNK-Eawag-EQ09999901.txt new file mode 100644 index 00000000000..b87c4c4bcf8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999901.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ09999901 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000090000-87a52c0863df4586de39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 174.0553 C10H8NO2+ 2 174.055 1.87 + 275.0848 C14H15N2O2S+ 2 275.0849 -0.17 + 293.0955 C14H17N2O3S+ 3 293.0954 0.07 + 305.0946 C23H13O+ 3 305.0961 -4.84 + 504.1946 C28H30N3O4S+ 1 504.1952 -1.03 + 522.2056 C28H32N3O5S+ 1 522.2057 -0.15 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 174.0553 14673733 14 + 275.0848 23546266 22 + 293.0955 47662504 45 + 305.0946 3608074.2 3 + 504.1946 26911840 25 + 522.2056 1044319360 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999902.txt b/Eawag/MSBNK-Eawag-EQ09999902.txt new file mode 100644 index 00000000000..3c7d37f9069 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999902.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ09999902 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00b9-0690000000-3bf337658089c2fb9249 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0729 C7H9N+ 1 107.073 -0.08 + 130.0654 C9H8N+ 2 130.0651 1.8 + 134.0844 C8H10N2+ 2 134.0838 4.42 + 174.0549 C10H8NO2+ 3 174.055 -0.59 + 175.0582 C5H9N3O4+ 2 175.0588 -3.39 + 176.0704 C10H10NO2+ 2 176.0706 -1.16 + 212.1069 C6H18N3O3S+ 3 212.1063 2.8 + 230.1174 C14H16NO2+ 3 230.1176 -0.61 + 275.0848 C14H15N2O2S+ 2 275.0849 -0.17 + 293.0954 C14H17N2O3S+ 3 293.0954 -0.14 + 486.1867 C28H28N3O3S+ 1 486.1846 4.37 + 504.1956 C28H30N3O4S+ 1 504.1952 0.79 + 522.2042 C28H32N3O5S+ 1 522.2057 -2.95 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 107.0729 2344117.2 5 + 130.0654 5195711.5 11 + 134.0844 6552253.5 14 + 174.0549 410090176 891 + 175.0582 9094649 19 + 176.0704 8207517 17 + 212.1069 6550620 14 + 230.1174 104315984 226 + 275.0848 459383072 999 + 293.0954 41180636 89 + 486.1867 4625488.5 10 + 504.1956 16159532 35 + 522.2042 15567043 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999903.txt b/Eawag/MSBNK-Eawag-EQ09999903.txt new file mode 100644 index 00000000000..ac55c3da996 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999903.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ09999903 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0920000000-ac7b15b06277c3c32a8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0651 C7H8N+ 1 106.0651 -0.24 + 107.0729 C7H9N+ 1 107.073 -0.65 + 108.0763 C2H10N3O2+ 1 108.0768 -4 + 130.065 C9H8N+ 2 130.0651 -1.25 + 132.068 C8H8N2+ 1 132.0682 -1.19 + 133.076 C8H9N2+ 1 133.076 -0.02 + 134.0838 C8H10N2+ 1 134.0838 -0.7 + 145.076 C9H9N2+ 2 145.076 -0.11 + 174.0549 C10H8NO2+ 3 174.055 -0.5 + 175.0585 C5H9N3O4+ 1 175.0588 -1.56 + 176.0701 C10H10NO2+ 2 176.0706 -2.8 + 212.1066 C6H18N3O3S+ 2 212.1063 1.14 + 230.1178 C14H16NO2+ 3 230.1176 0.98 + 275.0849 C14H15N2O2S+ 2 275.0849 0.05 + 287.0841 C15H15N2O2S+ 2 287.0849 -2.58 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 106.0651 2073507.5 3 + 107.0729 98431648 181 + 108.0763 1789533.1 3 + 130.065 25858564 47 + 132.068 6167018.5 11 + 133.076 31963234 58 + 134.0838 67805640 124 + 145.076 3219559.2 5 + 174.0549 543008576 999 + 175.0585 19407332 35 + 176.0701 4922216.5 9 + 212.1066 11109885 20 + 230.1178 26443716 48 + 275.0849 213636288 393 + 287.0841 3562996.8 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999904.txt b/Eawag/MSBNK-Eawag-EQ09999904.txt new file mode 100644 index 00000000000..e8b6f83bf26 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999904.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ09999904 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05fr-0900000000-2cbb28406ef9016ff936 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.0542 C8H7+ 1 103.0542 -0.32 + 106.0652 C7H8N+ 1 106.0651 0.4 + 107.0729 C7H9N+ 1 107.073 -0.37 + 108.0764 C2H10N3O2+ 1 108.0768 -3.72 + 116.0498 C8H6N+ 2 116.0495 2.45 + 117.0571 C8H7N+ 2 117.0573 -1.86 + 118.065 C8H8N+ 2 118.0651 -1.38 + 130.0651 C9H8N+ 2 130.0651 -0.31 + 132.0683 C8H8N2+ 2 132.0682 0.89 + 133.0759 C8H9N2+ 1 133.076 -0.6 + 134.0839 C8H10N2+ 1 134.0838 0.1 + 146.06 C9H8NO+ 3 146.06 -0.16 + 174.0549 C10H8NO2+ 3 174.055 -0.5 + 175.0584 C5H9N3O4+ 2 175.0588 -2.08 + 176.071 C10H10NO2+ 2 176.0706 1.96 + 230.118 C14H16NO2+ 3 230.1176 2.04 + 275.0849 C14H15N2O2S+ 2 275.0849 -0.06 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 103.0542 4752817.5 8 + 106.0652 21625602 39 + 107.0729 276052608 500 + 108.0764 2967563.8 5 + 116.0498 5307888 9 + 117.0571 7609569 13 + 118.065 3770216.5 6 + 130.0651 97705352 177 + 132.0683 11227666 20 + 133.0759 45222812 81 + 134.0839 46739704 84 + 146.06 3663118.5 6 + 174.0549 551236032 999 + 175.0584 10990913 19 + 176.071 5303879 9 + 230.118 3026954.8 5 + 275.0849 23576976 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999905.txt b/Eawag/MSBNK-Eawag-EQ09999905.txt new file mode 100644 index 00000000000..979d00dc10c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999905.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ09999905 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ac0-0900000000-34b9d791d430ffa48701 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.39 + 95.0493 C6H7O+ 1 95.0491 1.46 + 103.0541 C8H7+ 2 103.0542 -1.51 + 106.0651 C7H8N+ 1 106.0651 -0.53 + 107.0729 C7H9N+ 1 107.073 -0.72 + 108.0763 C2H10N3O2+ 1 108.0768 -4.36 + 116.0494 C8H6N+ 2 116.0495 -0.64 + 117.0574 C8H7N+ 1 117.0573 0.49 + 118.0652 C8H8N+ 1 118.0651 0.56 + 128.0494 C9H6N+ 2 128.0495 -0.81 + 129.0574 C9H7N+ 2 129.0573 0.86 + 130.065 C9H8N+ 2 130.0651 -0.78 + 131.0684 C4H9N3O2+ 1 131.0689 -3.72 + 132.0682 C8H8N2+ 1 132.0682 0.2 + 133.0758 C8H9N2+ 1 133.076 -1.97 + 134.0599 C8H8NO+ 2 134.06 -1.22 + 134.0836 C8H10N2+ 1 134.0838 -1.61 + 145.0763 C9H9N2+ 2 145.076 1.78 + 146.0599 C9H8NO+ 2 146.06 -0.79 + 169.0888 C12H11N+ 2 169.0886 1.38 + 174.0548 C10H8NO2+ 3 174.055 -0.68 + 175.0585 C5H9N3O4+ 1 175.0588 -1.39 + 176.0704 C10H10NO2+ 3 176.0706 -0.98 + 212.1067 C6H18N3O3S+ 3 212.1063 1.79 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 77.0386 3325057.2 10 + 95.0493 3622781.8 11 + 103.0541 36899776 116 + 106.0651 60642080 191 + 107.0729 265562864 837 + 108.0763 4122857.8 13 + 116.0494 8394631 26 + 117.0574 12657298 39 + 118.0652 6217249.5 19 + 128.0494 33188914 104 + 129.0574 3841832.8 12 + 130.065 219194480 691 + 131.0684 6830349 21 + 132.0682 12234613 38 + 133.0758 29296752 92 + 134.0599 10324246 32 + 134.0836 5864958.5 18 + 145.0763 3084266.8 9 + 146.0599 11317654 35 + 169.0888 3895127.5 12 + 174.0548 316802688 999 + 175.0585 9405919 29 + 176.0704 3584818.8 11 + 212.1067 1492754 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999906.txt b/Eawag/MSBNK-Eawag-EQ09999906.txt new file mode 100644 index 00000000000..085ed19f301 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999906.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ09999906 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a59-0900000000-1f84fcbefc37897cfac2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -0.51 + 79.0541 C6H7+ 1 79.0542 -2.04 + 89.0387 C7H5+ 1 89.0386 0.87 + 90.0464 C7H6+ 1 90.0464 -0.29 + 91.0542 C7H7+ 1 91.0542 -0.25 + 95.0492 C6H7O+ 1 95.0491 0.5 + 102.0462 C8H6+ 2 102.0464 -1.62 + 103.0542 C8H7+ 1 103.0542 -0.32 + 104.0576 C3H8N2O2+ 1 104.058 -4.32 + 105.0446 C6H5N2+ 1 105.0447 -1.03 + 106.0651 C7H8N+ 1 106.0651 -0.1 + 107.073 C7H9N+ 1 107.073 0.27 + 116.0494 C8H6N+ 1 116.0495 -0.24 + 117.0573 C8H7N+ 1 117.0573 0.23 + 118.065 C8H8N+ 2 118.0651 -1.25 + 119.06 C7H7N2+ 1 119.0604 -3 + 128.0495 C9H6N+ 1 128.0495 0.02 + 129.0572 C9H7N+ 2 129.0573 -0.79 + 130.0651 C9H8N+ 2 130.0651 -0.19 + 131.0689 C4H9N3O2+ 1 131.0689 -0.11 + 132.0682 C8H8N2+ 1 132.0682 0.08 + 133.0761 C8H9N2+ 2 133.076 0.89 + 134.0601 C8H8NO+ 2 134.06 0.26 + 146.0599 C9H8NO+ 2 146.06 -1 + 169.0882 C12H11N+ 2 169.0886 -2.41 + 174.0549 C10H8NO2+ 3 174.055 -0.06 + 175.0584 C5H9N3O4+ 2 175.0588 -1.82 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 77.0385 16248632 70 + 79.0541 5166548.5 22 + 89.0387 4381964.5 18 + 90.0464 3559127 15 + 91.0542 3916647 16 + 95.0492 13063455 56 + 102.0462 4228276.5 18 + 103.0542 88577832 382 + 104.0576 3384612.5 14 + 105.0446 3979384.2 17 + 106.0651 97570976 421 + 107.073 179825744 777 + 116.0494 8961273 38 + 117.0573 13378651 57 + 118.065 4922998.5 21 + 119.06 1458342.2 6 + 128.0495 58901360 254 + 129.0572 10263596 44 + 130.0651 231192608 999 + 131.0689 8993266 38 + 132.0682 11380641 49 + 133.0761 18256554 78 + 134.0601 7598691 32 + 146.0599 16960008 73 + 169.0882 5051349 21 + 174.0549 115423776 498 + 175.0584 5506214.5 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999907.txt b/Eawag/MSBNK-Eawag-EQ09999907.txt new file mode 100644 index 00000000000..56de93188d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999907.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ09999907 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0pdi-3900000000-6830d2da95877587159f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.91 + 67.0415 C4H5N+ 1 67.0417 -2.03 + 77.0386 C6H5+ 1 77.0386 -0.21 + 78.0465 C6H6+ 1 78.0464 1.31 + 79.0543 C6H7+ 1 79.0542 1.43 + 80.0496 C5H6N+ 1 80.0495 1.11 + 89.0385 C7H5+ 1 89.0386 -0.59 + 90.0466 C7H6+ 1 90.0464 2.09 + 91.0542 C7H7+ 1 91.0542 -0.41 + 93.0571 C6H7N+ 1 93.0573 -1.72 + 95.0491 C6H7O+ 1 95.0491 -0.39 + 101.0385 C8H5+ 1 101.0386 -0.37 + 102.0465 C8H6+ 1 102.0464 1.3 + 103.0542 C8H7+ 1 103.0542 0.12 + 104.0495 C7H6N+ 1 104.0495 0.67 + 104.0577 C3H8N2O2+ 1 104.058 -3.29 + 105.0448 C6H5N2+ 1 105.0447 0.27 + 106.0651 C7H8N+ 1 106.0651 0.04 + 107.0731 C7H9N+ 2 107.073 1.84 + 116.0493 C8H6N+ 2 116.0495 -1.76 + 117.0573 C8H7N+ 1 117.0573 -0.17 + 118.065 C8H8N+ 2 118.0651 -1.06 + 119.0492 C8H7O+ 1 119.0491 0.68 + 128.0495 C9H6N+ 1 128.0495 0.14 + 129.0447 C8H5N2+ 1 129.0447 0.17 + 129.0573 C9H7N+ 2 129.0573 -0.09 + 130.0652 C9H8N+ 1 130.0651 0.28 + 131.0602 C8H7N2+ 1 131.0604 -1.21 + 132.068 C8H8N2+ 1 132.0682 -1.77 + 133.0761 C8H9N2+ 2 133.076 0.44 + 134.0599 C8H8NO+ 2 134.06 -1.22 + 146.0602 C9H8NO+ 2 146.06 1.2 + 154.0653 C11H8N+ 2 154.0651 1.09 + 169.089 C12H11N+ 2 169.0886 2.64 + 174.0548 C10H8NO2+ 2 174.055 -1.11 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 65.0386 4527522 26 + 67.0415 2882205.8 16 + 77.0386 90175376 525 + 78.0465 2125556.2 12 + 79.0543 14989232 87 + 80.0496 3150476.2 18 + 89.0385 16375943 95 + 90.0466 9576187 55 + 91.0542 13672217 79 + 93.0571 1779859.2 10 + 95.0491 73063568 425 + 101.0385 7953398.5 46 + 102.0465 20166122 117 + 103.0542 114020968 664 + 104.0495 4046244 23 + 104.0577 1463973.1 8 + 105.0448 23283326 135 + 106.0651 171384800 999 + 107.0731 46157160 269 + 116.0493 5439477 31 + 117.0573 14718972 85 + 118.065 5635299.5 32 + 119.0492 4524002 26 + 128.0495 74284208 433 + 129.0447 5355876 31 + 129.0573 25405270 148 + 130.0652 98620608 574 + 131.0602 1915688.9 11 + 132.068 9380377 54 + 133.0761 6586850.5 38 + 134.0599 3016669.8 17 + 146.0602 12433299 72 + 154.0653 2382788.8 13 + 169.089 2192642.2 12 + 174.0548 6414786.5 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999908.txt b/Eawag/MSBNK-Eawag-EQ09999908.txt new file mode 100644 index 00000000000..344e17b52a1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999908.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ09999908 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-056s-9800000000-02d165d92e625c0a956e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.023 C5H3+ 1 63.0229 1.65 + 65.0387 C5H5+ 1 65.0386 1.49 + 67.0415 C4H5N+ 1 67.0417 -2.14 + 75.023 C6H3+ 1 75.0229 0.59 + 76.0307 C6H4+ 1 76.0308 -0.87 + 77.0385 C6H5+ 1 77.0386 -0.41 + 78.0339 C5H4N+ 1 78.0338 1.44 + 78.0465 C6H6+ 1 78.0464 1.21 + 79.0542 C6H7+ 1 79.0542 -0.01 + 80.0495 C5H6N+ 1 80.0495 -0.03 + 89.0385 C7H5+ 1 89.0386 -1.19 + 90.0467 C7H6+ 1 90.0464 3.36 + 91.0542 C7H7+ 1 91.0542 -0.41 + 95.0491 C6H7O+ 1 95.0491 -0.23 + 96.0447 C5H6NO+ 1 96.0444 3.16 + 101.0386 C8H5+ 1 101.0386 0.09 + 102.0336 C7H4N+ 1 102.0338 -2.26 + 102.0464 C8H6+ 1 102.0464 0.25 + 103.0417 C7H5N+ 1 103.0417 0.29 + 103.0543 C8H7+ 1 103.0542 0.79 + 104.0495 C7H6N+ 1 104.0495 0.67 + 105.0447 C6H5N2+ 1 105.0447 -0.45 + 106.0651 C7H8N+ 1 106.0651 -0.46 + 117.0574 C8H7N+ 2 117.0573 1.14 + 119.0491 C8H7O+ 1 119.0491 -0.47 + 128.0495 C9H6N+ 2 128.0495 -0.1 + 129.0446 C8H5N2+ 1 129.0447 -0.65 + 129.0572 C9H7N+ 2 129.0573 -0.91 + 130.0651 C9H8N+ 1 130.0651 0.04 + 131.0599 C8H7N2+ 1 131.0604 -3.54 + 132.0683 C8H8N2+ 2 132.0682 0.78 + 146.0601 C9H8NO+ 2 146.06 0.57 + 154.0654 C11H8N+ 2 154.0651 1.88 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 63.023 4668395 37 + 65.0387 8579579 69 + 67.0415 4294777.5 34 + 75.023 14678053 118 + 76.0307 4848496 39 + 77.0385 123680752 999 + 78.0339 3317687.5 26 + 78.0465 7132049 57 + 79.0542 19351544 156 + 80.0495 4170193.8 33 + 89.0385 23006022 185 + 90.0467 7397532 59 + 91.0542 13034791 105 + 95.0491 94355296 762 + 96.0447 1719636.6 13 + 101.0386 10052054 81 + 102.0336 3444420.5 27 + 102.0464 34446048 278 + 103.0417 2696251.5 21 + 103.0543 35540324 287 + 104.0495 4282450 34 + 105.0447 25783122 208 + 106.0651 113443800 916 + 117.0574 7012467 56 + 119.0491 5611730.5 45 + 128.0495 28588004 230 + 129.0446 7236220.5 58 + 129.0572 11610140 93 + 130.0651 12320571 99 + 131.0599 2980929.5 24 + 132.0683 3255370 26 + 146.0601 2937496.5 23 + 154.0654 2573058.2 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999909.txt b/Eawag/MSBNK-Eawag-EQ09999909.txt new file mode 100644 index 00000000000..8ff8ad06e0b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999909.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ09999909 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-056s-9400000000-c56b02b39f41f44b2579 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.23 + 65.0386 C5H5+ 1 65.0386 0.2 + 67.0416 C4H5N+ 1 67.0417 -1.23 + 75.0229 C6H3+ 1 75.0229 -0.63 + 76.0307 C6H4+ 1 76.0308 -0.67 + 77.0385 C6H5+ 1 77.0386 -0.51 + 78.0335 C5H4N+ 1 78.0338 -4.42 + 78.0466 C6H6+ 1 78.0464 2.38 + 79.0541 C6H7+ 1 79.0542 -1.17 + 80.0492 C5H6N+ 1 80.0495 -3.65 + 89.0386 C7H5+ 1 89.0386 0.1 + 90.0465 C7H6+ 1 90.0464 0.73 + 91.0541 C7H7+ 1 91.0542 -1 + 95.0491 C6H7O+ 1 95.0491 -0.55 + 96.0445 C5H6NO+ 1 96.0444 1.09 + 101.0387 C8H5+ 1 101.0386 1.37 + 102.0338 C7H4N+ 1 102.0338 -0.17 + 102.0463 C8H6+ 1 102.0464 -0.65 + 103.042 C7H5N+ 2 103.0417 3.77 + 104.0494 C7H6N+ 1 104.0495 -0.57 + 105.0447 C6H5N2+ 1 105.0447 0.13 + 106.0651 C7H8N+ 1 106.0651 -0.67 + 117.0574 C8H7N+ 1 117.0573 0.88 + 119.0495 C8H7O+ 1 119.0491 2.6 + 128.0495 C9H6N+ 1 128.0495 0.26 + 129.045 C8H5N2+ 2 129.0447 2.18 + 129.0569 C9H7N+ 2 129.0573 -2.8 + 131.0603 C8H7N2+ 1 131.0604 -0.28 + 146.0604 C9H8NO+ 2 146.06 2.55 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 63.0229 16928570 191 + 65.0386 14385401 162 + 67.0416 4245944 47 + 75.0229 34329724 388 + 76.0307 11661476 131 + 77.0385 88388120 999 + 78.0335 3190318.8 36 + 78.0466 7306805.5 82 + 79.0541 21500046 243 + 80.0492 7748203.5 87 + 89.0386 28676542 324 + 90.0465 4403917 49 + 91.0541 10302304 116 + 95.0491 80028720 904 + 96.0445 2699030.5 30 + 101.0387 4638676 52 + 102.0338 3541341.5 40 + 102.0463 32876748 371 + 103.042 2454355.2 27 + 104.0494 4090921.2 46 + 105.0447 21951978 248 + 106.0651 59724764 675 + 117.0574 5382666.5 60 + 119.0495 5524745 62 + 128.0495 13563118 153 + 129.045 4772403 53 + 129.0569 3530742.5 39 + 131.0603 2049817.5 23 + 146.0604 1562737.9 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999951.txt b/Eawag/MSBNK-Eawag-EQ09999951.txt new file mode 100644 index 00000000000..f723d4fe272 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999951.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ09999951 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 520.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000090000-292a3d4ba2d1cdf38733 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0515 C5H8NO3- 1 130.051 4.46 + 520.1914 C28H30N3O5S- 1 520.1912 0.44 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 130.0515 353041.6 2 + 520.1914 159335136 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999952.txt b/Eawag/MSBNK-Eawag-EQ09999952.txt new file mode 100644 index 00000000000..fd5884ac4f0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999952.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ09999952 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 520.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000090000-6c437aadf96de4ca883c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0457 C7H6NO- 2 120.0455 1.39 + 130.0515 C5H8NO3- 1 130.051 3.88 + 141.0014 C6H5O2S- 1 141.0016 -0.98 + 160.0409 C9H6NO2- 2 160.0404 2.86 + 260.0391 C13H10NO3S- 2 260.0387 1.5 + 476.2015 C27H30N3O3S- 1 476.2013 0.44 + 520.1915 C28H30N3O5S- 1 520.1912 0.56 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 120.0457 191101.8 1 + 130.0515 215538.2 2 + 141.0014 1068848.5 10 + 160.0409 480301.5 4 + 260.0391 875407.4 8 + 476.2015 614424.2 5 + 520.1915 105290680 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999953.txt b/Eawag/MSBNK-Eawag-EQ09999953.txt new file mode 100644 index 00000000000..3b044e9de52 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999953.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ09999953 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 520.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03k9-0790060000-395cf57dd2524593195a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.69 + 93.0344 C6H5O- 1 93.0346 -1.6 + 116.0506 C8H6N- 1 116.0506 0.37 + 119.0383 C7H5NO- 2 119.0377 4.99 + 120.0455 C7H6NO- 1 120.0455 0.25 + 141.0015 C6H5O2S- 1 141.0016 -0.54 + 142.0049 C7N3O- 2 142.0047 1.3 + 156.0119 C6H6NO2S- 1 156.0125 -3.7 + 160.0403 C9H6NO2- 2 160.0404 -0.76 + 182.9999 C7H5NO3S- 1 182.9996 1.95 + 196.0768 C13H10NO- 3 196.0768 0.21 + 232.0436 C12H10NO2S- 1 232.0438 -0.74 + 258.0597 C14H12NO2S- 1 258.0594 0.99 + 260.0387 C13H10NO3S- 2 260.0387 -0.14 + 261.0442 C16H7NO3- 1 261.0431 4.07 + 262.0543 C13H12NO3S- 2 262.0543 0 + 331.1121 C25H15O- 3 331.1128 -2.29 + 476.2006 C27H30N3O3S- 1 476.2013 -1.55 + 520.1914 C28H30N3O5S- 1 520.1912 0.44 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 63.9625 340223 14 + 93.0344 344858 14 + 116.0506 1653452.5 68 + 119.0383 298485.7 12 + 120.0455 3076019.8 126 + 141.0015 13254863 546 + 142.0049 374307.7 15 + 156.0119 144240 5 + 160.0403 4667396 192 + 182.9999 173404.7 7 + 196.0768 782865.5 32 + 232.0436 1468736.6 60 + 258.0597 1736409.4 71 + 260.0387 24214224 999 + 261.0442 2970430.5 122 + 262.0543 932228.9 38 + 331.1121 1566706.5 64 + 476.2006 1972280.6 81 + 520.1914 23873890 984 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999954.txt b/Eawag/MSBNK-Eawag-EQ09999954.txt new file mode 100644 index 00000000000..51fd5d07366 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999954.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ09999954 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 520.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0490000000-7128f864fdaa716aef57 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.86 + 92.0506 C6H6N- 1 92.0506 0.45 + 93.0344 C6H5O- 1 93.0346 -1.85 + 116.0506 C8H6N- 1 116.0506 -0.03 + 119.0378 C7H5NO- 2 119.0377 1.46 + 120.0455 C7H6NO- 1 120.0455 0.31 + 141.0015 C6H5O2S- 1 141.0016 -0.54 + 142.0049 C7N3O- 2 142.0047 1.51 + 156.0124 C6H6NO2S- 1 156.0125 -0.77 + 160.0402 C9H6NO2- 2 160.0404 -1.33 + 168.0821 C12H10N- 2 168.0819 1.25 + 194.0607 C13H8NO- 2 194.0611 -2.42 + 196.0767 C13H10NO- 3 196.0768 -0.57 + 232.0436 C12H10NO2S- 1 232.0438 -0.68 + 258.0595 C14H12NO2S- 1 258.0594 0.39 + 259.0607 C14H11O5- 2 259.0612 -1.74 + 260.0387 C13H10NO3S- 2 260.0387 -0.14 + 261.0421 C16H7NO3- 2 261.0431 -3.99 + 274.0547 C20H6N2- 2 274.0536 3.98 + 303.0814 C23H11O- 3 303.0815 -0.32 + 331.112 C25H15O- 3 331.1128 -2.48 + 520.1905 C28H30N3O5S- 1 520.1912 -1.2 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 63.9624 1084156.9 25 + 92.0506 181151.5 4 + 93.0344 697034.8 16 + 116.0506 4358823.5 101 + 119.0378 537716.6 12 + 120.0455 3424118.2 79 + 141.0015 11905678 276 + 142.0049 390205.6 9 + 156.0124 186680 4 + 160.0402 2299400.2 53 + 168.0821 323012.7 7 + 194.0607 343491.2 7 + 196.0767 2354455.2 54 + 232.0436 592398.7 13 + 258.0595 6558347 152 + 259.0607 509082.4 11 + 260.0387 42978028 999 + 261.0421 3506249 81 + 274.0547 1292008.4 30 + 303.0814 668149.9 15 + 331.112 1413921.9 32 + 520.1905 307401.3 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999955.txt b/Eawag/MSBNK-Eawag-EQ09999955.txt new file mode 100644 index 00000000000..1e442dfde09 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999955.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ09999955 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 520.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-1790000000-c8ba0600f1aa838ab99e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.26 + 92.0507 C6H6N- 1 92.0506 1.45 + 93.0345 C6H5O- 1 93.0346 -0.78 + 116.0506 C8H6N- 1 116.0506 -0.09 + 118.0661 C8H8N- 2 118.0662 -0.67 + 119.0376 C7H5NO- 1 119.0377 -0.21 + 120.0455 C7H6NO- 1 120.0455 0.5 + 128.0506 C9H6N- 1 128.0506 0.37 + 141.0015 C6H5O2S- 1 141.0016 -0.33 + 142.0046 C7N3O- 1 142.0047 -0.42 + 160.0401 C9H6NO2- 2 160.0404 -1.81 + 166.0661 C12H8N- 3 166.0662 -0.8 + 168.082 C12H10N- 3 168.0819 0.98 + 194.0612 C13H8NO- 3 194.0611 0.57 + 194.0966 C6H16N3O2S- 2 194.0969 -1.46 + 196.0769 C13H10NO- 3 196.0768 0.44 + 197.0799 C8H11N3O3- 1 197.0806 -3.37 + 232.0445 C12H10NO2S- 1 232.0438 3.07 + 258.0594 C14H12NO2S- 1 258.0594 -0.2 + 259.0625 C14H11O5- 2 259.0612 4.97 + 260.0386 C13H10NO3S- 2 260.0387 -0.38 + 261.0421 C16H7NO3- 2 261.0431 -4.11 + 274.0524 C20H6N2- 1 274.0536 -4.59 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 63.9624 2489121.2 87 + 92.0507 317118.1 11 + 93.0345 1727890.1 60 + 116.0506 5908536 207 + 118.0661 695844.1 24 + 119.0376 2181187.2 76 + 120.0455 5302221.5 186 + 128.0506 227438.8 7 + 141.0015 7041610 247 + 142.0046 210583.8 7 + 160.0401 398881.2 13 + 166.0661 602684.3 21 + 168.082 500474.3 17 + 194.0612 2898392.8 101 + 194.0966 1304555 45 + 196.0769 5171107 181 + 197.0799 441787 15 + 232.0445 201022.5 7 + 258.0594 5149628.5 180 + 259.0625 426330.5 14 + 260.0386 28475698 999 + 261.0421 1965825.5 68 + 274.0524 817290.1 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999956.txt b/Eawag/MSBNK-Eawag-EQ09999956.txt new file mode 100644 index 00000000000..02a9370bd5f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999956.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ09999956 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 520.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-044l-1920000000-cf8f911c75c995ec4e81 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.16 + 92.0509 C6H6N- 2 92.0506 3.35 + 93.0346 C6H5O- 1 93.0346 0.04 + 116.0506 C8H6N- 1 116.0506 0.43 + 117.0588 C8H7N- 2 117.0584 3.82 + 118.03 C7H4NO- 2 118.0298 1.79 + 118.0661 C8H8N- 2 118.0662 -0.74 + 119.0377 C7H5NO- 1 119.0377 0.44 + 120.0456 C7H6NO- 2 120.0455 0.82 + 121.0493 C2H7N3O3- 1 121.0493 -0.11 + 141.0016 C6H5O2S- 1 141.0016 0.32 + 166.0662 C12H8N- 3 166.0662 -0.25 + 168.082 C12H10N- 3 168.0819 0.88 + 182.9992 C7H5NO3S- 1 182.9996 -1.72 + 192.0823 C8H16O3S- 2 192.0826 -1.43 + 194.0612 C13H8NO- 3 194.0611 0.26 + 194.0964 C6H16N3O2S- 1 194.0969 -2.41 + 195.0654 C8H9N3O3- 2 195.0649 2.35 + 196.0768 C13H10NO- 3 196.0768 -0.1 + 197.081 C8H11N3O3- 2 197.0806 2.05 + 258.0591 C14H12NO2S- 1 258.0594 -1.38 + 260.0387 C13H10NO3S- 2 260.0387 -0.02 + 261.042 C16H7NO3- 2 261.0431 -4.23 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 63.9625 3862309 457 + 92.0509 465860.8 55 + 93.0346 2342344.8 277 + 116.0506 4805112.5 569 + 117.0588 1379538.1 163 + 118.03 196361 23 + 118.0661 1930281.9 228 + 119.0377 5204196.5 616 + 120.0456 7225192.5 855 + 121.0493 233467.6 27 + 141.0016 3928910.8 465 + 166.0662 931983.8 110 + 168.082 382875.7 45 + 182.9992 314855.3 37 + 192.0823 827584.5 98 + 194.0612 5177696.5 613 + 194.0964 1462051.8 173 + 195.0654 321982.6 38 + 196.0768 4033348.5 477 + 197.081 282989 33 + 258.0591 2055250.4 243 + 260.0387 8434081 999 + 261.042 721118.4 85 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999957.txt b/Eawag/MSBNK-Eawag-EQ09999957.txt new file mode 100644 index 00000000000..3163e9d2328 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999957.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ09999957 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 520.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01bc-3900000000-f6a8609c1c8022b3c2fe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.08 + 92.0504 C6H6N- 1 92.0506 -2.37 + 93.0345 C6H5O- 1 93.0346 -0.94 + 116.0506 C8H6N- 1 116.0506 0.37 + 117.059 C8H7N- 2 117.0584 4.86 + 118.0296 C7H4NO- 1 118.0298 -2.08 + 118.0662 C8H8N- 1 118.0662 -0.41 + 119.0377 C7H5NO- 1 119.0377 -0.08 + 120.0455 C7H6NO- 1 120.0455 0.12 + 121.0493 C2H7N3O3- 1 121.0493 0.46 + 141.0016 C6H5O2S- 1 141.0016 0.43 + 165.0589 C12H7N- 2 165.0584 2.77 + 166.0659 C12H8N- 2 166.0662 -2.09 + 192.0825 C8H16O3S- 2 192.0826 -0.56 + 194.0614 C13H8NO- 3 194.0611 1.2 + 260.0394 C13H10NO3S- 1 260.0387 2.67 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 63.9624 4669934 718 + 92.0504 803228.6 123 + 93.0345 2120777.2 326 + 116.0506 3082828.8 474 + 117.059 938300.4 144 + 118.0296 969437.1 149 + 118.0662 2789698.2 429 + 119.0377 2069577.5 318 + 120.0455 6492970.5 999 + 121.0493 275056.6 42 + 141.0016 616591.4 94 + 165.0589 285165.7 43 + 166.0659 797841.2 122 + 192.0825 536993.9 82 + 194.0614 2566200.2 394 + 260.0394 278729.9 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999958.txt b/Eawag/MSBNK-Eawag-EQ09999958.txt new file mode 100644 index 00000000000..c2b2f8ace96 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999958.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ09999958 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 520.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03xu-9700000000-800eb023342e52261e9d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.26 + 65.0397 C5H5- 1 65.0397 0.74 + 90.0349 C6H4N- 1 90.0349 0.06 + 92.0506 C6H6N- 1 92.0506 -0.13 + 93.0345 C6H5O- 1 93.0346 -0.78 + 116.0507 C8H6N- 2 116.0506 1.48 + 118.0299 C7H4NO- 1 118.0298 0.57 + 118.0662 C8H8N- 1 118.0662 -0.09 + 120.0453 C7H6NO- 1 120.0455 -1.34 + 165.0591 C12H7N- 2 165.0584 4.34 + 166.0668 C12H8N- 2 166.0662 3.7 + 194.0616 C13H8NO- 2 194.0611 2.14 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 63.9624 4705019 999 + 65.0397 329440.2 69 + 90.0349 159539.9 33 + 92.0506 603332.4 128 + 93.0345 1316221.2 279 + 116.0507 1463077.4 310 + 118.0299 883347.9 187 + 118.0662 716106.6 152 + 120.0453 1526167.8 324 + 165.0591 523337.9 111 + 166.0668 310025.8 65 + 194.0616 585290.5 124 +// diff --git a/Eawag/MSBNK-Eawag-EQ09999959.txt b/Eawag/MSBNK-Eawag-EQ09999959.txt new file mode 100644 index 00000000000..cc5183df5a3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ09999959.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ09999959 +RECORD_TITLE: BI-0962; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 99999 +CH$NAME: BI-0962 +CH$NAME: 1-[3-[[(2S)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m1/s1 +CH$LINK: PUBCHEM CID:68454418 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-AREMUKBSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 520.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9200000000-de625b06df38b31a4f47 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.04 + 65.0397 C5H5- 1 65.0397 0.62 + 90.0352 C6H4N- 2 90.0349 3.54 + 92.0508 C6H6N- 1 92.0506 2.28 + 93.0345 C6H5O- 1 93.0346 -0.61 + 116.0505 C8H6N- 2 116.0506 -0.95 + 118.0297 C7H4NO- 1 118.0298 -0.79 + 166.066 C12H8N- 2 166.0662 -1.36 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 63.9625 4694175 999 + 65.0397 290767.5 61 + 90.0352 297570 63 + 92.0508 410471.9 87 + 93.0345 590905.1 125 + 116.0505 685824.3 145 + 118.0297 742451.1 158 + 166.066 174271.3 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000301.txt b/Eawag/MSBNK-Eawag-EQ10000301.txt new file mode 100644 index 00000000000..c0eb8392e56 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000301.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10000301 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.649 min +MS$FOCUSED_ION: BASE_PEAK 419.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0200900000-db6ee84098ff6d7bcabc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 195.0804 C14H11O+ 1 195.0804 0 + 207.1132 C11H15N2O2+ 1 207.1128 1.71 + 225.124 C11H17N2O3+ 1 225.1234 2.9 + 419.1966 C25H27N2O4+ 1 419.1965 0.16 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 195.0804 36120624 288 + 207.1132 1112131.2 8 + 225.124 3153673 25 + 419.1966 124993440 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000302.txt b/Eawag/MSBNK-Eawag-EQ10000302.txt new file mode 100644 index 00000000000..495d10f0db1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000302.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10000302 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.649 min +MS$FOCUSED_ION: BASE_PEAK 419.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-f3b2b256740ec66fa2fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.0737 C8H10N2O2+ 1 166.0737 0.11 + 167.0857 C13H11+ 1 167.0855 0.8 + 193.0974 C10H13N2O2+ 1 193.0972 1.08 + 195.0804 C14H11O+ 1 195.0804 -0.31 + 196.0837 C9H12N2O3+ 1 196.0842 -2.73 + 207.1131 C11H15N2O2+ 1 207.1128 1.56 + 225.1236 C11H17N2O3+ 1 225.1234 1 + 249.1242 C13H17N2O3+ 1 249.1234 3.34 + 419.1963 C25H27N2O4+ 1 419.1965 -0.57 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 166.0737 1593524.8 11 + 167.0857 1620999.5 11 + 193.0974 545402.1 3 + 195.0804 140344448 999 + 196.0837 3413801 24 + 207.1131 1157237.9 8 + 225.1236 2707611 19 + 249.1242 312477.1 2 + 419.1963 2741192.8 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000303.txt b/Eawag/MSBNK-Eawag-EQ10000303.txt new file mode 100644 index 00000000000..8dc5c883aae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000303.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10000303 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.649 min +MS$FOCUSED_ION: BASE_PEAK 419.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-ee48e82d99a67280bdab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0917 C9H11N2+ 1 147.0917 0.03 + 149.1076 C9H13N2+ 1 149.1073 1.8 + 152.0623 C12H8+ 1 152.0621 1.36 + 155.0492 C11H7O+ 1 155.0491 0.64 + 165.0699 C13H9+ 1 165.0699 0.12 + 166.0739 C8H10N2O2+ 1 166.0737 1.21 + 167.0855 C13H11+ 1 167.0855 -0.03 + 179.0812 C9H11N2O2+ 1 179.0815 -1.85 + 179.1177 C10H15N2O+ 1 179.1179 -1.21 + 193.0974 C10H13N2O2+ 1 193.0972 1.08 + 195.0804 C14H11O+ 1 195.0804 0 + 196.0838 C9H12N2O3+ 1 196.0842 -2.27 + 207.1128 C11H15N2O2+ 1 207.1128 0.16 + 217.0968 C12H13N2O2+ 1 217.0972 -1.77 + 249.1231 C13H17N2O3+ 1 249.1234 -1.13 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 147.0917 658961.9 6 + 149.1076 492041.4 4 + 152.0623 1706933.2 15 + 155.0492 729019 6 + 165.0699 1837104.9 17 + 166.0739 5462411 50 + 167.0855 34648204 320 + 179.0812 412044.3 3 + 179.1177 632771.8 5 + 193.0974 2813424 26 + 195.0804 107946216 999 + 196.0838 1874190.6 17 + 207.1128 591696.5 5 + 217.0968 440240.7 4 + 249.1231 788211.9 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000304.txt b/Eawag/MSBNK-Eawag-EQ10000304.txt new file mode 100644 index 00000000000..1ed9bd12964 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000304.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10000304 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.649 min +MS$FOCUSED_ION: BASE_PEAK 419.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-0900000000-fad365c7f6c7af884219 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -1.06 + 67.0177 C4H3O+ 1 67.0178 -1.6 + 132.0803 C9H10N+ 1 132.0808 -3.64 + 134.0842 C8H10N2+ 1 134.0838 2.6 + 147.0913 C9H11N2+ 1 147.0917 -2.36 + 148.0633 C8H8N2O+ 1 148.0631 1.13 + 149.1075 C9H13N2+ 1 149.1073 1.08 + 152.062 C12H8+ 1 152.0621 -0.15 + 155.0489 C11H7O+ 1 155.0491 -1.43 + 165.0697 C13H9+ 1 165.0699 -0.98 + 167.0855 C13H11+ 1 167.0855 -0.39 + 168.0891 C8H12N2O2+ 1 168.0893 -1.31 + 169.0649 C12H9O+ 1 169.0648 0.87 + 175.0861 C10H11N2O+ 1 175.0866 -2.61 + 177.07 C14H9+ 1 177.0699 0.55 + 178.0743 C9H10N2O2+ 1 178.0737 3.36 + 179.0809 C9H11N2O2+ 1 179.0815 -3.38 + 179.1186 C10H15N2O+ 1 179.1179 4.24 + 193.0969 C10H13N2O2+ 1 193.0972 -1.21 + 195.0804 C14H11O+ 1 195.0804 -0.15 + 196.084 C9H12N2O3+ 1 196.0842 -1.33 + 217.0973 C12H13N2O2+ 1 217.0972 0.55 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 59.0491 388775 6 + 67.0177 262221.4 4 + 132.0803 273903.5 4 + 134.0842 480393.3 8 + 147.0913 700032.5 12 + 148.0633 1648627.5 28 + 149.1075 517940.9 9 + 152.062 12369326 217 + 155.0489 1373726.4 24 + 165.0697 10507345 184 + 167.0855 56853856 999 + 168.0891 1196724.4 21 + 169.0649 322884.8 5 + 175.0861 1034502.4 18 + 177.07 368676.1 6 + 178.0743 384630.8 6 + 179.0809 317395.7 5 + 179.1186 511258.6 8 + 193.0969 1534695.6 26 + 195.0804 33829860 594 + 196.084 916152.1 16 + 217.0973 304120.1 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000305.txt b/Eawag/MSBNK-Eawag-EQ10000305.txt new file mode 100644 index 00000000000..62fa494065d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000305.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10000305 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.649 min +MS$FOCUSED_ION: BASE_PEAK 419.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-554451d1ed7acb5fb260 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 1.53 + 67.0179 C4H3O+ 1 67.0178 0.67 + 119.0603 C7H7N2+ 1 119.0604 -0.24 + 120.0682 C7H8N2+ 1 120.0682 0.28 + 128.0621 C10H8+ 1 128.0621 0 + 132.0804 C9H10N+ 1 132.0808 -3.06 + 134.0836 C8H10N2+ 1 134.0838 -1.61 + 141.07 C11H9+ 1 141.0699 0.54 + 147.092 C9H11N2+ 1 147.0917 1.89 + 148.0632 C8H8N2O+ 1 148.0631 0.61 + 152.062 C12H8+ 1 152.0621 -0.15 + 155.0489 C11H7O+ 1 155.0491 -1.33 + 160.0628 C9H8N2O+ 1 160.0631 -2.23 + 165.0698 C13H9+ 1 165.0699 -0.52 + 166.0771 C13H10+ 1 166.0777 -3.53 + 167.0855 C13H11+ 1 167.0855 -0.21 + 168.0891 C8H12N2O2+ 1 168.0893 -1.59 + 169.0645 C12H9O+ 1 169.0648 -1.84 + 175.0865 C10H11N2O+ 1 175.0866 -0.6 + 178.074 C9H10N2O2+ 1 178.0737 2.07 + 179.0602 C12H7N2+ 1 179.0604 -1.1 + 179.1181 C10H15N2O+ 1 179.1179 1.43 + 195.0805 C14H11O+ 1 195.0804 0.4 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 59.0492 474056.5 11 + 67.0179 409475.4 10 + 119.0603 449451.7 10 + 120.0682 1913124.4 46 + 128.0621 383931.9 9 + 132.0804 1165633.4 28 + 134.0836 1144696.4 27 + 141.07 931124.8 22 + 147.092 887767.7 21 + 148.0632 3304550 80 + 152.062 36266792 886 + 155.0489 1216900.1 29 + 160.0628 525009.9 12 + 165.0698 25608282 625 + 166.0771 12819339 313 + 167.0855 40873340 999 + 168.0891 473804.9 11 + 169.0645 1156357.8 28 + 175.0865 1604966.4 39 + 178.074 399106.5 9 + 179.0602 556586.4 13 + 179.1181 381887.2 9 + 195.0805 7989983.5 195 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000306.txt b/Eawag/MSBNK-Eawag-EQ10000306.txt new file mode 100644 index 00000000000..c3e50083767 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000306.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10000306 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.649 min +MS$FOCUSED_ION: BASE_PEAK 419.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0900000000-93d2d98d1e81260c2035 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.61 + 67.0176 C4H3O+ 1 67.0178 -3.2 + 93.0573 C6H7N+ 1 93.0573 -0.16 + 119.0603 C7H7N2+ 1 119.0604 -0.5 + 120.0683 C7H8N2+ 1 120.0682 0.47 + 128.0616 C10H8+ 1 128.0621 -3.34 + 132.0684 C8H8N2+ 1 132.0682 1.47 + 132.0808 C9H10N+ 1 132.0808 0.41 + 135.0551 C7H7N2O+ 1 135.0553 -1.3 + 141.07 C11H9+ 1 141.0699 0.54 + 145.0646 C10H9O+ 1 145.0648 -1.36 + 147.055 C8H7N2O+ 1 147.0553 -1.68 + 147.0919 C9H11N2+ 1 147.0917 1.79 + 148.0631 C8H8N2O+ 1 148.0631 -0.42 + 151.054 C12H7+ 1 151.0542 -1.18 + 152.062 C12H8+ 1 152.0621 -0.05 + 160.0636 C9H8N2O+ 1 160.0631 2.92 + 165.0699 C13H9+ 1 165.0699 -0.15 + 166.0775 C13H10+ 1 166.0777 -0.96 + 167.0855 C13H11+ 1 167.0855 -0.03 + 169.0648 C12H9O+ 1 169.0648 0.24 + 175.0873 C10H11N2O+ 1 175.0866 3.84 + 179.0606 C12H7N2+ 1 179.0604 1.45 + 195.0799 C14H11O+ 1 195.0804 -2.97 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 59.0491 458994.2 9 + 67.0176 413875.9 8 + 93.0573 349641.5 7 + 119.0603 1176951.4 24 + 120.0683 4260862.5 88 + 128.0616 1111600.2 23 + 132.0684 486169 10 + 132.0808 1660265.8 34 + 135.0551 617206.4 12 + 141.07 1430036.6 29 + 145.0646 386043.9 7 + 147.055 482089.3 9 + 147.0919 753686.1 15 + 148.0631 1534419.4 31 + 151.054 1262685.5 26 + 152.062 48280704 999 + 160.0636 417466.2 8 + 165.0699 32988268 682 + 166.0775 10915281 225 + 167.0855 14120638 292 + 169.0648 1582717.6 32 + 175.0873 646546.2 13 + 179.0606 607594.1 12 + 195.0799 1211112.2 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000307.txt b/Eawag/MSBNK-Eawag-EQ10000307.txt new file mode 100644 index 00000000000..986988cf978 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000307.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ10000307 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.649 min +MS$FOCUSED_ION: BASE_PEAK 419.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uxr-0900000000-4eaac549fa51f8516ca5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0337 C5H4N+ 1 78.0338 -1 + 91.0418 C6H5N+ 1 91.0417 1.21 + 91.0542 C7H7+ 1 91.0542 -0.58 + 92.0496 C6H6N+ 1 92.0495 1.89 + 93.0573 C6H7N+ 1 93.0573 0.16 + 104.0497 C7H6N+ 1 104.0495 2.21 + 105.0449 C6H5N2+ 1 105.0447 1.29 + 115.0542 C9H7+ 1 115.0542 -0.08 + 117.0452 C7H5N2+ 1 117.0447 3.64 + 119.0604 C7H7N2+ 1 119.0604 -0.11 + 120.0682 C7H8N2+ 1 120.0682 0.16 + 127.0542 C10H7+ 1 127.0542 -0.19 + 128.0619 C10H8+ 1 128.0621 -1.19 + 131.0603 C8H7N2+ 1 131.0604 -0.51 + 132.0681 C8H8N2+ 1 132.0682 -0.49 + 132.0807 C9H10N+ 1 132.0808 -0.63 + 139.0543 C11H7+ 1 139.0542 0.2 + 141.0699 C11H9+ 1 141.0699 0 + 145.0646 C10H9O+ 1 145.0648 -1.57 + 147.0557 C8H7N2O+ 1 147.0553 2.78 + 147.0913 C9H11N2+ 1 147.0917 -2.78 + 150.0465 C12H6+ 1 150.0464 0.43 + 151.0541 C12H7+ 1 151.0542 -0.57 + 152.0621 C12H8+ 1 152.0621 0.05 + 153.0659 C7H9N2O2+ 1 153.0659 0.43 + 155.0608 C10H7N2+ 1 155.0604 2.79 + 164.0623 C13H8+ 1 164.0621 1.6 + 165.0699 C13H9+ 1 165.0699 -0.15 + 166.0774 C13H10+ 1 166.0777 -1.6 + 167.0854 C13H11+ 1 167.0855 -0.57 + 169.0644 C12H9O+ 1 169.0648 -2.47 + 179.0606 C12H7N2+ 1 179.0604 1.03 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 78.0337 416958.4 8 + 91.0418 743395.1 15 + 91.0542 549279.6 11 + 92.0496 1065485.8 22 + 93.0573 1316397.4 27 + 104.0497 676034.6 14 + 105.0449 1526029.5 32 + 115.0542 1983456.4 41 + 117.0452 310866.1 6 + 119.0604 2329576 49 + 120.0682 2851109.2 60 + 127.0542 491615.9 10 + 128.0619 3962166.8 83 + 131.0603 596517.7 12 + 132.0681 640101.6 13 + 132.0807 771081.6 16 + 139.0543 296390.2 6 + 141.0699 2580989 54 + 145.0646 427868.2 9 + 147.0557 684414.8 14 + 147.0913 317216.7 6 + 150.0465 309325.6 6 + 151.0541 1950895 41 + 152.0621 47419048 999 + 153.0659 755410.9 15 + 155.0608 461820.1 9 + 164.0623 1066655.8 22 + 165.0699 40388112 850 + 166.0774 4097353.5 86 + 167.0854 1157526.8 24 + 169.0644 2164468.8 45 + 179.0606 673789.2 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000308.txt b/Eawag/MSBNK-Eawag-EQ10000308.txt new file mode 100644 index 00000000000..6521ede2b23 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000308.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ10000308 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.649 min +MS$FOCUSED_ION: BASE_PEAK 419.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-1900000000-8be18348a328737c9e98 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.023 C5H3+ 1 63.0229 0.5 + 65.0386 C5H5+ 1 65.0386 0.09 + 66.0464 C5H6+ 1 66.0464 -0.2 + 67.0416 C4H5N+ 1 67.0417 -1 + 75.023 C6H3+ 1 75.0229 1.4 + 77.0386 C6H5+ 1 77.0386 -0.01 + 78.0339 C5H4N+ 1 78.0338 0.46 + 78.0462 C6H6+ 1 78.0464 -2.11 + 80.0492 C5H6N+ 1 80.0495 -3.08 + 89.0385 C7H5+ 1 89.0386 -0.42 + 90.0335 C6H4N+ 1 90.0338 -3.73 + 90.0462 C7H6+ 1 90.0464 -2.57 + 91.0416 C6H5N+ 1 91.0417 -0.3 + 91.0541 C7H7+ 1 91.0542 -0.92 + 92.0496 C6H6N+ 1 92.0495 1.14 + 93.0573 C6H7N+ 1 93.0573 0.16 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 102.0464 C8H6+ 1 102.0464 -0.42 + 104.0497 C7H6N+ 1 104.0495 1.85 + 105.0446 C6H5N2+ 1 105.0447 -1.47 + 115.0542 C9H7+ 1 115.0542 -0.42 + 117.0446 C7H5N2+ 1 117.0447 -0.92 + 119.0601 C7H7N2+ 1 119.0604 -1.97 + 120.0683 C7H8N2+ 1 120.0682 0.54 + 126.0464 C10H6+ 1 126.0464 -0.38 + 127.0543 C10H7+ 1 127.0542 0.35 + 128.0621 C10H8+ 1 128.0621 0 + 131.0603 C8H7N2+ 1 131.0604 -0.86 + 139.0543 C11H7+ 1 139.0542 0.42 + 141.0699 C11H9+ 1 141.0699 0.33 + 145.0645 C10H9O+ 1 145.0648 -1.78 + 150.0464 C12H6+ 1 150.0464 -0.28 + 151.0543 C12H7+ 1 151.0542 0.44 + 152.062 C12H8+ 1 152.0621 -0.05 + 155.061 C10H7N2+ 1 155.0604 4.06 + 164.0621 C13H8+ 1 164.0621 0.3 + 165.0699 C13H9+ 1 165.0699 -0.06 + 169.0649 C12H9O+ 1 169.0648 0.51 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 63.023 525308.4 14 + 65.0386 1658250.2 46 + 66.0464 628604.6 17 + 67.0416 368991.5 10 + 75.023 365273.6 10 + 77.0386 747344.6 21 + 78.0339 1833804.1 51 + 78.0462 727420 20 + 80.0492 256412.6 7 + 89.0385 524578.9 14 + 90.0335 540161.6 15 + 90.0462 204846.7 5 + 91.0416 1126249.5 31 + 91.0541 790172.8 22 + 92.0496 2260063.8 63 + 93.0573 647613.5 18 + 95.0491 593898.1 16 + 102.0464 1598821.6 45 + 104.0497 1024353.4 28 + 105.0446 2413017.5 67 + 115.0542 6607653.5 185 + 117.0446 561625.5 15 + 119.0601 1581171.9 44 + 120.0683 481253.8 13 + 126.0464 2397445.8 67 + 127.0543 731582.5 20 + 128.0621 5103028.5 143 + 131.0603 600026.8 16 + 139.0543 1622476 45 + 141.0699 1492990.5 42 + 145.0645 541146.3 15 + 150.0464 1449342 40 + 151.0543 3802879.8 107 + 152.062 33081012 931 + 155.061 431314.7 12 + 164.0621 4115494.2 115 + 165.0699 35493728 999 + 169.0649 3915341.8 110 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000309.txt b/Eawag/MSBNK-Eawag-EQ10000309.txt new file mode 100644 index 00000000000..ee2159ea470 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000309.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ10000309 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.649 min +MS$FOCUSED_ION: BASE_PEAK 419.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-2900000000-28597fb26f6702684d60 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.17 + 65.0386 C5H5+ 1 65.0386 -0.03 + 66.0465 C5H6+ 1 66.0464 0.96 + 75.0229 C6H3+ 1 75.0229 -0.63 + 77.0387 C6H5+ 1 77.0386 1.28 + 78.0339 C5H4N+ 1 78.0338 0.46 + 78.0465 C6H6+ 1 78.0464 0.82 + 80.0496 C5H6N+ 1 80.0495 1.4 + 89.0385 C7H5+ 1 89.0386 -0.76 + 90.0339 C6H4N+ 1 90.0338 0.68 + 91.0414 C6H5N+ 1 91.0417 -2.31 + 91.054 C7H7+ 1 91.0542 -2.59 + 92.0495 C6H6N+ 1 92.0495 -0.18 + 95.0492 C6H7O+ 1 95.0491 0.34 + 102.0464 C8H6+ 1 102.0464 0.18 + 104.0494 C7H6N+ 1 104.0495 -0.79 + 105.0445 C6H5N2+ 1 105.0447 -1.76 + 115.0542 C9H7+ 1 115.0542 -0.15 + 117.0448 C7H5N2+ 1 117.0447 0.32 + 119.0606 C7H7N2+ 1 119.0604 2.26 + 125.0388 C10H5+ 1 125.0386 1.55 + 126.0464 C10H6+ 1 126.0464 -0.14 + 127.0545 C10H7+ 1 127.0542 1.91 + 128.0622 C10H8+ 1 128.0621 1.19 + 139.0543 C11H7+ 1 139.0542 0.64 + 141.0702 C11H9+ 1 141.0699 2.28 + 145.0653 C10H9O+ 1 145.0648 3.59 + 150.0465 C12H6+ 1 150.0464 0.43 + 151.0543 C12H7+ 1 151.0542 0.54 + 152.062 C12H8+ 1 152.0621 -0.05 + 155.0603 C10H7N2+ 1 155.0604 -0.17 + 163.0545 C13H7+ 1 163.0542 1.59 + 164.0621 C13H8+ 1 164.0621 0.02 + 165.0699 C13H9+ 1 165.0699 -0.06 + 166.0737 C8H10N2O2+ 1 166.0737 0.38 + 169.0646 C12H9O+ 1 169.0648 -1.02 + 179.0606 C12H7N2+ 1 179.0604 1.28 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 63.0229 1821809.6 107 + 65.0386 2626612.2 155 + 66.0465 456783.2 27 + 75.0229 826417.1 48 + 77.0387 1253697.2 74 + 78.0339 2604078.8 154 + 78.0465 2024820.8 119 + 80.0496 424965.3 25 + 89.0385 1651792.2 97 + 90.0339 848409.5 50 + 91.0414 476584.9 28 + 91.054 892095.8 52 + 92.0495 1418952.2 84 + 95.0492 1151541.2 68 + 102.0464 3865907.5 229 + 104.0494 567969.1 33 + 105.0445 1387886.9 82 + 115.0542 7747908 459 + 117.0448 178894 10 + 119.0606 701622.4 41 + 125.0388 485483.1 28 + 126.0464 4656601 275 + 127.0545 748938.3 44 + 128.0622 3265454 193 + 139.0543 2977794.8 176 + 141.0702 582897.9 34 + 145.0653 431383.5 25 + 150.0465 3625033.8 214 + 151.0543 2558620.8 151 + 152.062 11558161 684 + 155.0603 184922.7 10 + 163.0545 3091600.8 183 + 164.0621 5061273.5 299 + 165.0699 16857454 999 + 166.0737 307497.1 18 + 169.0646 5108592.5 302 + 179.0606 1464380.8 86 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000351.txt b/Eawag/MSBNK-Eawag-EQ10000351.txt new file mode 100644 index 00000000000..7697ccadaf4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000351.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10000351 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.659 min +MS$FOCUSED_ION: BASE_PEAK 417.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0010900000-0f9eb83942ab6affac13 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 223.1088 C11H15N2O3- 1 223.1088 0.03 + 245.129 C14H17N2O2- 1 245.1296 -2.23 + 373.194 C24H25N2O2- 1 373.1922 4.96 + 417.182 C25H25N2O4- 1 417.182 -0.07 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 223.1088 4697376 123 + 245.129 109408.8 2 + 373.194 299383.3 7 + 417.182 38012880 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000352.txt b/Eawag/MSBNK-Eawag-EQ10000352.txt new file mode 100644 index 00000000000..260b3bce779 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000352.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10000352 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.659 min +MS$FOCUSED_ION: BASE_PEAK 417.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0290000000-b971b08e801b9ab39254 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0693 C7H8N2- 1 120.0693 -0.24 + 164.0956 C9H12N2O- 1 164.0955 0.43 + 179.119 C10H15N2O- 1 179.119 -0.02 + 193.0659 C14H9O- 1 193.0659 0.15 + 194.0691 C9H10N2O3- 1 194.0697 -2.93 + 217.1354 C13H17N2O- 1 217.1346 3.47 + 223.1088 C11H15N2O3- 1 223.1088 0.03 + 245.1293 C14H17N2O2- 1 245.1296 -0.93 + 314.142 C21H18N2O- 1 314.1425 -1.47 + 373.1918 C24H25N2O2- 1 373.1922 -1.01 + 417.182 C25H25N2O4- 1 417.182 0.08 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 120.0693 456922.3 21 + 164.0956 192885.4 8 + 179.119 2400197 111 + 193.0659 3992027.5 185 + 194.0691 134409.2 6 + 217.1354 227824.5 10 + 223.1088 21540862 999 + 245.1293 1163107.5 53 + 314.142 78905.4 3 + 373.1918 1831555 84 + 417.182 1449849.8 67 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000353.txt b/Eawag/MSBNK-Eawag-EQ10000353.txt new file mode 100644 index 00000000000..48197da09df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000353.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10000353 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.659 min +MS$FOCUSED_ION: BASE_PEAK 417.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0920000000-feee94c597702099014c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0613 C7H7N2- 1 119.0615 -1.09 + 120.0693 C7H8N2- 1 120.0693 -0.12 + 158.0844 C10H10N2- 1 158.0849 -3.71 + 164.0955 C9H12N2O- 1 164.0955 -0.22 + 179.119 C10H15N2O- 1 179.119 -0.02 + 186.0795 C11H10N2O- 1 186.0799 -1.97 + 193.0659 C14H9O- 1 193.0659 0.15 + 194.0688 C9H10N2O3- 1 194.0697 -4.74 + 217.134 C13H17N2O- 1 217.1346 -2.79 + 223.1089 C11H15N2O3- 1 223.1088 0.17 + 245.1294 C14H17N2O2- 1 245.1296 -0.55 + 313.1339 C21H17N2O- 1 313.1346 -2.22 + 314.1417 C21H18N2O- 1 314.1425 -2.44 + 373.1907 C24H25N2O2- 1 373.1922 -3.79 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 119.0613 503091.9 84 + 120.0693 5921419 999 + 158.0844 40387.3 6 + 164.0955 2236318.8 377 + 179.119 5062200.5 854 + 186.0795 425907.3 71 + 193.0659 5423701.5 915 + 194.0688 227121.4 38 + 217.134 249482.2 42 + 223.1089 5773292.5 974 + 245.1294 484661.5 81 + 313.1339 141868.4 23 + 314.1417 93756.5 15 + 373.1907 46938.4 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000354.txt b/Eawag/MSBNK-Eawag-EQ10000354.txt new file mode 100644 index 00000000000..72edc432838 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000354.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10000354 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.659 min +MS$FOCUSED_ION: BASE_PEAK 417.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-d2292c0140ef8f0a077e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0614 C7H7N2- 1 119.0615 -0.38 + 120.0693 C7H8N2- 1 120.0693 -0.31 + 157.0773 C10H9N2- 1 157.0771 0.91 + 158.0847 C10H10N2- 1 158.0849 -1.39 + 164.0954 C9H12N2O- 1 164.0955 -0.5 + 179.119 C10H15N2O- 1 179.119 0.24 + 185.0718 C11H9N2O- 1 185.072 -1.09 + 186.0793 C11H10N2O- 1 186.0799 -3.2 + 193.0658 C14H9O- 1 193.0659 -0.49 + 194.0692 C9H10N2O3- 1 194.0697 -2.46 + 223.1089 C11H15N2O3- 1 223.1088 0.44 + 313.1336 C21H17N2O- 1 313.1346 -3.39 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 119.0614 1599874.8 264 + 120.0693 6040672 999 + 157.0773 57659.1 9 + 158.0847 122221.4 20 + 164.0954 2445856.8 404 + 179.119 967525.4 160 + 185.0718 369429.2 61 + 186.0793 353115.6 58 + 193.0658 2338039 386 + 194.0692 72155.4 11 + 223.1089 434798.3 71 + 313.1336 167177.7 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000355.txt b/Eawag/MSBNK-Eawag-EQ10000355.txt new file mode 100644 index 00000000000..f7745ba1723 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000355.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10000355 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.659 min +MS$FOCUSED_ION: BASE_PEAK 417.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01b9-0900000000-f7e5603dd2f48cc13bba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0385 C6H4N2- 1 104.038 4.71 + 119.0615 C7H7N2- 1 119.0615 0 + 120.0693 C7H8N2- 1 120.0693 0.14 + 157.0772 C10H9N2- 1 157.0771 0.23 + 158.0856 C10H10N2- 1 158.0849 3.82 + 164.0954 C9H12N2O- 1 164.0955 -0.59 + 179.1184 C10H15N2O- 1 179.119 -3 + 185.0719 C11H9N2O- 1 185.072 -0.68 + 186.0798 C11H10N2O- 1 186.0799 -0.17 + 193.0661 C14H9O- 1 193.0659 0.86 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 104.0385 49134.5 16 + 119.0615 2987636 999 + 120.0693 2103799.2 703 + 157.0772 197337 65 + 158.0856 91562.1 30 + 164.0954 790342.6 264 + 179.1184 73535.7 24 + 185.0719 681636.1 227 + 186.0798 174450 58 + 193.0661 534951.4 178 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000356.txt b/Eawag/MSBNK-Eawag-EQ10000356.txt new file mode 100644 index 00000000000..5c1da48634c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000356.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10000356 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.659 min +MS$FOCUSED_ION: BASE_PEAK 417.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-fc480e73fc9ae2702947 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0614 C7H7N2- 1 119.0615 -0.51 + 120.0694 C7H8N2- 1 120.0693 0.9 + 157.0772 C10H9N2- 1 157.0771 0.62 + 164.096 C9H12N2O- 1 164.0955 2.94 + 185.0718 C11H9N2O- 1 185.072 -1.01 + 193.066 C14H9O- 1 193.0659 0.38 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 119.0614 3385916.5 999 + 120.0694 436171.7 128 + 157.0772 162652.7 47 + 164.096 139466.1 41 + 185.0718 602545.8 177 + 193.066 78060.4 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000357.txt b/Eawag/MSBNK-Eawag-EQ10000357.txt new file mode 100644 index 00000000000..3d3127eaa3f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000357.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10000357 +RECORD_TITLE: BIBR1654; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100003 +CH$NAME: BIBR1654 +CH$NAME: 5-[2-methoxyethyl(methyl)amino]-2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H26N2O4 +CH$EXACT_MASS: 418.189257312 +CH$SMILES: COCCN(C)C1=CC=C(NC(=O)\C=C(/C)C2=CC3=CC=CC=C3C=C2)C(=C1)C(O)=O +CH$IUPAC: InChI=1S/C25H26N2O4/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(28)26-23-11-10-21(16-22(23)25(29)30)27(2)12-13-31-3/h4-11,14-16H,12-13H2,1-3H3,(H,26,28)(H,29,30)/b17-14+ +CH$LINK: PUBCHEM CID:171349713 +CH$LINK: INCHIKEY AYOXISJSEZGZPR-SAPNQHFASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.659 min +MS$FOCUSED_ION: BASE_PEAK 417.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-71374db903f83c20b69f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0614 C7H7N2- 1 119.0615 -0.25 + 157.0778 C10H9N2- 1 157.0771 4.31 + 185.0724 C11H9N2O- 1 185.072 2.04 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 119.0614 1630496.2 999 + 157.0778 94717.3 58 + 185.0724 124946.2 76 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000601.txt b/Eawag/MSBNK-Eawag-EQ10000601.txt new file mode 100644 index 00000000000..c633e78fda1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000601.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10000601 +RECORD_TITLE: BI-5756; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100006 +CH$NAME: BI-5756 +CH$NAME: CID 53468799 +CH$NAME: (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@H](OC3(CCOCC3)C2=C2[C@@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m0/s1 +CH$LINK: PUBCHEM CID:53468799 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-YADARESESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.006 min +MS$FOCUSED_ION: BASE_PEAK 476.2402 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000900000-ad200a9690e237478d3a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 476.2406 C27H33F3NO3+ 1 476.2407 -0.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 476.2406 2540180480 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000602.txt b/Eawag/MSBNK-Eawag-EQ10000602.txt new file mode 100644 index 00000000000..e255d96879e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000602.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10000602 +RECORD_TITLE: BI-5756; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100006 +CH$NAME: BI-5756 +CH$NAME: CID 53468799 +CH$NAME: (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@H](OC3(CCOCC3)C2=C2[C@@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m0/s1 +CH$LINK: PUBCHEM CID:53468799 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-YADARESESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.006 min +MS$FOCUSED_ION: BASE_PEAK 476.2402 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000900000-ad200a9690e237478d3a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 476.2406 C27H33F3NO3+ 1 476.2407 -0.28 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 476.2406 2303629568 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000603.txt b/Eawag/MSBNK-Eawag-EQ10000603.txt new file mode 100644 index 00000000000..2b31019acc2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000603.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10000603 +RECORD_TITLE: BI-5756; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100006 +CH$NAME: BI-5756 +CH$NAME: CID 53468799 +CH$NAME: (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@H](OC3(CCOCC3)C2=C2[C@@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m0/s1 +CH$LINK: PUBCHEM CID:53468799 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-YADARESESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.006 min +MS$FOCUSED_ION: BASE_PEAK 476.2402 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000900000-1525985924dc8d86e9f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 205.1458 C13H19NO+ 1 205.1461 -1.33 + 362.1742 C21H23F3NO+ 2 362.1726 4.36 + 376.1891 C22H25F3NO+ 2 376.1883 2.14 + 377.197 C22H26F3NO+ 2 377.1961 2.27 + 402.2042 C24H27F3NO+ 2 402.2039 0.79 + 414.205 C25H27F3NO+ 2 414.2039 2.71 + 432.2144 C25H29F3NO2+ 1 432.2145 -0.2 + 448.2453 C26H33F3NO2+ 1 448.2458 -1.15 + 458.2283 C27H31F3NO2+ 1 458.2301 -4.12 + 476.2406 C27H33F3NO3+ 1 476.2407 -0.22 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 205.1458 4496014.5 2 + 362.1742 11045710 6 + 376.1891 7346786 4 + 377.197 7233478 4 + 402.2042 11930144 6 + 414.205 4672206 2 + 432.2144 12720210 7 + 448.2453 104200488 60 + 458.2283 28229646 16 + 476.2406 1710702592 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000604.txt b/Eawag/MSBNK-Eawag-EQ10000604.txt new file mode 100644 index 00000000000..1427700fb29 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000604.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ10000604 +RECORD_TITLE: BI-5756; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100006 +CH$NAME: BI-5756 +CH$NAME: CID 53468799 +CH$NAME: (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@H](OC3(CCOCC3)C2=C2[C@@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m0/s1 +CH$LINK: PUBCHEM CID:53468799 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-YADARESESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.006 min +MS$FOCUSED_ION: BASE_PEAK 476.2402 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004j-0013900000-a767e806bec6621d41ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 203.13 C13H17NO+ 1 203.1305 -2.05 + 205.1463 C13H19NO+ 2 205.1461 0.9 + 218.1543 C14H20NO+ 2 218.1539 1.83 + 230.1535 C15H20NO+ 1 230.1539 -1.71 + 232.1696 C15H22NO+ 2 232.1696 0.11 + 244.1697 C16H22NO+ 2 244.1696 0.26 + 246.1851 C16H24NO+ 1 246.1852 -0.65 + 272.1636 C17H22NO2+ 1 272.1645 -3.47 + 330.1463 C20H19F3N+ 1 330.1464 -0.41 + 348.1569 C20H21F3NO+ 2 348.157 -0.09 + 349.1656 C22H23NO3+ 2 349.1672 -4.67 + 362.1724 C21H23F3NO+ 2 362.1726 -0.53 + 376.1899 C22H25F3NO+ 2 376.1883 4.41 + 377.1965 C22H26F3NO+ 2 377.1961 0.97 + 378.2035 C22H27F3NO+ 2 378.2039 -1 + 402.2049 C24H27F3NO+ 2 402.2039 2.46 + 404.2222 C26H30NO3+ 1 404.222 0.5 + 412.1885 C25H25F3NO+ 1 412.1883 0.49 + 432.2161 C25H29F3NO2+ 1 432.2145 3.76 + 448.246 C26H33F3NO2+ 1 448.2458 0.55 + 458.2288 C27H31F3NO2+ 1 458.2301 -2.85 + 476.2409 C27H33F3NO3+ 1 476.2407 0.48 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 203.13 7528330.5 27 + 205.1463 19623724 72 + 218.1543 13247543 48 + 230.1535 6646902.5 24 + 232.1696 11713908 43 + 244.1697 8511361 31 + 246.1851 21471386 79 + 272.1636 17222964 63 + 330.1463 6293732.5 23 + 348.1569 36719636 135 + 349.1656 37650644 138 + 362.1724 77530048 286 + 376.1899 59047408 217 + 377.1965 9233706 34 + 378.2035 9676815 35 + 402.2049 51218176 189 + 404.2222 39890056 147 + 412.1885 13303623 49 + 432.2161 20893694 77 + 448.246 164318976 606 + 458.2288 32732230 120 + 476.2409 270667808 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000605.txt b/Eawag/MSBNK-Eawag-EQ10000605.txt new file mode 100644 index 00000000000..1ae2361154a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000605.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ10000605 +RECORD_TITLE: BI-5756; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100006 +CH$NAME: BI-5756 +CH$NAME: CID 53468799 +CH$NAME: (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@H](OC3(CCOCC3)C2=C2[C@@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m0/s1 +CH$LINK: PUBCHEM CID:53468799 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-YADARESESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.006 min +MS$FOCUSED_ION: BASE_PEAK 476.2402 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dj-0039000000-7859c5527b7b3362afbd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0494 C5H7O+ 1 83.0491 2.55 + 186.1277 C13H16N+ 1 186.1277 -0.16 + 188.1441 C13H18N+ 2 188.1434 3.76 + 200.1437 C14H18N+ 2 200.1434 1.65 + 202.1234 C13H16NO+ 2 202.1226 3.97 + 202.16 C11H21FNO+ 2 202.1602 -1.05 + 205.1464 C13H19NO+ 2 205.1461 1.2 + 212.1436 C15H18N+ 2 212.1434 1.05 + 214.1591 C15H20N+ 2 214.159 0.35 + 216.1386 C14H18NO+ 2 216.1383 1.54 + 218.1537 C14H20NO+ 1 218.1539 -1.1 + 228.1394 C12H19FNO2+ 1 228.1394 0 + 228.1751 C13H23FNO+ 2 228.1758 -3.12 + 230.1539 C15H20NO+ 1 230.1539 -0.18 + 232.1692 C15H22NO+ 1 232.1696 -1.8 + 244.1701 C16H22NO+ 2 244.1696 1.88 + 246.1845 C16H24NO+ 1 246.1852 -3.13 + 272.1639 C17H22NO2+ 1 272.1645 -2.23 + 290.1141 C17H15F3N+ 1 290.1151 -3.57 + 318.1468 C19H19F3N+ 1 318.1464 1.07 + 330.1463 C20H19F3N+ 1 330.1464 -0.23 + 334.1405 C22H18F2N+ 2 334.1402 0.98 + 346.1396 C23H18F2N+ 2 346.1402 -1.66 + 348.1569 C20H21F3NO+ 2 348.157 -0.09 + 349.1665 C22H23NO3+ 2 349.1672 -2.05 + 360.1539 C21H22F2O3+ 1 360.1532 2.09 + 362.1734 C21H23F3NO+ 2 362.1726 2.08 + 370.1781 C23H23F3N+ 1 370.1777 1.18 + 376.1897 C22H25F3NO+ 2 376.1883 3.76 + 386.1701 C26H22F2N+ 2 386.1715 -3.55 + 388.1881 C26H24F2N+ 2 388.1871 2.38 + 414.2036 C25H27F3NO+ 1 414.2039 -0.82 + 476.2411 C27H33F3NO3+ 1 476.2407 0.81 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 83.0494 4423041.5 49 + 186.1277 3716583.8 41 + 188.1441 6518730.5 72 + 200.1437 7880344 87 + 202.1234 5302599.5 59 + 202.16 4984306 55 + 205.1464 14971417 166 + 212.1436 6937120.5 77 + 214.1591 9879558 110 + 216.1386 7577884.5 84 + 218.1537 11587013 129 + 228.1394 12111606 135 + 228.1751 9303058 103 + 230.1539 12722619 141 + 232.1692 13012465 145 + 244.1701 19787930 220 + 246.1845 18098390 201 + 272.1639 13757463 153 + 290.1141 5552951 61 + 318.1468 6480181.5 72 + 330.1463 12958341 144 + 334.1405 15063001 167 + 346.1396 35026412 390 + 348.1569 57475536 640 + 349.1665 11594147 129 + 360.1539 51447060 573 + 362.1734 89620864 999 + 370.1781 14718339 164 + 376.1897 67499848 752 + 386.1701 15592705 173 + 388.1881 16601840 185 + 414.2036 12448577 138 + 476.2411 5013632 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000607.txt b/Eawag/MSBNK-Eawag-EQ10000607.txt new file mode 100644 index 00000000000..84a679a09d9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000607.txt @@ -0,0 +1,177 @@ +ACCESSION: MSBNK-Eawag-EQ10000607 +RECORD_TITLE: BI-5756; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100006 +CH$NAME: BI-5756 +CH$NAME: CID 53468799 +CH$NAME: (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@H](OC3(CCOCC3)C2=C2[C@@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m0/s1 +CH$LINK: PUBCHEM CID:53468799 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-YADARESESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.006 min +MS$FOCUSED_ION: BASE_PEAK 476.2402 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dj-0953000000-5363ae5a0bb2d4f891bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.53 + 79.0543 C6H7+ 1 79.0542 1.05 + 83.0491 C5H7O+ 1 83.0491 -0.3 + 91.0541 C7H7+ 1 91.0542 -1.17 + 106.0655 C7H8N+ 1 106.0651 3.07 + 109.0446 C7H6F+ 1 109.0448 -2.19 + 115.0546 C9H7+ 1 115.0542 3.1 + 117.0568 C8H7N+ 1 117.0573 -4.47 + 118.0652 C8H8N+ 1 118.0651 0.37 + 120.0811 C8H10N+ 1 120.0808 2.29 + 128.062 C10H8+ 1 128.0621 -0.48 + 129.0695 C10H9+ 1 129.0699 -3.3 + 130.0651 C9H8N+ 1 130.0651 -0.54 + 131.0731 C9H9N+ 1 131.073 1.1 + 132.0813 C9H10N+ 1 132.0808 3.64 + 134.0965 C9H12N+ 1 134.0964 0.88 + 141.0701 C11H9+ 1 141.0699 1.63 + 143.073 C10H9N+ 1 143.073 0.48 + 144.0805 C10H10N+ 1 144.0808 -2.06 + 146.0966 C10H12N+ 1 146.0964 1.14 + 156.0807 C11H10N+ 1 156.0808 -0.56 + 157.0886 C11H11N+ 1 157.0886 0.04 + 158.0963 C11H12N+ 1 158.0964 -0.52 + 159.0415 C8H6F3+ 1 159.0416 -0.4 + 165.0705 C13H9+ 2 165.0699 3.82 + 167.0728 C12H9N+ 1 167.073 -1.2 + 170.0964 C12H12N+ 1 170.0964 -0.41 + 172.0758 C11H10NO+ 1 172.0757 0.92 + 172.1119 C12H14N+ 1 172.1121 -0.81 + 174.0918 C11H12NO+ 2 174.0913 2.61 + 178.0778 C14H10+ 1 178.0777 0.82 + 180.0816 C13H10N+ 2 180.0808 4.75 + 182.0968 C13H12N+ 2 182.0964 1.96 + 184.1119 C13H14N+ 1 184.1121 -0.94 + 186.1268 C13H16N+ 1 186.1277 -5 + 193.0894 C14H11N+ 2 193.0886 3.89 + 194.0967 C14H12N+ 2 194.0964 1.37 + 196.1121 C14H14N+ 1 196.1121 -0.01 + 198.1278 C14H16N+ 1 198.1277 0.56 + 206.0964 C15H12N+ 1 206.0964 -0.25 + 210.1284 C15H16N+ 2 210.1277 3 + 214.1233 C14H16NO+ 2 214.1226 3.1 + 216.1385 C14H18NO+ 2 216.1383 0.77 + 217.0891 C16H11N+ 2 217.0886 2.2 + 230.1541 C15H20NO+ 2 230.1539 0.48 + 244.1137 C15H15FNO+ 2 244.1132 1.91 + 261.0764 C15H10F3N+ 1 261.076 1.7 + 262.0838 C15H11F3N+ 1 262.0838 0.14 + 274.0846 C16H11F3N+ 1 274.0838 2.82 + 275.0913 C16H12F3N+ 1 275.0916 -1.12 + 276.1007 C16H13F3N+ 2 276.0995 4.48 + 285.0771 C19H11NO2+ 2 285.0784 -4.51 + 286.0842 C17H11F3N+ 1 286.0838 1.24 + 288.1 C17H13F3N+ 1 288.0995 1.89 + 290.0794 C16H11F3NO+ 1 290.0787 2.24 + 290.1155 C17H15F3N+ 1 290.1151 1.37 + 298.0835 C18H11F3N+ 1 298.0838 -1.14 + 299.0924 C18H12F3N+ 1 299.0916 2.7 + 300.1002 C18H13F3N+ 1 300.0995 2.35 + 302.1157 C18H15F3N+ 1 302.1151 1.95 + 312.1004 C19H13F3N+ 2 312.0995 2.88 + 314.1153 C19H15F3N+ 1 314.1151 0.55 + 316.1331 C21H18NO2+ 2 316.1332 -0.41 + 326.1153 C20H15F3N+ 1 326.1151 0.56 + 328.132 C22H18NO2+ 2 328.1332 -3.8 + 338.115 C21H15F3N+ 1 338.1151 -0.41 + 340.1318 C23H18NO2+ 2 340.1332 -4.16 +PK$NUM_PEAK: 67 +PK$PEAK: m/z int. rel.int. + 55.0542 4827620.5 216 + 79.0543 8919853 399 + 83.0491 4924182.5 220 + 91.0541 9378980 419 + 106.0655 7065379.5 316 + 109.0446 4903929 219 + 115.0546 9798337 438 + 117.0568 7786188 348 + 118.0652 7129050.5 319 + 120.0811 5736345.5 256 + 128.062 5018636 224 + 129.0695 5699544.5 255 + 130.0651 19023862 851 + 131.0731 14731288 659 + 132.0813 13403729 599 + 134.0965 6412280.5 286 + 141.0701 4965189 222 + 143.073 9649149 431 + 144.0805 16378937 732 + 146.0966 17123082 766 + 156.0807 10880083 486 + 157.0886 12347265 552 + 158.0963 10508847 470 + 159.0415 11542353 516 + 165.0705 12244176 547 + 167.0728 6314736 282 + 170.0964 13109432 586 + 172.0758 9935041 444 + 172.1119 10903802 487 + 174.0918 4602827.5 205 + 178.0778 4178032.8 186 + 180.0816 6086361.5 272 + 182.0968 12336014 552 + 184.1119 8906449 398 + 186.1268 5712729 255 + 193.0894 7876382 352 + 194.0967 9433181 422 + 196.1121 9768735 437 + 198.1278 7207969.5 322 + 206.0964 6140985 274 + 210.1284 9915359 443 + 214.1233 5219958.5 233 + 216.1385 4828883.5 216 + 217.0891 5524224.5 247 + 230.1541 6169885 276 + 244.1137 5114062.5 228 + 261.0764 13977148 625 + 262.0838 22325352 999 + 274.0846 16190359 724 + 275.0913 10769718 481 + 276.1007 14737313 659 + 285.0771 6746049 301 + 286.0842 11264396 504 + 288.1 15423814 690 + 290.0794 14650986 655 + 290.1155 4292858.5 192 + 298.0835 17370548 777 + 299.0924 10060429 450 + 300.1002 15981667 715 + 302.1157 8476571 379 + 312.1004 18818900 842 + 314.1153 16457250 736 + 316.1331 8432833 377 + 326.1153 15398494 689 + 328.132 13731308 614 + 338.115 4539500 203 + 340.1318 10114709 452 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000608.txt b/Eawag/MSBNK-Eawag-EQ10000608.txt new file mode 100644 index 00000000000..40f1d6b8e90 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000608.txt @@ -0,0 +1,163 @@ +ACCESSION: MSBNK-Eawag-EQ10000608 +RECORD_TITLE: BI-5756; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100006 +CH$NAME: BI-5756 +CH$NAME: CID 53468799 +CH$NAME: (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@H](OC3(CCOCC3)C2=C2[C@@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m0/s1 +CH$LINK: PUBCHEM CID:53468799 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-YADARESESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.006 min +MS$FOCUSED_ION: BASE_PEAK 476.2402 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-1920000000-5da2015e79aebb5769b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.26 + 77.0387 C6H5+ 1 77.0386 0.98 + 79.0542 C6H7+ 1 79.0542 -0.69 + 91.0543 C7H7+ 1 91.0542 0.93 + 95.0492 C6H7O+ 1 95.0491 0.34 + 103.0542 C8H7+ 1 103.0542 -0.62 + 109.0446 C7H6F+ 1 109.0448 -2.33 + 115.0545 C9H7+ 1 115.0542 2.5 + 116.0493 C8H6N+ 1 116.0495 -1.43 + 117.057 C8H7N+ 1 117.0573 -2.64 + 118.0648 C8H8N+ 1 118.0651 -3.12 + 120.0807 C8H10N+ 1 120.0808 -0.5 + 128.0617 C10H8+ 1 128.0621 -2.74 + 129.0694 C10H9+ 1 129.0699 -3.77 + 130.065 C9H8N+ 1 130.0651 -0.66 + 131.073 C9H9N+ 1 131.073 0.75 + 132.0808 C9H10N+ 1 132.0808 0.18 + 133.0446 C9H6F+ 1 133.0448 -1.85 + 141.0703 C11H9+ 2 141.0699 3.25 + 142.0652 C10H8N+ 1 142.0651 0.68 + 143.0726 C10H9N+ 1 143.073 -2.19 + 144.0811 C10H10N+ 1 144.0808 2.5 + 146.0968 C10H12N+ 1 146.0964 2.5 + 152.0622 C12H8+ 1 152.0621 0.65 + 153.0703 C9H10FO+ 2 153.071 -4.81 + 154.065 C11H8N+ 1 154.0651 -0.99 + 155.0732 C11H9N+ 1 155.073 1.39 + 156.0807 C11H10N+ 1 156.0808 -0.17 + 158.0966 C11H12N+ 1 158.0964 0.83 + 165.0698 C13H9+ 1 165.0699 -0.61 + 167.0727 C12H9N+ 1 167.073 -1.47 + 168.0809 C12H10N+ 1 168.0808 0.64 + 170.0966 C12H12N+ 1 170.0964 0.76 + 172.0758 C11H10NO+ 1 172.0757 0.48 + 172.1121 C12H14N+ 1 172.1121 0.07 + 178.0777 C14H10+ 1 178.0777 -0.04 + 180.0807 C13H10N+ 1 180.0808 -0.25 + 181.0885 C13H11N+ 1 181.0886 -0.74 + 182.0959 C13H12N+ 1 182.0964 -3.07 + 189.0695 C15H9+ 1 189.0699 -1.83 + 191.0727 C14H9N+ 1 191.073 -1.37 + 192.0805 C14H10N+ 1 192.0808 -1.19 + 193.0885 C14H11N+ 1 193.0886 -0.45 + 194.0958 C14H12N+ 1 194.0964 -3.34 + 196.1128 C14H14N+ 2 196.1121 3.65 + 202.078 C16H10+ 2 202.0777 1.71 + 204.0811 C15H10N+ 2 204.0808 1.59 + 206.0959 C15H12N+ 1 206.0964 -2.7 + 216.0811 C16H10N+ 2 216.0808 1.5 + 217.0882 C16H11N+ 1 217.0886 -1.94 + 230.0972 C17H12N+ 2 230.0964 3.22 + 233.0566 C14H8F3+ 1 233.0573 -2.73 + 244.1125 C15H15FNO+ 2 244.1132 -3.09 + 260.0682 C15H9F3N+ 1 260.0682 0 + 261.076 C15H10F3N+ 1 261.076 0.07 + 298.0839 C18H11F3N+ 1 298.0838 0.29 + 299.0916 C18H12F3N+ 1 299.0916 -0.05 + 300.0991 C18H13F3N+ 1 300.0995 -1.21 + 312.0997 C19H13F3N+ 1 312.0995 0.73 + 326.1154 C20H15F3N+ 1 326.1151 0.75 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191.0727 11596783 354 + 192.0805 8375614.5 256 + 193.0885 12337575 377 + 194.0958 15128307 462 + 196.1128 4499526.5 137 + 202.078 11273801 344 + 204.0811 12608092 385 + 206.0959 8455458 258 + 216.0811 9033486 276 + 217.0882 10410325 318 + 230.0972 9065926 277 + 233.0566 9101306 278 + 244.1125 7540893.5 230 + 260.0682 4862372 148 + 261.076 7086767.5 216 + 298.0839 14062542 430 + 299.0916 5962661.5 182 + 300.0991 7579832 231 + 312.0997 13202414 403 + 326.1154 6332636 193 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000609.txt b/Eawag/MSBNK-Eawag-EQ10000609.txt new file mode 100644 index 00000000000..4bfeb15c074 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000609.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ10000609 +RECORD_TITLE: BI-5756; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100006 +CH$NAME: BI-5756 +CH$NAME: CID 53468799 +CH$NAME: (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@H](OC3(CCOCC3)C2=C2[C@@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m0/s1 +CH$LINK: PUBCHEM CID:53468799 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-YADARESESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.006 min +MS$FOCUSED_ION: BASE_PEAK 476.2402 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-1910000000-6393568797ffeab351cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.73 + 77.0385 C6H5+ 1 77.0386 -0.51 + 79.0545 C6H7+ 1 79.0542 3.27 + 91.0543 C7H7+ 1 91.0542 1.18 + 95.0492 C6H7O+ 1 95.0491 0.9 + 103.0541 C8H7+ 1 103.0542 -1.36 + 106.0651 C7H8N+ 1 106.0651 -0.03 + 109.0447 C7H6F+ 1 109.0448 -1 + 115.0542 C9H7+ 1 115.0542 -0.28 + 116.0496 C8H6N+ 1 116.0495 0.81 + 117.0572 C8H7N+ 1 117.0573 -1.21 + 118.065 C8H8N+ 1 118.0651 -0.86 + 128.062 C10H8+ 1 128.0621 -0.36 + 129.0697 C10H9+ 1 129.0699 -1.53 + 130.0653 C9H8N+ 1 130.0651 0.98 + 131.0732 C9H9N+ 1 131.073 2.03 + 133.0449 C9H6F+ 1 133.0448 0.55 + 141.0696 C11H9+ 1 141.0699 -1.94 + 142.065 C10H8N+ 1 142.0651 -1.04 + 143.073 C10H9N+ 1 143.073 0.58 + 144.0808 C10H10N+ 1 144.0808 0.27 + 152.0622 C12H8+ 1 152.0621 0.65 + 154.065 C11H8N+ 1 154.0651 -0.79 + 156.0811 C11H10N+ 1 156.0808 2.18 + 157.0885 C11H11N+ 1 157.0886 -0.44 + 165.07 C13H9+ 1 165.0699 0.59 + 167.0726 C12H9N+ 1 167.073 -2.29 + 168.0811 C12H10N+ 2 168.0808 2.19 + 180.0809 C13H10N+ 1 180.0808 0.77 + 181.0878 C13H11N+ 1 181.0886 -4.45 + 182.0969 C13H12N+ 2 182.0964 2.38 + 189.07 C15H9+ 1 189.0699 0.59 + 191.0731 C14H9N+ 1 191.073 0.95 + 192.0811 C14H10N+ 2 192.0808 1.83 + 193.0883 C14H11N+ 1 193.0886 -1.64 + 194.097 C14H12N+ 2 194.0964 3.18 + 204.0807 C15H10N+ 1 204.0808 -0.21 + 216.0811 C16H10N+ 2 216.0808 1.35 + 217.0883 C16H11N+ 1 217.0886 -1.17 + 230.0964 C17H12N+ 1 230.0964 -0.1 + 241.089 C15H12FNO+ 2 241.0897 -3.24 + 272.0683 C16H9F3N+ 1 272.0682 0.57 + 298.0838 C18H11F3N+ 1 298.0838 -0.01 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 65.0385 21426596 518 + 77.0385 21822982 527 + 79.0545 5208047.5 125 + 91.0543 29601222 715 + 95.0492 24777562 599 + 103.0541 18263828 441 + 106.0651 4740783 114 + 109.0447 17384308 420 + 115.0542 41304156 999 + 116.0496 9303140 225 + 117.0572 26010112 629 + 118.065 8981606 217 + 128.062 22690714 548 + 129.0697 5622918 135 + 130.0653 35295312 853 + 131.0732 10002765 241 + 133.0449 7743896 187 + 141.0696 4008172.5 96 + 142.065 8457669 204 + 143.073 13956009 337 + 144.0808 14825901 358 + 152.0622 38515752 931 + 154.065 14466887 349 + 156.0811 14539572 351 + 157.0885 7667308.5 185 + 165.07 39739840 961 + 167.0726 23575336 570 + 168.0811 9735193 235 + 180.0809 13999501 338 + 181.0878 3859288.5 93 + 182.0969 3999238.2 96 + 189.07 16923820 409 + 191.0731 14160661 342 + 192.0811 8590100 207 + 193.0883 6406382 154 + 194.097 9664575 233 + 204.0807 16174006 391 + 216.0811 11042620 267 + 217.0883 8612966 208 + 230.0964 9970751 241 + 241.089 12002015 290 + 272.0683 5463617 132 + 298.0838 3480592.2 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000701.txt b/Eawag/MSBNK-Eawag-EQ10000701.txt new file mode 100644 index 00000000000..389b30e73bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000701.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10000701 +RECORD_TITLE: BI-9534; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100007 +CH$NAME: BI-9534 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H28N4O3 +CH$EXACT_MASS: 420.216140756 +CH$SMILES: CC(=O)N(CC1=CC=CC=C1)[C@H]1CCN(C1)C(=O)C1=CN=C2NC3(CC3)CCOC2=C1 +CH$IUPAC: InChI=1S/C24H28N4O3/c1-17(29)28(15-18-5-3-2-4-6-18)20-7-11-27(16-20)23(30)19-13-21-22(25-14-19)26-24(8-9-24)10-12-31-21/h2-6,13-14,20H,7-12,15-16H2,1H3,(H,25,26)/t20-/m0/s1 +CH$LINK: INCHIKEY GQDOXUYSQRPDKO-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-451 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.693 min +MS$FOCUSED_ION: BASE_PEAK 421.2231 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.2234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000900000-6f403f9de4290cac5c78 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 203.0816 C11H11N2O2+ 1 203.0815 0.34 + 245.1282 C14H17N2O2+ 1 245.1285 -1.24 + 421.2234 C24H29N4O3+ 1 421.2234 -0.12 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 203.0816 94545248 77 + 245.1282 4572914.5 3 + 421.2234 1222008576 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000702.txt b/Eawag/MSBNK-Eawag-EQ10000702.txt new file mode 100644 index 00000000000..908c9717fc0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000702.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10000702 +RECORD_TITLE: BI-9534; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100007 +CH$NAME: BI-9534 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H28N4O3 +CH$EXACT_MASS: 420.216140756 +CH$SMILES: CC(=O)N(CC1=CC=CC=C1)[C@H]1CCN(C1)C(=O)C1=CN=C2NC3(CC3)CCOC2=C1 +CH$IUPAC: InChI=1S/C24H28N4O3/c1-17(29)28(15-18-5-3-2-4-6-18)20-7-11-27(16-20)23(30)19-13-21-22(25-14-19)26-24(8-9-24)10-12-31-21/h2-6,13-14,20H,7-12,15-16H2,1H3,(H,25,26)/t20-/m0/s1 +CH$LINK: INCHIKEY GQDOXUYSQRPDKO-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-451 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.693 min +MS$FOCUSED_ION: BASE_PEAK 421.2231 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.2234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0090000000-aef6f9d68906d6f35fde +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.054 C7H7+ 1 91.0542 -2.93 + 155.0815 C7H11N2O2+ 1 155.0815 -0.14 + 203.0814 C11H11N2O2+ 1 203.0815 -0.34 + 219.1487 C13H19N2O+ 1 219.1492 -2.05 + 245.1278 C14H17N2O2+ 1 245.1285 -2.86 + 267.1496 C17H19N2O+ 1 267.1492 1.7 + 421.2236 C24H29N4O3+ 1 421.2234 0.32 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 91.054 3747795.8 3 + 155.0815 8617433 7 + 203.0814 1121238784 999 + 219.1487 9950348 8 + 245.1278 14048219 12 + 267.1496 10091737 8 + 421.2236 120450360 107 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000703.txt b/Eawag/MSBNK-Eawag-EQ10000703.txt new file mode 100644 index 00000000000..443e420204a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000703.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10000703 +RECORD_TITLE: BI-9534; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100007 +CH$NAME: BI-9534 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H28N4O3 +CH$EXACT_MASS: 420.216140756 +CH$SMILES: CC(=O)N(CC1=CC=CC=C1)[C@H]1CCN(C1)C(=O)C1=CN=C2NC3(CC3)CCOC2=C1 +CH$IUPAC: InChI=1S/C24H28N4O3/c1-17(29)28(15-18-5-3-2-4-6-18)20-7-11-27(16-20)23(30)19-13-21-22(25-14-19)26-24(8-9-24)10-12-31-21/h2-6,13-14,20H,7-12,15-16H2,1H3,(H,25,26)/t20-/m0/s1 +CH$LINK: INCHIKEY GQDOXUYSQRPDKO-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-451 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.693 min +MS$FOCUSED_ION: BASE_PEAK 421.2231 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.2234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0090000000-f069ea3e033330e5eb55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.09 + 147.0551 C8H7N2O+ 1 147.0553 -1.58 + 155.082 C7H11N2O2+ 1 155.0815 3.01 + 175.0865 C10H11N2O+ 1 175.0866 -0.6 + 203.0814 C11H11N2O2+ 1 203.0815 -0.34 + 219.149 C13H19N2O+ 1 219.1492 -0.66 + 267.1489 C17H19N2O+ 1 267.1492 -1.27 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 91.0541 22318234 23 + 147.0551 4206204 4 + 155.082 5164921 5 + 175.0865 30527684 31 + 203.0814 965798528 999 + 219.149 4653354 4 + 267.1489 6617048 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000704.txt b/Eawag/MSBNK-Eawag-EQ10000704.txt new file mode 100644 index 00000000000..4017a0430bb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000704.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10000704 +RECORD_TITLE: BI-9534; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100007 +CH$NAME: BI-9534 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H28N4O3 +CH$EXACT_MASS: 420.216140756 +CH$SMILES: CC(=O)N(CC1=CC=CC=C1)[C@H]1CCN(C1)C(=O)C1=CN=C2NC3(CC3)CCOC2=C1 +CH$IUPAC: InChI=1S/C24H28N4O3/c1-17(29)28(15-18-5-3-2-4-6-18)20-7-11-27(16-20)23(30)19-13-21-22(25-14-19)26-24(8-9-24)10-12-31-21/h2-6,13-14,20H,7-12,15-16H2,1H3,(H,25,26)/t20-/m0/s1 +CH$LINK: INCHIKEY GQDOXUYSQRPDKO-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-451 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.693 min +MS$FOCUSED_ION: BASE_PEAK 421.2231 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.2234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-1490000000-1cf6a14241f43a97ee1d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0337 C3H4N+ 1 54.0338 -2.25 + 65.0386 C5H5+ 1 65.0386 0.44 + 67.0542 C5H7+ 1 67.0542 -0.25 + 69.07 C5H9+ 1 69.0699 1.31 + 80.0129 C4H2NO+ 1 80.0131 -2.98 + 81.0445 C4H5N2+ 1 81.0447 -2.87 + 82.0652 C5H8N+ 1 82.0651 0.52 + 91.0542 C7H7+ 1 91.0542 0.26 + 92.0494 C6H6N+ 1 92.0495 -0.85 + 94.065 C6H8N+ 1 94.0651 -1.76 + 106.0655 C7H8N+ 1 106.0651 3.71 + 110.0474 C5H6N2O+ 1 110.0475 -0.49 + 119.0602 C7H7N2+ 1 119.0604 -1.78 + 120.0808 C8H10N+ 1 120.0808 0.45 + 122.0601 C7H8NO+ 1 122.06 0.54 + 130.0648 C9H8N+ 1 130.0651 -2.3 + 132.068 C8H8N2+ 1 132.0682 -1.88 + 133.0397 C7H5N2O+ 1 133.0396 0.39 + 137.0349 C6H5N2O2+ 1 137.0346 2.81 + 147.0552 C8H7N2O+ 1 147.0553 -0.75 + 147.0914 C9H11N2+ 1 147.0917 -1.84 + 148.0754 C9H10NO+ 1 148.0757 -1.78 + 160.0632 C9H8N2O+ 1 160.0631 0.73 + 175.0865 C10H11N2O+ 1 175.0866 -0.6 + 193.097 C10H13N2O2+ 1 193.0972 -0.73 + 203.0815 C11H11N2O2+ 1 203.0815 -0.26 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 54.0337 7003596.5 10 + 65.0386 1790883.4 2 + 67.0542 8282123 12 + 69.07 4350821.5 6 + 80.0129 5822470 9 + 81.0445 2898509 4 + 82.0652 3847373 5 + 91.0542 51854172 80 + 92.0494 2929046.2 4 + 94.065 15776816 24 + 106.0655 3763754.5 5 + 110.0474 2800667 4 + 119.0602 5296426 8 + 120.0808 17940906 27 + 122.0601 3342011.5 5 + 130.0648 8547398 13 + 132.068 5385982.5 8 + 133.0397 6022557 9 + 137.0349 2910091.8 4 + 147.0552 54485752 84 + 147.0914 12718999 19 + 148.0754 16159795 24 + 160.0632 8304037 12 + 175.0865 141757184 219 + 193.097 50303924 77 + 203.0815 646227200 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000705.txt b/Eawag/MSBNK-Eawag-EQ10000705.txt new file mode 100644 index 00000000000..d1b53275669 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000705.txt @@ -0,0 +1,154 @@ +ACCESSION: MSBNK-Eawag-EQ10000705 +RECORD_TITLE: BI-9534; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100007 +CH$NAME: BI-9534 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H28N4O3 +CH$EXACT_MASS: 420.216140756 +CH$SMILES: CC(=O)N(CC1=CC=CC=C1)[C@H]1CCN(C1)C(=O)C1=CN=C2NC3(CC3)CCOC2=C1 +CH$IUPAC: InChI=1S/C24H28N4O3/c1-17(29)28(15-18-5-3-2-4-6-18)20-7-11-27(16-20)23(30)19-13-21-22(25-14-19)26-24(8-9-24)10-12-31-21/h2-6,13-14,20H,7-12,15-16H2,1H3,(H,25,26)/t20-/m0/s1 +CH$LINK: INCHIKEY GQDOXUYSQRPDKO-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-451 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.693 min +MS$FOCUSED_ION: BASE_PEAK 421.2231 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.2234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufv-5930000000-5f7f7b57015f73a20fd5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.55 + 55.0179 C3H3O+ 1 55.0178 0.18 + 55.0544 C4H7+ 1 55.0542 2.73 + 56.0493 C3H6N+ 1 56.0495 -3.26 + 64.0182 C4H2N+ 1 64.0182 0.06 + 65.0385 C5H5+ 1 65.0386 -0.73 + 66.0339 C4H4N+ 1 66.0338 1.23 + 67.0542 C5H7+ 1 67.0542 -0.02 + 68.0496 C4H6N+ 1 68.0495 2.1 + 69.0699 C5H9+ 1 69.0699 0.65 + 70.0652 C4H8N+ 1 70.0651 1.61 + 77.0385 C6H5+ 1 77.0386 -0.61 + 79.0542 C6H7+ 1 79.0542 -0.4 + 80.0131 C4H2NO+ 1 80.0131 -0.31 + 80.0494 C5H6N+ 1 80.0495 -1.46 + 81.0449 C4H5N2+ 1 81.0447 2.31 + 82.0653 C5H8N+ 1 82.0651 2.38 + 91.0542 C7H7+ 1 91.0542 -0.25 + 92.0134 C5H2NO+ 1 92.0131 3.56 + 92.0496 C6H6N+ 1 92.0495 0.98 + 93.0447 C5H5N2+ 1 93.0447 -0.71 + 93.0571 C6H7N+ 1 93.0573 -2.05 + 93.07 C7H9+ 1 93.0699 1.77 + 94.0288 C5H4NO+ 1 94.0287 0.27 + 94.0652 C6H8N+ 1 94.0651 0.75 + 96.0808 C6H10N+ 1 96.0808 0.29 + 103.0544 C8H7+ 1 103.0542 1.45 + 105.0448 C6H5N2+ 1 105.0447 0.35 + 106.0649 C7H8N+ 1 106.0651 -1.97 + 109.0399 C5H5N2O+ 1 109.0396 2.29 + 110.0473 C5H6N2O+ 1 110.0475 -1.67 + 110.06 C6H8NO+ 1 110.06 -0.31 + 118.0654 C8H8N+ 1 118.0651 2.43 + 119.0602 C7H7N2+ 1 119.0604 -1.07 + 120.0441 C7H6NO+ 1 120.0444 -2.4 + 120.0806 C8H10N+ 1 120.0808 -1.77 + 121.0395 C6H5N2O+ 1 121.0396 -0.77 + 121.0761 C7H9N2+ 1 121.076 0.86 + 122.0601 C7H8NO+ 1 122.06 0.1 + 130.0652 C9H8N+ 1 130.0651 0.39 + 132.0683 C8H8N2+ 1 132.0682 1.12 + 133.0396 C7H5N2O+ 1 133.0396 -0.65 + 134.047 C7H6N2O+ 1 134.0475 -3.59 + 136.0267 C6H4N2O2+ 1 136.0267 -0.54 + 137.0348 C6H5N2O2+ 1 137.0346 2.03 + 145.0767 C9H9N2+ 1 145.076 4.72 + 146.0477 C8H6N2O+ 1 146.0475 1.95 + 146.0839 C9H10N2+ 1 146.0838 0.53 + 147.0552 C8H7N2O+ 1 147.0553 -0.33 + 147.0916 C9H11N2+ 1 147.0917 -0.8 + 148.0755 C9H10NO+ 1 148.0757 -1.36 + 159.0553 C9H7N2O+ 1 159.0553 0.24 + 160.0633 C9H8N2O+ 1 160.0631 0.92 + 175.0865 C10H11N2O+ 1 175.0866 -0.25 + 176.0948 C10H12N2O+ 1 176.0944 2.02 + 193.0972 C10H13N2O2+ 1 193.0972 0.22 + 203.0815 C11H11N2O2+ 1 203.0815 -0.19 +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. + 54.0338 21374348 115 + 55.0179 3979489 21 + 55.0544 3319713.2 17 + 56.0493 2066127.8 11 + 64.0182 3228733 17 + 65.0385 10233768 55 + 66.0339 5090921 27 + 67.0542 30306652 164 + 68.0496 4919568 26 + 69.0699 8533816 46 + 70.0652 3275713.5 17 + 77.0385 2210920.8 11 + 79.0542 6873048.5 37 + 80.0131 20059360 108 + 80.0494 10519838 56 + 81.0449 9737079 52 + 82.0653 9338105 50 + 91.0542 81072952 439 + 92.0134 4469716 24 + 92.0496 11592721 62 + 93.0447 3190863.8 17 + 93.0571 2797581.5 15 + 93.07 4960881.5 26 + 94.0288 2777585.2 15 + 94.0652 31980948 173 + 96.0808 2348214.2 12 + 103.0544 7827182.5 42 + 105.0448 6153263.5 33 + 106.0649 7605627 41 + 109.0399 3524310 19 + 110.0473 4925978 26 + 110.06 6559751 35 + 118.0654 2853607.2 15 + 119.0602 19406304 105 + 120.0441 5874172 31 + 120.0806 36486644 197 + 121.0395 3660917.8 19 + 121.0761 3893753.5 21 + 122.0601 6658678.5 36 + 130.0652 15189098 82 + 132.0683 17847236 96 + 133.0396 15327626 83 + 134.047 5490477.5 29 + 136.0267 3163298 17 + 137.0348 6109354 33 + 145.0767 2793548.2 15 + 146.0477 3613235.5 19 + 146.0839 4159502 22 + 147.0552 109215752 591 + 147.0916 16518530 89 + 148.0755 22177650 120 + 159.0553 3465567 18 + 160.0633 15824205 85 + 175.0865 109470800 592 + 176.0948 11404631 61 + 193.0972 38357052 207 + 203.0815 184426704 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000706.txt b/Eawag/MSBNK-Eawag-EQ10000706.txt new file mode 100644 index 00000000000..a3220f2c7a0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000706.txt @@ -0,0 +1,172 @@ +ACCESSION: MSBNK-Eawag-EQ10000706 +RECORD_TITLE: BI-9534; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100007 +CH$NAME: BI-9534 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H28N4O3 +CH$EXACT_MASS: 420.216140756 +CH$SMILES: CC(=O)N(CC1=CC=CC=C1)[C@H]1CCN(C1)C(=O)C1=CN=C2NC3(CC3)CCOC2=C1 +CH$IUPAC: InChI=1S/C24H28N4O3/c1-17(29)28(15-18-5-3-2-4-6-18)20-7-11-27(16-20)23(30)19-13-21-22(25-14-19)26-24(8-9-24)10-12-31-21/h2-6,13-14,20H,7-12,15-16H2,1H3,(H,25,26)/t20-/m0/s1 +CH$LINK: INCHIKEY GQDOXUYSQRPDKO-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-451 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.693 min +MS$FOCUSED_ION: BASE_PEAK 421.2231 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.2234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0007-9700000000-920a37957412c15e0676 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0184 C3H2N+ 1 52.0182 4.35 + 53.0386 C4H5+ 1 53.0386 1.19 + 54.0338 C3H4N+ 1 54.0338 -0.27 + 55.018 C3H3O+ 1 55.0178 2.19 + 55.0543 C4H7+ 1 55.0542 1.28 + 56.0496 C3H6N+ 1 56.0495 1.71 + 64.0182 C4H2N+ 1 64.0182 0.66 + 65.0386 C5H5+ 1 65.0386 -0.15 + 66.034 C4H4N+ 1 66.0338 2.96 + 67.0541 C5H7+ 1 67.0542 -1.5 + 68.0494 C4H6N+ 1 68.0495 -1.38 + 69.0698 C5H9+ 1 69.0699 -0.9 + 70.0652 C4H8N+ 1 70.0651 1.72 + 77.0385 C6H5+ 1 77.0386 -0.8 + 78.0339 C5H4N+ 1 78.0338 1.25 + 79.0293 C4H3N2+ 1 79.0291 2.57 + 79.0541 C6H7+ 1 79.0542 -1.27 + 80.0131 C4H2NO+ 1 80.0131 -0.4 + 80.0494 C5H6N+ 1 80.0495 -1.08 + 81.0448 C4H5N2+ 1 81.0447 0.52 + 82.0289 C4H4NO+ 1 82.0287 2.2 + 82.0651 C5H8N+ 1 82.0651 0.05 + 91.0542 C7H7+ 1 91.0542 -0.67 + 92.0131 C5H2NO+ 1 92.0131 -0.01 + 92.0495 C6H6N+ 1 92.0495 0.48 + 93.0446 C5H5N2+ 1 93.0447 -1.77 + 93.0569 C6H7N+ 1 93.0573 -4.26 + 93.07 C7H9+ 1 93.0699 1.04 + 94.0286 C5H4NO+ 1 94.0287 -1.19 + 94.0651 C6H8N+ 1 94.0651 -0.06 + 95.0492 C6H7O+ 1 95.0491 0.82 + 96.0443 C5H6NO+ 1 96.0444 -0.81 + 103.054 C8H7+ 1 103.0542 -2.25 + 104.0494 C7H6N+ 1 104.0495 -0.72 + 105.0449 C6H5N2+ 1 105.0447 1.36 + 105.0572 C7H7N+ 1 105.0573 -0.91 + 106.0652 C7H8N+ 1 106.0651 0.62 + 109.0396 C5H5N2O+ 1 109.0396 -0.02 + 110.0476 C5H6N2O+ 1 110.0475 1.66 + 110.0599 C6H8NO+ 1 110.06 -1.14 + 118.0652 C8H8N+ 1 118.0651 0.69 + 119.0602 C7H7N2+ 1 119.0604 -1.33 + 120.0445 C7H6NO+ 1 120.0444 0.59 + 120.0807 C8H10N+ 1 120.0808 -0.57 + 121.0758 C7H9N2+ 1 121.076 -1.53 + 122.0601 C7H8NO+ 1 122.06 0.23 + 130.0648 C9H8N+ 1 130.0651 -2.66 + 131.0605 C8H7N2+ 1 131.0604 0.89 + 132.0683 C8H8N2+ 1 132.0682 0.89 + 133.0397 C7H5N2O+ 1 133.0396 0.16 + 133.0517 C8H7NO+ 1 133.0522 -3.88 + 134.0472 C7H6N2O+ 1 134.0475 -1.66 + 136.0267 C6H4N2O2+ 1 136.0267 0.13 + 137.0348 C6H5N2O2+ 1 137.0346 1.92 + 145.0761 C9H9N2+ 1 145.076 0.73 + 146.0476 C8H6N2O+ 1 146.0475 0.9 + 146.0841 C9H10N2+ 1 146.0838 1.47 + 147.0551 C8H7N2O+ 1 147.0553 -1.06 + 147.0914 C9H11N2+ 1 147.0917 -1.74 + 148.076 C9H10NO+ 1 148.0757 1.83 + 159.0547 C9H7N2O+ 1 159.0553 -3.98 + 160.0629 C9H8N2O+ 1 160.0631 -1.08 + 175.0863 C10H11N2O+ 1 175.0866 -1.39 + 176.0946 C10H12N2O+ 1 176.0944 1.32 + 193.0971 C10H13N2O2+ 1 193.0972 -0.26 + 203.0815 C11H11N2O2+ 1 203.0815 -0.19 +PK$NUM_PEAK: 66 +PK$PEAK: m/z int. rel.int. + 52.0184 2599073 28 + 53.0386 4636453 50 + 54.0338 28935398 317 + 55.018 5303446 58 + 55.0543 3425539.8 37 + 56.0496 4945138 54 + 64.0182 8138125.5 89 + 65.0386 23265404 254 + 66.034 11889614 130 + 67.0541 33791524 370 + 68.0494 9262421 101 + 69.0698 4471132 48 + 70.0652 3000429.2 32 + 77.0385 4556269.5 49 + 78.0339 4231822.5 46 + 79.0293 2858384.2 31 + 79.0541 7026229.5 76 + 80.0131 27379422 299 + 80.0494 17154044 187 + 81.0448 12742134 139 + 82.0289 2858854.2 31 + 82.0651 12011744 131 + 91.0542 91179736 999 + 92.0131 7593562 83 + 92.0495 19953614 218 + 93.0446 6951014 76 + 93.0569 3044293.2 33 + 93.07 7436896 81 + 94.0286 8154228.5 89 + 94.0651 32566726 356 + 95.0492 6925758.5 75 + 96.0443 3254329.8 35 + 103.054 11331876 124 + 104.0494 6192646 67 + 105.0449 7562347 82 + 105.0572 3850964.5 42 + 106.0652 10495294 114 + 109.0396 2062298.9 22 + 110.0476 2450700 26 + 110.0599 7182482.5 78 + 118.0652 5331353 58 + 119.0602 23369656 256 + 120.0445 8052010 88 + 120.0807 31076480 340 + 121.0758 3254653 35 + 122.0601 3387798.8 37 + 130.0648 14339590 157 + 131.0605 6309146 69 + 132.0683 15972321 174 + 133.0397 10591872 116 + 133.0517 4030406 44 + 134.0472 5131190 56 + 136.0267 2586466.5 28 + 137.0348 5132388.5 56 + 145.0761 3587638.2 39 + 146.0476 3044733 33 + 146.0841 2210107.5 24 + 147.0551 63563132 696 + 147.0914 8589193 94 + 148.076 9401584 103 + 159.0547 3817622.5 41 + 160.0629 15046601 164 + 175.0863 31065046 340 + 176.0946 8493259 93 + 193.0971 10298245 112 + 203.0815 26975932 295 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000707.txt b/Eawag/MSBNK-Eawag-EQ10000707.txt new file mode 100644 index 00000000000..76fe6f54b9a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000707.txt @@ -0,0 +1,136 @@ +ACCESSION: MSBNK-Eawag-EQ10000707 +RECORD_TITLE: BI-9534; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100007 +CH$NAME: BI-9534 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H28N4O3 +CH$EXACT_MASS: 420.216140756 +CH$SMILES: CC(=O)N(CC1=CC=CC=C1)[C@H]1CCN(C1)C(=O)C1=CN=C2NC3(CC3)CCOC2=C1 +CH$IUPAC: InChI=1S/C24H28N4O3/c1-17(29)28(15-18-5-3-2-4-6-18)20-7-11-27(16-20)23(30)19-13-21-22(25-14-19)26-24(8-9-24)10-12-31-21/h2-6,13-14,20H,7-12,15-16H2,1H3,(H,25,26)/t20-/m0/s1 +CH$LINK: INCHIKEY GQDOXUYSQRPDKO-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-451 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.693 min +MS$FOCUSED_ION: BASE_PEAK 421.2231 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.2234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-9100000000-8171939f53d29bf638f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.92 + 52.0182 C3H2N+ 1 52.0182 0.32 + 53.0385 C4H5+ 1 53.0386 -0.61 + 54.0338 C3H4N+ 1 54.0338 -0.13 + 55.0179 C3H3O+ 1 55.0178 1.22 + 55.0542 C4H7+ 1 55.0542 -0.04 + 56.0495 C3H6N+ 1 56.0495 0.62 + 64.0181 C4H2N+ 1 64.0182 -0.77 + 65.0385 C5H5+ 1 65.0386 -0.85 + 66.0338 C4H4N+ 1 66.0338 0.07 + 67.0418 C4H5N+ 1 67.0417 1.5 + 67.0542 C5H7+ 1 67.0542 -0.02 + 68.0494 C4H6N+ 1 68.0495 -1.27 + 77.0385 C6H5+ 1 77.0386 -0.8 + 78.0339 C5H4N+ 1 78.0338 0.86 + 79.0417 C5H5N+ 1 79.0417 0.5 + 79.0542 C6H7+ 1 79.0542 -0.11 + 80.0131 C4H2NO+ 1 80.0131 0.27 + 80.0367 C4H4N2+ 1 80.0369 -2.95 + 80.0494 C5H6N+ 1 80.0495 -0.6 + 81.0446 C4H5N2+ 1 81.0447 -2.02 + 82.0288 C4H4NO+ 1 82.0287 1.09 + 82.065 C5H8N+ 1 82.0651 -1.9 + 91.0542 C7H7+ 1 91.0542 -0.25 + 92.0132 C5H2NO+ 1 92.0131 1.15 + 92.0495 C6H6N+ 1 92.0495 0.06 + 93.0448 C5H5N2+ 1 93.0447 0.69 + 93.0573 C6H7N+ 1 93.0573 -0.33 + 94.0288 C5H4NO+ 1 94.0287 0.76 + 94.065 C6H8N+ 1 94.0651 -1.44 + 95.0492 C6H7O+ 1 95.0491 0.1 + 96.0443 C5H6NO+ 1 96.0444 -1.29 + 103.0541 C8H7+ 1 103.0542 -0.92 + 104.0495 C7H6N+ 1 104.0495 0.53 + 105.0447 C6H5N2+ 1 105.0447 -0.38 + 105.0574 C7H7N+ 1 105.0573 0.9 + 110.0602 C6H8NO+ 1 110.06 1.49 + 118.0523 C7H6N2+ 1 118.0525 -2.39 + 118.065 C8H8N+ 1 118.0651 -0.99 + 119.0604 C7H7N2+ 1 119.0604 0.27 + 120.0443 C7H6NO+ 1 120.0444 -0.49 + 130.0652 C9H8N+ 1 130.0651 0.63 + 131.0603 C8H7N2+ 1 131.0604 -0.39 + 132.0681 C8H8N2+ 1 132.0682 -0.73 + 145.0763 C9H9N2+ 1 145.076 1.78 + 147.0552 C8H7N2O+ 1 147.0553 -0.54 + 159.0548 C9H7N2O+ 1 159.0553 -3.31 + 160.0629 C9H8N2O+ 1 160.0631 -1.08 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 51.023 3809202.2 45 + 52.0182 7869742.5 93 + 53.0385 8333499 99 + 54.0338 32077286 381 + 55.0179 7990989.5 94 + 55.0542 4065108.2 48 + 56.0495 7713049.5 91 + 64.0181 21349208 253 + 65.0385 54185472 644 + 66.0338 18239428 216 + 67.0418 5505402.5 65 + 67.0542 26891480 319 + 68.0494 8423210 100 + 77.0385 14147196 168 + 78.0339 7034443 83 + 79.0417 3441504.2 40 + 79.0542 7861789 93 + 80.0131 24066378 286 + 80.0367 2989695.5 35 + 80.0494 23352372 277 + 81.0446 3807760 45 + 82.0288 1915263.8 22 + 82.065 11272318 133 + 91.0542 84039472 999 + 92.0132 6445871 76 + 92.0495 19942292 237 + 93.0448 4083778.8 48 + 93.0573 5320704 63 + 94.0288 5849713.5 69 + 94.065 15974044 189 + 95.0492 7916213 94 + 96.0443 6195461.5 73 + 103.0541 7067624.5 84 + 104.0495 7315082.5 86 + 105.0447 8280144.5 98 + 105.0574 4975438.5 59 + 110.0602 4298186.5 51 + 118.0523 2102628.8 24 + 118.065 2467041 29 + 119.0604 10916002 129 + 120.0443 3055050.2 36 + 130.0652 4525289.5 53 + 131.0603 12667362 150 + 132.0681 6422295.5 76 + 145.0763 4240999.5 50 + 147.0552 7791964 92 + 159.0548 3254771.2 38 + 160.0629 2882201.2 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000708.txt b/Eawag/MSBNK-Eawag-EQ10000708.txt new file mode 100644 index 00000000000..b065c5365bd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000708.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ10000708 +RECORD_TITLE: BI-9534; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100007 +CH$NAME: BI-9534 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H28N4O3 +CH$EXACT_MASS: 420.216140756 +CH$SMILES: CC(=O)N(CC1=CC=CC=C1)[C@H]1CCN(C1)C(=O)C1=CN=C2NC3(CC3)CCOC2=C1 +CH$IUPAC: InChI=1S/C24H28N4O3/c1-17(29)28(15-18-5-3-2-4-6-18)20-7-11-27(16-20)23(30)19-13-21-22(25-14-19)26-24(8-9-24)10-12-31-21/h2-6,13-14,20H,7-12,15-16H2,1H3,(H,25,26)/t20-/m0/s1 +CH$LINK: INCHIKEY GQDOXUYSQRPDKO-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-451 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.693 min +MS$FOCUSED_ION: BASE_PEAK 421.2231 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.2234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gbc-9000000000-a9d8a67b7f5523b135df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.54 + 52.0182 C3H2N+ 1 52.0182 -0.12 + 53.0386 C4H5+ 1 53.0386 0.25 + 54.0338 C3H4N+ 1 54.0338 -0.55 + 55.0179 C3H3O+ 1 55.0178 1.5 + 55.0541 C4H7+ 1 55.0542 -2.19 + 56.0495 C3H6N+ 1 56.0495 1.23 + 63.0229 C5H3+ 1 63.0229 -0.47 + 64.0182 C4H2N+ 1 64.0182 -0.06 + 65.0261 C4H3N+ 1 65.026 1.77 + 65.0386 C5H5+ 1 65.0386 -0.03 + 66.0337 C4H4N+ 1 66.0338 -1.43 + 67.0416 C4H5N+ 1 67.0417 -0.09 + 67.0542 C5H7+ 1 67.0542 -0.59 + 68.0495 C4H6N+ 1 68.0495 0.86 + 77.0387 C6H5+ 1 77.0386 1.08 + 78.0338 C5H4N+ 1 78.0338 -0.22 + 78.0463 C6H6+ 1 78.0464 -1.23 + 79.0292 C4H3N2+ 1 79.0291 1.12 + 79.0417 C5H5N+ 1 79.0417 0.21 + 79.0542 C6H7+ 1 79.0542 0.28 + 80.0131 C4H2NO+ 1 80.0131 -0.12 + 80.0368 C4H4N2+ 1 80.0369 -1.33 + 80.0495 C5H6N+ 1 80.0495 -0.13 + 82.0654 C5H8N+ 1 82.0651 3.31 + 91.0542 C7H7+ 1 91.0542 0.26 + 92.0131 C5H2NO+ 1 92.0131 -0.26 + 92.0493 C6H6N+ 1 92.0495 -1.51 + 93.0574 C6H7N+ 1 93.0573 1.56 + 94.0651 C6H8N+ 1 94.0651 -0.38 + 95.049 C6H7O+ 1 95.0491 -1.03 + 96.0445 C5H6NO+ 1 96.0444 1.57 + 103.0541 C8H7+ 1 103.0542 -0.77 + 104.0496 C7H6N+ 1 104.0495 1.41 + 105.0449 C6H5N2+ 1 105.0447 1.51 + 105.0574 C7H7N+ 1 105.0573 1.26 + 106.0655 C7H8N+ 1 106.0651 3.5 + 119.0604 C7H7N2+ 1 119.0604 0.46 + 131.0608 C8H7N2+ 1 131.0604 2.98 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 51.0229 12716164 157 + 52.0182 16289975 201 + 53.0386 12171177 150 + 54.0338 34823192 431 + 55.0179 5965355.5 73 + 55.0541 3357981.8 41 + 56.0495 6416406.5 79 + 63.0229 3073448 38 + 64.0182 33638084 417 + 65.0261 5530027.5 68 + 65.0386 80568208 999 + 66.0337 11790936 146 + 67.0416 6698755.5 83 + 67.0542 14279984 177 + 68.0495 8723384 108 + 77.0387 15159271 187 + 78.0338 7566593.5 93 + 78.0463 2057189.6 25 + 79.0292 2809357.2 34 + 79.0417 3442719.5 42 + 79.0542 5207660.5 64 + 80.0131 16351602 202 + 80.0368 2405064.2 29 + 80.0495 26336886 326 + 82.0654 7401952.5 91 + 91.0542 57514852 713 + 92.0131 4236557 52 + 92.0493 8551100 106 + 93.0574 5479931 67 + 94.0651 8030183.5 99 + 95.049 15613855 193 + 96.0445 4679831 58 + 103.0541 2373442.2 29 + 104.0496 13136695 162 + 105.0449 7851936 97 + 105.0574 3216490.8 39 + 106.0655 2339724.5 29 + 119.0604 4358779.5 54 + 131.0608 8863681 109 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000709.txt b/Eawag/MSBNK-Eawag-EQ10000709.txt new file mode 100644 index 00000000000..145a1c09544 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000709.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10000709 +RECORD_TITLE: BI-9534; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100007 +CH$NAME: BI-9534 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H28N4O3 +CH$EXACT_MASS: 420.216140756 +CH$SMILES: CC(=O)N(CC1=CC=CC=C1)[C@H]1CCN(C1)C(=O)C1=CN=C2NC3(CC3)CCOC2=C1 +CH$IUPAC: InChI=1S/C24H28N4O3/c1-17(29)28(15-18-5-3-2-4-6-18)20-7-11-27(16-20)23(30)19-13-21-22(25-14-19)26-24(8-9-24)10-12-31-21/h2-6,13-14,20H,7-12,15-16H2,1H3,(H,25,26)/t20-/m0/s1 +CH$LINK: INCHIKEY GQDOXUYSQRPDKO-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-451 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.693 min +MS$FOCUSED_ION: BASE_PEAK 421.2231 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.2234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uxr-9000000000-877e5b034bd9782671a2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.05 + 52.0182 C3H2N+ 1 52.0182 0.61 + 53.0386 C4H5+ 1 53.0386 0.61 + 54.0338 C3H4N+ 1 54.0338 0.08 + 55.0179 C3H3O+ 1 55.0178 0.32 + 56.0496 C3H6N+ 1 56.0495 2.12 + 63.023 C5H3+ 1 63.0229 1.46 + 64.0182 C4H2N+ 1 64.0182 0.06 + 65.0262 C4H3N+ 1 65.026 2.48 + 65.0386 C5H5+ 1 65.0386 -0.15 + 66.0339 C4H4N+ 1 66.0338 1.11 + 67.0418 C4H5N+ 1 67.0417 1.95 + 67.0544 C5H7+ 1 67.0542 2.25 + 68.0495 C4H6N+ 1 68.0495 -0.37 + 77.0385 C6H5+ 1 77.0386 -0.61 + 78.0338 C5H4N+ 1 78.0338 -0.71 + 79.0542 C6H7+ 1 79.0542 0.18 + 80.0131 C4H2NO+ 1 80.0131 0.27 + 80.0495 C5H6N+ 1 80.0495 0.16 + 82.0652 C5H8N+ 1 82.0651 1.17 + 91.0542 C7H7+ 1 91.0542 -0.58 + 92.0496 C6H6N+ 1 92.0495 0.81 + 94.0653 C6H8N+ 1 94.0651 1.64 + 95.0493 C6H7O+ 1 95.0491 1.7 + 96.0443 C5H6NO+ 1 96.0444 -0.57 + 104.0494 C7H6N+ 1 104.0495 -0.72 + 105.0446 C6H5N2+ 1 105.0447 -1.47 + 131.0605 C8H7N2+ 1 131.0604 1.24 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 51.0229 16786490 221 + 52.0182 21031442 277 + 53.0386 8915107 117 + 54.0338 27351814 360 + 55.0179 4864819 64 + 56.0496 4831725.5 63 + 63.023 5486388.5 72 + 64.0182 27945972 368 + 65.0262 4010817.5 52 + 65.0386 75761872 999 + 66.0339 6495307 85 + 67.0418 6993269 92 + 67.0544 5621719.5 74 + 68.0495 4839169 63 + 77.0385 10427922 137 + 78.0338 6116636.5 80 + 79.0542 2409681.2 31 + 80.0131 5315281.5 70 + 80.0495 20970934 276 + 82.0652 4635359 61 + 91.0542 24501950 323 + 92.0496 3493839.5 46 + 94.0653 2841991.2 37 + 95.0493 6389768.5 84 + 96.0443 2797999.8 36 + 104.0494 8932129 117 + 105.0446 5564487 73 + 131.0605 3104034.2 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000801.txt b/Eawag/MSBNK-Eawag-EQ10000801.txt new file mode 100644 index 00000000000..547428817e7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000801.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10000801 +RECORD_TITLE: BI-1030; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100008 +CH$NAME: BI-1030 +CH$NAME: 6-[[5-(difluoromethyl)-3-(4-fluorophenyl)triazol-4-yl]methoxy]pyridazine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11F3N6O2 +CH$EXACT_MASS: 364.089558252 +CH$SMILES: NC(=O)C1=NN=C(OCC2=C(N=NN2C2=CC=C(F)C=C2)C(F)F)C=C1 +CH$IUPAC: InChI=1S/C15H11F3N6O2/c16-8-1-3-9(4-2-8)24-11(13(14(17)18)22-23-24)7-26-12-6-5-10(15(19)25)20-21-12/h1-6,14H,7H2,(H2,19,25) +CH$LINK: PUBCHEM CID:72700726 +CH$LINK: INCHIKEY VQVLEDQDCNRDNQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-393 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.055 min +MS$FOCUSED_ION: BASE_PEAK 365.0967 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0209000000-7f53b02d4d724f37f71a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 125.0344 FH4N5O2+ 2 125.0344 0.12 + 148.0564 C9H7FN+ 3 148.0557 4.39 + 178.0463 C10H6F2N+ 2 178.0463 -0.03 + 193.0573 C10H7F2N2+ 2 193.0572 0.51 + 196.0564 C5H7F3N4O+ 4 196.0566 -1.36 + 198.0527 C10H7F3N+ 2 198.0525 0.97 + 216.0624 C13H8F2N+ 3 216.0619 2.34 + 244.0568 C11H9F3NO2+ 3 244.058 -4.94 + 269.0829 C14H10FN4O+ 1 269.0833 -1.65 + 297.0779 C15H10FN4O2+ 1 297.0782 -0.95 + 300.0582 C15H8F2N3O2+ 2 300.0579 0.98 + 317.0843 C15H11F2N4O2+ 1 317.0845 -0.56 + 345.0907 C15H11F2N6O2+ 1 345.0906 0.15 + 365.0969 C15H12F3N6O2+ 1 365.0968 0.11 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 125.0344 376077.2 8 + 148.0564 365850.7 8 + 178.0463 12159631 285 + 193.0573 1122445.6 26 + 196.0564 1598321.4 37 + 198.0527 538097.4 12 + 216.0624 703368.8 16 + 244.0568 593631.8 13 + 269.0829 216418.6 5 + 297.0779 3314275.2 77 + 300.0582 726487.3 17 + 317.0843 5906082 138 + 345.0907 13381622 313 + 365.0969 42597552 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000802.txt b/Eawag/MSBNK-Eawag-EQ10000802.txt new file mode 100644 index 00000000000..f7916f31514 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000802.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10000802 +RECORD_TITLE: BI-1030; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100008 +CH$NAME: BI-1030 +CH$NAME: 6-[[5-(difluoromethyl)-3-(4-fluorophenyl)triazol-4-yl]methoxy]pyridazine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11F3N6O2 +CH$EXACT_MASS: 364.089558252 +CH$SMILES: NC(=O)C1=NN=C(OCC2=C(N=NN2C2=CC=C(F)C=C2)C(F)F)C=C1 +CH$IUPAC: InChI=1S/C15H11F3N6O2/c16-8-1-3-9(4-2-8)24-11(13(14(17)18)22-23-24)7-26-12-6-5-10(15(19)25)20-21-12/h1-6,14H,7H2,(H2,19,25) +CH$LINK: PUBCHEM CID:72700726 +CH$LINK: INCHIKEY VQVLEDQDCNRDNQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.055 min +MS$FOCUSED_ION: BASE_PEAK 365.0967 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0910000000-235ba1b69c6e58e3cc5a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0127 C4H2NO+ 1 80.0131 -4.88 + 82.0288 C4H4NO+ 1 82.0287 0.53 + 97.0395 C4H5N2O+ 1 97.0396 -1.94 + 122.0402 C7H5FN+ 2 122.0401 1.08 + 123.0352 C6H4FN2+ 2 123.0353 -0.5 + 124.0502 FH5N6O+ 2 124.0503 -1.42 + 125.0344 FH4N5O2+ 2 125.0344 0.48 + 127.0356 C7H5F2+ 2 127.0354 1.9 + 148.0556 C9H7FN+ 2 148.0557 -0.45 + 152.0457 C6H6N3O2+ 2 152.0455 1.54 + 158.0403 C10H5FN+ 3 158.0401 1.74 + 166.0453 C4H5F3N4+ 1 166.0461 -4.43 + 176.0509 C10H7FNO+ 3 176.0506 1.43 + 178.0462 C10H6F2N+ 2 178.0463 -0.46 + 191.0418 C10H5F2N2+ 3 191.0415 1.44 + 193.0572 C10H7F2N2+ 2 193.0572 -0.05 + 198.0525 C10H7F3N+ 1 198.0525 -0.19 + 244.0587 C11H9F3NO2+ 1 244.058 2.88 + 252.057 C14H7FN3O+ 4 252.0568 1.06 + 269.0829 C14H10FN4O+ 1 269.0833 -1.42 + 297.0782 C15H10FN4O2+ 1 297.0782 -0.13 + 300.058 C15H8F2N3O2+ 3 300.0579 0.17 + 317.0836 C15H11F2N4O2+ 1 317.0845 -2.58 + 345.0901 C15H11F2N6O2+ 1 345.0906 -1.36 + 365.097 C15H12F3N6O2+ 1 365.0968 0.53 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 80.0127 151659.8 4 + 82.0288 255947.9 7 + 97.0395 562959.1 17 + 122.0402 325965.2 10 + 123.0352 369635.6 11 + 124.0502 197059.8 6 + 125.0344 325569.2 10 + 127.0356 201665 6 + 148.0556 5590331.5 172 + 152.0457 452886.3 14 + 158.0403 1933753.5 59 + 166.0453 189930.9 5 + 176.0509 930091 28 + 178.0462 32308930 999 + 191.0418 133783 4 + 193.0572 2098205 64 + 198.0525 4840784 149 + 244.0587 360771.7 11 + 252.057 399901.5 12 + 269.0829 419305.8 12 + 297.0782 4465920.5 138 + 300.058 410293.7 12 + 317.0836 876213 27 + 345.0901 690018.3 21 + 365.097 513870.3 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000803.txt b/Eawag/MSBNK-Eawag-EQ10000803.txt new file mode 100644 index 00000000000..8b79c06a313 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000803.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Eawag-EQ10000803 +RECORD_TITLE: BI-1030; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100008 +CH$NAME: BI-1030 +CH$NAME: 6-[[5-(difluoromethyl)-3-(4-fluorophenyl)triazol-4-yl]methoxy]pyridazine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11F3N6O2 +CH$EXACT_MASS: 364.089558252 +CH$SMILES: NC(=O)C1=NN=C(OCC2=C(N=NN2C2=CC=C(F)C=C2)C(F)F)C=C1 +CH$IUPAC: InChI=1S/C15H11F3N6O2/c16-8-1-3-9(4-2-8)24-11(13(14(17)18)22-23-24)7-26-12-6-5-10(15(19)25)20-21-12/h1-6,14H,7H2,(H2,19,25) +CH$LINK: PUBCHEM CID:72700726 +CH$LINK: INCHIKEY VQVLEDQDCNRDNQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.055 min +MS$FOCUSED_ION: BASE_PEAK 365.0967 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004j-0900000000-222deba7097ac9f7a3ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0041 CHF2+ 1 51.0041 -0.19 + 51.0228 C4H3+ 1 51.0229 -2.11 + 80.0129 C4H2NO+ 1 80.0131 -2.88 + 82.0287 C4H4NO+ 1 82.0287 -0.68 + 84.0244 C4H3FN+ 1 84.0244 -0.25 + 95.0293 C6H4F+ 2 95.0292 1.6 + 97.0396 C4H5N2O+ 1 97.0396 -0.6 + 113.0399 C6H6FO+ 2 113.0397 1.39 + 122.0401 C7H5FN+ 2 122.0401 0.33 + 123.0353 C6H4FN2+ 2 123.0353 -0.01 + 124.0508 C5H6N3O+ 2 124.0505 1.71 + 127.0355 C7H5F2+ 2 127.0354 1.12 + 128.0498 C9H6N+ 2 128.0495 2.17 + 146.04 C4H4F2N4+ 2 146.0399 0.67 + 148.0557 C9H7FN+ 2 148.0557 -0.14 + 151.0354 C9H5F2+ 2 151.0354 0.13 + 152.0454 C6H6N3O2+ 2 152.0455 -0.57 + 158.0401 C10H5FN+ 2 158.0401 0.09 + 166.0461 C4H5F3N4+ 2 166.0461 0.16 + 173.0509 C10H6FN2+ 2 173.051 -0.57 + 176.0506 C10H7FNO+ 2 176.0506 -0.22 + 178.0462 C10H6F2N+ 2 178.0463 -0.37 + 179.0532 C5H6F3N4+ 1 179.0539 -3.93 + 193.0573 C10H7F2N2+ 2 193.0572 0.74 + 196.0566 C5H7F3N4O+ 3 196.0566 -0.27 + 198.0526 C10H7F3N+ 1 198.0525 0.43 + 216.0621 C13H8F2N+ 3 216.0619 0.71 + 224.0616 C8H6F2N6+ 2 224.0617 -0.31 + 252.0571 C14H7FN3O+ 4 252.0568 1.42 + 254.0732 C6H9F3N6O2+ 4 254.0734 -0.54 + 297.0782 C15H10FN4O2+ 1 297.0782 -0.03 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 51.0041 304335.3 13 + 51.0228 319510.7 14 + 80.0129 451759.9 20 + 82.0287 724052.4 32 + 84.0244 362939.7 16 + 95.0293 492757.4 22 + 97.0396 853379.8 38 + 113.0399 1458302.1 65 + 122.0401 350553.1 15 + 123.0353 3279102 148 + 124.0508 536510.9 24 + 127.0355 260233.5 11 + 128.0498 677786.2 30 + 146.04 189523.5 8 + 148.0557 10466144 472 + 151.0354 3439305.2 155 + 152.0454 567582.3 25 + 158.0401 10487905 473 + 166.0461 446098 20 + 173.0509 821677.2 37 + 176.0506 1327017.2 59 + 178.0462 22108018 999 + 179.0532 485565.4 21 + 193.0573 1094577.2 49 + 196.0566 2889021.5 130 + 198.0526 3944135.8 178 + 216.0621 1186920.2 53 + 224.0616 365402.5 16 + 252.0571 261072.2 11 + 254.0732 678423.6 30 + 297.0782 1052181.4 47 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000804.txt b/Eawag/MSBNK-Eawag-EQ10000804.txt new file mode 100644 index 00000000000..97edf5f84ba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000804.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-Eawag-EQ10000804 +RECORD_TITLE: BI-1030; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100008 +CH$NAME: BI-1030 +CH$NAME: 6-[[5-(difluoromethyl)-3-(4-fluorophenyl)triazol-4-yl]methoxy]pyridazine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11F3N6O2 +CH$EXACT_MASS: 364.089558252 +CH$SMILES: NC(=O)C1=NN=C(OCC2=C(N=NN2C2=CC=C(F)C=C2)C(F)F)C=C1 +CH$IUPAC: InChI=1S/C15H11F3N6O2/c16-8-1-3-9(4-2-8)24-11(13(14(17)18)22-23-24)7-26-12-6-5-10(15(19)25)20-21-12/h1-6,14H,7H2,(H2,19,25) +CH$LINK: PUBCHEM CID:72700726 +CH$LINK: INCHIKEY VQVLEDQDCNRDNQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.055 min +MS$FOCUSED_ION: BASE_PEAK 365.0967 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a6s-0900000000-4e0abc1526d63c27ac7c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0042 CHF2+ 1 51.0041 1.83 + 51.0229 C4H3+ 1 51.0229 -0.62 + 71.029 C4H4F+ 1 71.0292 -1.54 + 75.023 C6H3+ 2 75.0229 0.9 + 79.0294 C4H3N2+ 1 79.0291 4.11 + 80.0131 C4H2NO+ 1 80.0131 -0.02 + 82.0289 C4H4NO+ 1 82.0287 1.74 + 84.0242 C4H3FN+ 1 84.0244 -2.07 + 95.0294 C6H4F+ 2 95.0292 2.32 + 97.0398 C4H5N2O+ 1 97.0396 1.52 + 113.0398 C6H6FO+ 2 113.0397 1.12 + 121.0448 C8H6F+ 2 121.0448 0.17 + 123.0352 C6H4FN2+ 2 123.0353 -0.69 + 124.0508 C5H6N3O+ 2 124.0505 1.96 + 127.035 C2H4F3N3+ 2 127.0352 -1.63 + 128.0495 C9H6N+ 2 128.0495 0.14 + 131.0294 C9H4F+ 2 131.0292 1.71 + 146.0602 C9H8NO+ 2 146.06 1.3 + 147.0482 C9H6FN+ 3 147.0479 2.33 + 148.0557 C9H7FN+ 2 148.0557 -0.25 + 150.0347 C3H4F2N4O+ 2 150.0348 -0.25 + 151.0354 C9H5F2+ 2 151.0354 0.33 + 152.031 C8H4F2N+ 2 152.0306 2.27 + 152.0454 C6H6N3O2+ 2 152.0455 -0.27 + 158.0401 C10H5FN+ 2 158.0401 0 + 166.0464 C4H5F3N4+ 2 166.0461 1.63 + 176.0314 C7H5F3NO+ 2 176.0318 -1.87 + 176.0505 C5H6F2N4O+ 2 176.0504 0.48 + 178.0462 C10H6F2N+ 2 178.0463 -0.29 + 179.0542 C5H6F3N4+ 2 179.0539 1.78 + 191.042 C10H5F2N2+ 3 191.0415 2.39 + 196.0562 C5H7F3N4O+ 4 196.0566 -2.14 + 198.0525 C10H7F3N+ 1 198.0525 -0.03 + 216.0619 C13H8F2N+ 2 216.0619 -0.27 + 225.0695 C8H7F2N6+ 3 225.0695 0.31 + 226.0579 C10H7F3N3+ 2 226.0587 -3.26 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 51.0042 307864.6 16 + 51.0229 371543.3 20 + 71.029 279958 15 + 75.023 504909.2 27 + 79.0294 164636.1 9 + 80.0131 722120.2 39 + 82.0289 754487.8 41 + 84.0242 347734.1 19 + 95.0294 1120823.8 61 + 97.0398 916134.2 50 + 113.0398 3315995.5 183 + 121.0448 805804.2 44 + 123.0352 5547366.5 306 + 124.0508 458853.1 25 + 127.035 446992.1 24 + 128.0495 1974627.8 109 + 131.0294 256263.1 14 + 146.0602 165156.2 9 + 147.0482 156300.4 8 + 148.0557 9648284 532 + 150.0347 296567.1 16 + 151.0354 6826406.5 376 + 152.031 254951 14 + 152.0454 448878.2 24 + 158.0401 18093398 999 + 166.0464 862931.6 47 + 176.0314 286840.6 15 + 176.0505 1040603.1 57 + 178.0462 8469893 467 + 179.0542 403720.9 22 + 191.042 145097.9 8 + 196.0562 1174027.5 64 + 198.0525 973101.5 53 + 216.0619 467208.3 25 + 225.0695 422048.2 23 + 226.0579 2880222.5 159 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000805.txt b/Eawag/MSBNK-Eawag-EQ10000805.txt new file mode 100644 index 00000000000..09409bab14c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000805.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Eawag-EQ10000805 +RECORD_TITLE: BI-1030; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100008 +CH$NAME: BI-1030 +CH$NAME: 6-[[5-(difluoromethyl)-3-(4-fluorophenyl)triazol-4-yl]methoxy]pyridazine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11F3N6O2 +CH$EXACT_MASS: 364.089558252 +CH$SMILES: NC(=O)C1=NN=C(OCC2=C(N=NN2C2=CC=C(F)C=C2)C(F)F)C=C1 +CH$IUPAC: InChI=1S/C15H11F3N6O2/c16-8-1-3-9(4-2-8)24-11(13(14(17)18)22-23-24)7-26-12-6-5-10(15(19)25)20-21-12/h1-6,14H,7H2,(H2,19,25) +CH$LINK: PUBCHEM CID:72700726 +CH$LINK: INCHIKEY VQVLEDQDCNRDNQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.055 min +MS$FOCUSED_ION: BASE_PEAK 365.0967 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-1900000000-0915de1c12939dfb6310 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0042 CHF2+ 1 51.0041 2.13 + 51.0229 C4H3+ 1 51.0229 0.28 + 52.018 C3H2N+ 1 52.0182 -3.49 + 53.0022 C3HO+ 1 53.0022 -0.02 + 54.0337 C3H4N+ 1 54.0338 -2.17 + 57.0135 C3H2F+ 1 57.0135 0.2 + 71.0291 C4H4F+ 1 71.0292 -0.35 + 75.0229 C6H3+ 2 75.0229 -0.63 + 79.0291 C4H3N2+ 1 79.0291 0.35 + 80.0131 C4H2NO+ 1 80.0131 -0.4 + 81.0448 C4H5N2+ 1 81.0447 1.27 + 82.0285 C4H4NO+ 1 82.0287 -3.01 + 84.0242 C4H3FN+ 1 84.0244 -2.43 + 91.0541 C2H6FN3+ 2 91.054 0.61 + 95.0292 C6H4F+ 2 95.0292 0.79 + 95.049 C6H7O+ 2 95.0491 -1.51 + 97.0398 C4H5N2O+ 1 97.0396 1.6 + 107.0289 C2H3F2N3+ 2 107.029 -0.11 + 113.0399 C6H6FO+ 2 113.0397 1.72 + 119.0491 C8H7O+ 2 119.0491 -0.34 + 122.04 C7H5FN+ 2 122.0401 -0.1 + 123.0353 C6H4FN2+ 2 123.0353 -0.25 + 124.0504 FH5N6O+ 2 124.0503 0.18 + 127.0352 C2H4F3N3+ 2 127.0352 0.35 + 129.0447 C8H5N2+ 2 129.0447 -0.3 + 131.0292 C9H4F+ 2 131.0292 0.54 + 134.0403 C8H5FN+ 3 134.0401 2.06 + 147.0482 C9H6FN+ 3 147.0479 2.12 + 148.0556 C9H7FN+ 2 148.0557 -0.45 + 152.0307 C8H4F2N+ 2 152.0306 0.67 + 158.04 C10H5FN+ 2 158.0401 -0.1 + 164.0501 C4H6F2N4O+ 4 164.0504 -2.18 + 166.0465 C4H5F3N4+ 2 166.0461 2.46 + 173.0509 C10H6FN2+ 2 173.051 -0.39 + 176.0318 C7H5F3NO+ 1 176.0318 -0.05 + 176.0504 C5H6F2N4O+ 2 176.0504 -0.21 + 178.0462 C10H6F2N+ 2 178.0463 -0.46 + 179.0547 C5H6F3N4+ 3 179.0539 4.25 + 198.0526 C10H7F3N+ 1 198.0525 0.35 + 224.0616 C8H6F2N6+ 2 224.0617 -0.38 + 226.0587 C10H7F3N3+ 3 226.0587 0.25 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 51.0042 684538.8 36 + 51.0229 498845.9 26 + 52.018 178977.8 9 + 53.0022 226575.3 12 + 54.0337 247639.3 13 + 57.0135 162839.3 8 + 71.0291 245472.2 13 + 75.0229 1990566.5 106 + 79.0291 305359.4 16 + 80.0131 1033309.9 55 + 81.0448 155550.5 8 + 82.0285 323970.2 17 + 84.0242 352099.2 18 + 91.0541 195720.1 10 + 95.0292 2125065.2 113 + 95.049 132341.6 7 + 97.0398 723260.1 38 + 107.0289 143002 7 + 113.0399 3615094.8 193 + 119.0491 247923.4 13 + 122.04 243910.4 13 + 123.0353 5681266 303 + 124.0504 249550.8 13 + 127.0352 486939.4 26 + 129.0447 721747.2 38 + 131.0292 1253086.1 67 + 134.0403 273680.5 14 + 147.0482 310219.7 16 + 148.0556 6261541 334 + 152.0307 339693.4 18 + 158.04 18678784 999 + 164.0501 186521 9 + 166.0465 821325.8 43 + 173.0509 661358.5 35 + 176.0318 265043.4 14 + 176.0504 705801.5 37 + 178.0462 2541183.8 135 + 179.0547 236403.7 12 + 198.0526 177805.6 9 + 224.0616 203128.6 10 + 226.0587 2631872.2 140 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000806.txt b/Eawag/MSBNK-Eawag-EQ10000806.txt new file mode 100644 index 00000000000..e3a0acb56bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000806.txt @@ -0,0 +1,132 @@ +ACCESSION: MSBNK-Eawag-EQ10000806 +RECORD_TITLE: BI-1030; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100008 +CH$NAME: BI-1030 +CH$NAME: 6-[[5-(difluoromethyl)-3-(4-fluorophenyl)triazol-4-yl]methoxy]pyridazine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11F3N6O2 +CH$EXACT_MASS: 364.089558252 +CH$SMILES: NC(=O)C1=NN=C(OCC2=C(N=NN2C2=CC=C(F)C=C2)C(F)F)C=C1 +CH$IUPAC: InChI=1S/C15H11F3N6O2/c16-8-1-3-9(4-2-8)24-11(13(14(17)18)22-23-24)7-26-12-6-5-10(15(19)25)20-21-12/h1-6,14H,7H2,(H2,19,25) +CH$LINK: PUBCHEM CID:72700726 +CH$LINK: INCHIKEY VQVLEDQDCNRDNQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.055 min +MS$FOCUSED_ION: BASE_PEAK 365.0967 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-2900000000-537182498b234a40b513 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0041 CHF2+ 1 51.0041 0.26 + 51.023 C4H3+ 1 51.0229 1.77 + 52.0181 C3H2N+ 1 52.0182 -1.15 + 53.0022 C3HO+ 1 53.0022 0.85 + 54.0338 C3H4N+ 1 54.0338 -0.2 + 57.0136 C3H2F+ 1 57.0135 1.6 + 67.0293 C3H3N2+ 1 67.0291 2.79 + 71.0291 C4H4F+ 1 71.0292 -1.32 + 74.0154 C6H2+ 1 74.0151 4.05 + 75.0229 C6H3+ 2 75.0229 -0.63 + 77.0386 C6H5+ 2 77.0386 0.39 + 79.0292 C4H3N2+ 1 79.0291 1.02 + 80.013 C4H2NO+ 1 80.0131 -1.45 + 82.0285 C4H4NO+ 1 82.0287 -2.91 + 83.0291 F2H3N3+ 2 83.029 1.16 + 84.0243 C4H3FN+ 1 84.0244 -1.16 + 91.0542 C2H6FN3+ 2 91.054 1.95 + 95.0291 C6H4F+ 2 95.0292 -0.41 + 95.049 C6H7O+ 2 95.0491 -1.99 + 97.0396 C4H5N2O+ 1 97.0396 -0.44 + 101.0384 C3H4FN3+ 2 101.0384 0.03 + 107.029 C2H3F2N3+ 2 107.029 0.17 + 113.0399 C6H6FO+ 2 113.0397 1.39 + 119.0286 C8H4F+ 2 119.0292 -4.4 + 121.0449 C8H6F+ 2 121.0448 0.42 + 123.0352 C6H4FN2+ 2 123.0353 -0.69 + 125.0197 C7H3F2+ 2 125.0197 -0.22 + 127.0352 C2H4F3N3+ 2 127.0352 0.41 + 128.0496 C9H6N+ 2 128.0495 0.86 + 129.0445 C8H5N2+ 2 129.0447 -1.84 + 131.0291 C9H4F+ 2 131.0292 -0.51 + 134.04 C8H5FN+ 2 134.0401 -0.22 + 146.0395 C4H4F2N4+ 2 146.0399 -2.47 + 146.0604 C9H8NO+ 3 146.06 2.24 + 147.0351 C3H3F2N5+ 2 147.0351 0.08 + 148.0556 C9H7FN+ 2 148.0557 -0.56 + 150.0347 C3H4F2N4O+ 2 150.0348 -0.25 + 151.0353 C9H5F2+ 2 151.0354 -0.48 + 152.0309 C8H4F2N+ 2 152.0306 1.67 + 154.0397 C4H3FN6+ 2 154.0398 -0.55 + 158.04 C10H5FN+ 2 158.0401 -0.49 + 166.0462 C4H5F3N4+ 2 166.0461 0.71 + 173.0509 C10H6FN2+ 2 173.051 -0.13 + 176.0511 C10H7FNO+ 4 176.0506 2.73 + 226.0584 C10H7F3N3+ 2 226.0587 -1.24 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 51.0041 561715.8 38 + 51.023 449518.6 31 + 52.0181 347793.2 24 + 53.0022 437715 30 + 54.0338 339535.2 23 + 57.0136 387897.7 26 + 67.0293 236526.7 16 + 71.0291 200721.1 13 + 74.0154 202865.6 14 + 75.0229 4922424.5 340 + 77.0386 283882 19 + 79.0292 181992.8 12 + 80.013 1184157.1 81 + 82.0285 230355.5 15 + 83.0291 314240.8 21 + 84.0243 157998.4 10 + 91.0542 518524.3 35 + 95.0291 2512954.8 173 + 95.049 176931.6 12 + 97.0396 387336.4 26 + 101.0384 795844.8 55 + 107.029 444710.1 30 + 113.0399 3098932.2 214 + 119.0286 219122.8 15 + 121.0449 1644595.4 113 + 123.0352 4348928 300 + 125.0197 309105.2 21 + 127.0352 216352 14 + 128.0496 2183647 151 + 129.0445 1407727.8 97 + 131.0291 3582377.5 247 + 134.04 248030.5 17 + 146.0395 701182.9 48 + 146.0604 180920.6 12 + 147.0351 351239.2 24 + 148.0556 3425898.8 237 + 150.0347 294737.6 20 + 151.0353 6584895 455 + 152.0309 514508.2 35 + 154.0397 281492.3 19 + 158.04 14436609 999 + 166.0462 515489.1 35 + 173.0509 400126.7 27 + 176.0511 349709.5 24 + 226.0584 1238141.2 85 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000807.txt b/Eawag/MSBNK-Eawag-EQ10000807.txt new file mode 100644 index 00000000000..16a833bf948 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000807.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ10000807 +RECORD_TITLE: BI-1030; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100008 +CH$NAME: BI-1030 +CH$NAME: 6-[[5-(difluoromethyl)-3-(4-fluorophenyl)triazol-4-yl]methoxy]pyridazine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11F3N6O2 +CH$EXACT_MASS: 364.089558252 +CH$SMILES: NC(=O)C1=NN=C(OCC2=C(N=NN2C2=CC=C(F)C=C2)C(F)F)C=C1 +CH$IUPAC: InChI=1S/C15H11F3N6O2/c16-8-1-3-9(4-2-8)24-11(13(14(17)18)22-23-24)7-26-12-6-5-10(15(19)25)20-21-12/h1-6,14H,7H2,(H2,19,25) +CH$LINK: PUBCHEM CID:72700726 +CH$LINK: INCHIKEY VQVLEDQDCNRDNQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.055 min +MS$FOCUSED_ION: BASE_PEAK 365.0967 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-8900000000-078495f74922f6e8ac5a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0041 CHF2+ 1 51.0041 -0.26 + 51.0228 C4H3+ 1 51.0229 -3.09 + 52.0182 C3H2N+ 1 52.0182 0.47 + 53.002 C3HO+ 1 53.0022 -3.83 + 54.0338 C3H4N+ 1 54.0338 -0.27 + 57.0135 C3H2F+ 1 57.0135 0.66 + 63.0228 C5H3+ 2 63.0229 -1.56 + 67.0291 C3H3N2+ 1 67.0291 0.06 + 69.0136 C4H2F+ 1 69.0135 0.73 + 74.015 C6H2+ 2 74.0151 -1.11 + 75.0229 C6H3+ 2 75.0229 -0.63 + 79.0293 C4H3N2+ 1 79.0291 3.05 + 80.0132 C4H2NO+ 1 80.0131 0.84 + 81.0135 C5H2F+ 2 81.0135 -0.51 + 83.029 F2H3N3+ 2 83.029 1.07 + 91.0541 C2H6FN3+ 2 91.054 1.11 + 95.0292 C6H4F+ 2 95.0292 0.47 + 95.0494 C6H7O+ 1 95.0491 3.23 + 101.0198 C5H3F2+ 2 101.0197 0.38 + 101.0384 C3H4FN3+ 2 101.0384 0.4 + 105.0133 C2HF2N3+ 2 105.0133 0.22 + 107.0288 C2H3F2N3+ 2 107.029 -1.39 + 108.0245 CH2F2N4+ 2 108.0242 2.61 + 121.0449 C8H6F+ 2 121.0448 0.55 + 123.0354 C6H4FN2+ 2 123.0353 0.49 + 125.0199 C7H3F2+ 2 125.0197 1.12 + 127.0356 C7H5F2+ 2 127.0354 1.84 + 128.0496 C9H6N+ 2 128.0495 0.74 + 129.0445 C8H5N2+ 2 129.0447 -1.48 + 131.0291 C9H4F+ 2 131.0292 -0.62 + 132.0241 C3H2F2N4+ 2 132.0242 -0.92 + 134.04 C8H5FN+ 2 134.0401 -0.33 + 146.0399 C4H4F2N4+ 2 146.0399 0.35 + 147.0349 C3H3F2N5+ 2 147.0351 -1.69 + 148.0555 C9H7FN+ 2 148.0557 -1.38 + 151.0354 C9H5F2+ 2 151.0354 -0.07 + 154.0393 C4H3FN6+ 2 154.0398 -3.23 + 158.04 C10H5FN+ 2 158.0401 -0.49 + 176.03 C10H4F2N+ 2 176.0306 -3.44 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 51.0041 643049.8 41 + 51.0228 680126 43 + 52.0182 818593.6 52 + 53.002 760028.2 48 + 54.0338 335456.3 21 + 57.0135 1086276.5 69 + 63.0228 220826.5 14 + 67.0291 338743.9 21 + 69.0136 207145.8 13 + 74.015 1627074.9 104 + 75.0229 15527940 999 + 79.0293 151074.8 9 + 80.0132 812666.6 52 + 81.0135 795548.9 51 + 83.029 1047357.1 67 + 91.0541 623779.9 40 + 95.0292 2092904.5 134 + 95.0494 280070.5 18 + 101.0198 495861.9 31 + 101.0384 1935476.1 124 + 105.0133 212971.3 13 + 107.0288 1083262.9 69 + 108.0245 328284.3 21 + 121.0449 432400.1 27 + 123.0354 2646175.8 170 + 125.0199 1057198.2 68 + 127.0356 273136 17 + 128.0496 577941.4 37 + 129.0445 1982225.6 127 + 131.0291 6687596.5 430 + 132.0241 687090.6 44 + 134.04 211475.6 13 + 146.0399 366243.9 23 + 147.0349 259056.1 16 + 148.0555 968351.8 62 + 151.0354 4108764 264 + 154.0393 176639 11 + 158.04 6568725 422 + 176.03 373613.8 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000808.txt b/Eawag/MSBNK-Eawag-EQ10000808.txt new file mode 100644 index 00000000000..09e72e82ab0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000808.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10000808 +RECORD_TITLE: BI-1030; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100008 +CH$NAME: BI-1030 +CH$NAME: 6-[[5-(difluoromethyl)-3-(4-fluorophenyl)triazol-4-yl]methoxy]pyridazine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11F3N6O2 +CH$EXACT_MASS: 364.089558252 +CH$SMILES: NC(=O)C1=NN=C(OCC2=C(N=NN2C2=CC=C(F)C=C2)C(F)F)C=C1 +CH$IUPAC: InChI=1S/C15H11F3N6O2/c16-8-1-3-9(4-2-8)24-11(13(14(17)18)22-23-24)7-26-12-6-5-10(15(19)25)20-21-12/h1-6,14H,7H2,(H2,19,25) +CH$LINK: PUBCHEM CID:72700726 +CH$LINK: INCHIKEY VQVLEDQDCNRDNQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.055 min +MS$FOCUSED_ION: BASE_PEAK 365.0967 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9300000000-ac8dd8bc81f46ab191ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.51 + 51.004 CHF2+ 1 51.0041 -1.39 + 51.0229 C4H3+ 1 51.0229 -0.39 + 52.0181 C3H2N+ 1 52.0182 -1.29 + 53.0022 C3HO+ 1 53.0022 -0.66 + 54.0339 C3H4N+ 1 54.0338 1.64 + 57.0135 C3H2F+ 1 57.0135 -0.34 + 59.0294 C3H4F+ 1 59.0292 3.62 + 63.0229 C5H3+ 2 63.0229 -0.23 + 67.0292 C3H3N2+ 1 67.0291 1.43 + 69.0134 C4H2F+ 1 69.0135 -1.59 + 74.015 C6H2+ 2 74.0151 -0.7 + 75.0229 C6H3+ 2 75.0229 -0.63 + 77.0387 C6H5+ 2 77.0386 1.38 + 80.0131 C4H2NO+ 1 80.0131 -0.4 + 81.0134 C5H2F+ 2 81.0135 -1.17 + 82.0087 C4HFN+ 1 82.0088 -0.25 + 93.0135 C6H2F+ 2 93.0135 -0.46 + 94.0213 C6H3F+ 2 94.0213 -0.59 + 95.0488 C6H7O+ 2 95.0491 -3.44 + 99.0229 C8H3+ 2 99.0229 -0.64 + 101.0198 C5H3F2+ 2 101.0197 0.3 + 101.0383 C3H4FN3+ 2 101.0384 -1.03 + 108.0244 CH2F2N4+ 2 108.0242 2.05 + 113.0397 C6H6FO+ 2 113.0397 -0.37 + 119.0289 C8H4F+ 2 119.0292 -2.42 + 119.0493 C8H7O+ 2 119.0491 1.45 + 129.0447 C8H5N2+ 2 129.0447 -0.18 + 131.0291 C9H4F+ 2 131.0292 -0.16 + 132.0244 C3H2F2N4+ 2 132.0242 1.27 + 148.0553 C9H7FN+ 2 148.0557 -2.51 + 151.0354 C9H5F2+ 2 151.0354 0.33 + 158.04 C10H5FN+ 2 158.0401 -0.1 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 50.0152 345886.8 17 + 51.004 765098 37 + 51.0229 1307721.1 64 + 52.0181 955554.6 47 + 53.0022 573632.4 28 + 54.0339 220722.9 10 + 57.0135 2679714.2 131 + 59.0294 325497.1 16 + 63.0229 495982 24 + 67.0292 178241.5 8 + 69.0134 936933.1 46 + 74.015 5351788.5 263 + 75.0229 20285866 999 + 77.0387 464770.4 22 + 80.0131 317492.3 15 + 81.0134 2323603.5 114 + 82.0087 197524.5 9 + 93.0135 286255.9 14 + 94.0213 187940.4 9 + 95.0488 207302 10 + 99.0229 1043580.1 51 + 101.0198 696893.8 34 + 101.0383 1130045.8 55 + 108.0244 337106.2 16 + 113.0397 1018196.2 50 + 119.0289 163425.7 8 + 119.0493 651227.2 32 + 129.0447 960711.1 47 + 131.0291 5111400.5 251 + 132.0244 521314.6 25 + 148.0553 238222.1 11 + 151.0354 1330497.8 65 + 158.04 1439222.2 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ10000809.txt b/Eawag/MSBNK-Eawag-EQ10000809.txt new file mode 100644 index 00000000000..d806784756b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10000809.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10000809 +RECORD_TITLE: BI-1030; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100008 +CH$NAME: BI-1030 +CH$NAME: 6-[[5-(difluoromethyl)-3-(4-fluorophenyl)triazol-4-yl]methoxy]pyridazine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11F3N6O2 +CH$EXACT_MASS: 364.089558252 +CH$SMILES: NC(=O)C1=NN=C(OCC2=C(N=NN2C2=CC=C(F)C=C2)C(F)F)C=C1 +CH$IUPAC: InChI=1S/C15H11F3N6O2/c16-8-1-3-9(4-2-8)24-11(13(14(17)18)22-23-24)7-26-12-6-5-10(15(19)25)20-21-12/h1-6,14H,7H2,(H2,19,25) +CH$LINK: PUBCHEM CID:72700726 +CH$LINK: INCHIKEY VQVLEDQDCNRDNQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-394 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.055 min +MS$FOCUSED_ION: BASE_PEAK 365.0967 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00b9-9100000000-d58f54d5b8bbfd200f32 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.22 + 51.0039 CHF2+ 1 51.0041 -3.78 + 51.0229 C4H3+ 1 51.0229 0.05 + 52.0181 C3H2N+ 1 52.0182 -1 + 53.0021 C3HO+ 1 53.0022 -1.17 + 54.0338 C3H4N+ 1 54.0338 -1.33 + 57.0135 C3H2F+ 1 57.0135 -0.94 + 63.0228 C5H3+ 2 63.0229 -1.5 + 69.0133 C4H2F+ 1 69.0135 -2.58 + 74.0151 C6H2+ 2 74.0151 -0.49 + 75.0229 C6H3+ 2 75.0229 -0.83 + 77.0387 C6H5+ 2 77.0386 1.57 + 81.0135 C5H2F+ 2 81.0135 -0.33 + 82.0087 C4HFN+ 1 82.0088 -1.18 + 83.0288 F2H3N3+ 2 83.029 -1.5 + 93.0135 C6H2F+ 2 93.0135 0.36 + 94.0213 C6H3F+ 2 94.0213 -0.27 + 95.0291 C6H4F+ 2 95.0292 -0.89 + 99.0231 C8H3+ 2 99.0229 1.36 + 101.0198 C5H3F2+ 2 101.0197 0.98 + 105.0133 C2HF2N3+ 2 105.0133 0.36 + 119.0493 C8H7O+ 2 119.0491 1.71 + 123.0352 C6H4FN2+ 2 123.0353 -0.63 + 125.0198 C7H3F2+ 2 125.0197 0.94 + 129.0446 C8H5N2+ 2 129.0447 -0.89 + 131.0292 C9H4F+ 2 131.0292 0.43 + 151.0356 C9H5F2+ 3 151.0354 1.14 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 50.0151 642608.9 40 + 51.0039 951924.9 59 + 51.0229 1329953.9 83 + 52.0181 917330.4 57 + 53.0021 317307.1 19 + 54.0338 128402.8 8 + 57.0135 3930067 245 + 63.0228 815052.5 50 + 69.0133 1057215.6 65 + 74.0151 9931989 619 + 75.0229 16004266 999 + 77.0387 132124.6 8 + 81.0135 2176995.2 135 + 82.0087 278059.9 17 + 83.0288 791530.7 49 + 93.0135 260073.8 16 + 94.0213 247719.1 15 + 95.0291 311078.7 19 + 99.0231 754450.2 47 + 101.0198 285856.7 17 + 105.0133 777345.6 48 + 119.0493 179003.2 11 + 123.0352 336011.7 20 + 125.0198 695971.2 43 + 129.0446 365626.5 22 + 131.0292 1939786.6 121 + 151.0356 218609.4 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001001.txt b/Eawag/MSBNK-Eawag-EQ10001001.txt new file mode 100644 index 00000000000..99984aca803 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001001.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10001001 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.834 min +MS$FOCUSED_ION: BASE_PEAK 452.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0000900000-7136a583185dd15cf2f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 240.058 C18H8O+ 3 240.057 4.51 + 452.1188 C22H19FN5O3S+ 1 452.1187 0.28 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 240.058 1880924.8 2 + 452.1188 864971200 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001002.txt b/Eawag/MSBNK-Eawag-EQ10001002.txt new file mode 100644 index 00000000000..8521d678e52 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001002.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10001002 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.834 min +MS$FOCUSED_ION: BASE_PEAK 452.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udl-0060900000-909d7c46c049bfa8291e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 133.0522 C8H7NO+ 3 133.0522 -0.32 + 133.0761 C8H9N2+ 3 133.076 0.89 + 134.0599 C3H7FN4O+ 3 134.0598 0.38 + 135.0679 C8H9NO+ 2 135.0679 0.26 + 240.0568 C18H8O+ 5 240.057 -0.7 + 241.0598 C11H7N5O2+ 3 241.0594 1.69 + 269.0834 C14H10FN4O+ 5 269.0833 0.17 + 372.1271 C21H15FN5O+ 3 372.1255 4.25 + 452.1188 C22H19FN5O3S+ 1 452.1187 0.28 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 133.0522 1742453.4 4 + 133.0761 5370842.5 13 + 134.0599 2775175.5 7 + 135.0679 3492809.2 8 + 240.0568 281713568 722 + 241.0598 10372400 26 + 269.0834 1682356.2 4 + 372.1271 2380903.5 6 + 452.1188 389532480 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001003.txt b/Eawag/MSBNK-Eawag-EQ10001003.txt new file mode 100644 index 00000000000..546882efc49 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001003.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ10001003 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.834 min +MS$FOCUSED_ION: BASE_PEAK 452.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-0ae4cd4d46c42b309b9b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0495 C8H6N+ 2 116.0495 0.54 + 117.0572 C8H7N+ 3 117.0573 -0.62 + 133.0526 C8H7NO+ 2 133.0522 3 + 133.076 C8H9N2+ 3 133.076 -0.14 + 134.06 C3H7FN4O+ 3 134.0598 1.29 + 135.0678 C8H9NO+ 3 135.0679 -0.41 + 158.0412 C4H11FO3S+ 1 158.0407 2.67 + 185.0512 C11H6FN2+ 3 185.051 1.52 + 212.0619 C9H12N2O2S+ 5 212.0614 2.16 + 213.068 C7H11N5OS+ 3 213.0679 0.44 + 230.0725 C12H9FN3O+ 4 230.0724 0.27 + 231.0748 C10H9N5O2+ 1 231.0751 -1.07 + 240.0568 C18H8O+ 5 240.057 -0.7 + 241.0599 C11H7N5O2+ 3 241.0594 2.07 + 269.0833 C14H10FN4O+ 5 269.0833 0.05 + 372.1257 C21H15FN5O+ 1 372.1255 0.56 + 452.1198 C22H19FN5O3S+ 1 452.1187 2.31 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 116.0495 1339371.8 3 + 117.0572 2485514 7 + 133.0526 10313639 30 + 133.076 17830238 52 + 134.06 9323484 27 + 135.0678 3668149.2 10 + 158.0412 1915382 5 + 185.0512 7149892.5 21 + 212.0619 36255208 107 + 213.068 2069849 6 + 230.0725 100781296 298 + 231.0748 3039675.2 9 + 240.0568 336835392 999 + 241.0599 8653942 25 + 269.0833 1414628.8 4 + 372.1257 1439592.9 4 + 452.1198 6031022.5 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001004.txt b/Eawag/MSBNK-Eawag-EQ10001004.txt new file mode 100644 index 00000000000..c7d62f5e52f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001004.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ10001004 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.834 min +MS$FOCUSED_ION: BASE_PEAK 452.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0490000000-8b974921c2574720c455 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0496 C7H6N+ 2 104.0495 1.19 + 118.0651 C8H8N+ 2 118.0651 -0.09 + 132.0681 C8H8N2+ 3 132.0682 -0.49 + 133.0526 C8H7NO+ 2 133.0522 3 + 133.076 C8H9N2+ 3 133.076 -0.02 + 134.06 C3H7FN4O+ 3 134.0598 1.41 + 158.0401 C4H11FO3S+ 4 158.0407 -3.8 + 185.051 C11H6FN2+ 4 185.051 0.2 + 186.0552 C8H9FNO3+ 3 186.0561 -4.9 + 192.0555 CH11FN5O3S+ 4 192.0561 -3.16 + 203.0613 C11H8FN2O+ 4 203.0615 -1.03 + 212.0618 C9H12N2O2S+ 5 212.0614 2.09 + 214.0774 C12H9FN3+ 5 214.0775 -0.59 + 230.0724 C12H9FN3O+ 4 230.0724 0.07 + 231.0752 C10H9N5O2+ 2 231.0751 0.38 + 240.0566 C18H8O+ 5 240.057 -1.47 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 104.0496 2437223.2 12 + 118.0651 6940957 35 + 132.0681 1682718.2 8 + 133.0526 12956078 65 + 133.076 20584288 104 + 134.06 17134532 87 + 158.0401 43970124 223 + 185.051 75184192 381 + 186.0552 3608464.5 18 + 192.0555 2355245 11 + 203.0613 4648283 23 + 212.0618 98563768 500 + 214.0774 5206930.5 26 + 230.0724 196674512 999 + 231.0752 10375825 52 + 240.0566 88528864 449 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001005.txt b/Eawag/MSBNK-Eawag-EQ10001005.txt new file mode 100644 index 00000000000..6f4cf33d407 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001005.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ10001005 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.834 min +MS$FOCUSED_ION: BASE_PEAK 452.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4r-0940000000-8dd41bee8dbbe6ff5552 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0386 C7H5+ 2 89.0386 0.36 + 104.0495 C7H6N+ 2 104.0495 0.45 + 105.0573 C7H7N+ 2 105.0573 -0.04 + 106.0652 C7H8N+ 2 106.0651 0.62 + 116.0495 C8H6N+ 2 116.0495 0.48 + 117.0572 C8H7N+ 3 117.0573 -0.82 + 118.0654 C8H8N+ 3 118.0651 2.5 + 133.0761 C8H9N2+ 3 133.076 0.78 + 134.0399 C8H5FN+ 3 134.0401 -1.36 + 134.0602 C3H7FN4O+ 2 134.0598 2.32 + 135.0476 C5H11O2S+ 3 135.0474 1.44 + 158.0401 C4H11FO3S+ 4 158.0407 -3.99 + 159.0441 C10H7O2+ 2 159.0441 0.35 + 161.0516 C9H6FN2+ 2 161.051 3.75 + 165.045 FH10N4O3S+ 4 165.0452 -1.43 + 176.0508 C10H7FNO+ 3 176.0506 0.82 + 185.051 C11H6FN2+ 4 185.051 0.36 + 186.0567 C8H9FNO3+ 2 186.0561 3.22 + 192.0555 CH11FN5O3S+ 4 192.0561 -3 + 203.0618 C11H8FN2O+ 3 203.0615 1.3 + 211.054 C6H12FN2O3S+ 5 211.0547 -3.26 + 212.0619 C9H12N2O2S+ 5 212.0614 2.3 + 213.0686 C7H11N5OS+ 4 213.0679 3.59 + 214.0776 C12H9FN3+ 5 214.0775 0.34 + 230.0725 C12H9FN3O+ 4 230.0724 0.4 + 231.0756 C10H9N5O2+ 3 231.0751 2.3 + 240.057 C18H8O+ 5 240.057 0.31 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 89.0386 2952571.5 18 + 104.0495 6425661.5 40 + 105.0573 8074772 51 + 106.0652 4828624.5 30 + 116.0495 10341629 65 + 117.0572 3821206.8 24 + 118.0654 7121121 45 + 133.0761 14155585 89 + 134.0399 4182795 26 + 134.0602 13118993 83 + 135.0476 3543612.8 22 + 158.0401 157415424 999 + 159.0441 3432528 21 + 161.0516 2184334.2 13 + 165.045 10055577 63 + 176.0508 2368826.5 15 + 185.051 110379832 700 + 186.0567 3998497.8 25 + 192.0555 7003993.5 44 + 203.0618 6522805 41 + 211.054 12403149 78 + 212.0619 75414640 478 + 213.0686 7791717.5 49 + 214.0776 2950411.8 18 + 230.0725 76784576 487 + 231.0756 1783932.2 11 + 240.057 8822905 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001006.txt b/Eawag/MSBNK-Eawag-EQ10001006.txt new file mode 100644 index 00000000000..c8684228b53 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001006.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Eawag-EQ10001006 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.834 min +MS$FOCUSED_ION: BASE_PEAK 452.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0910000000-17ffe2ceb8fd6901ef70 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0181 C4H2N+ 1 64.0182 -1.84 + 78.0338 C5H4N+ 2 78.0338 -0.71 + 79.054 CH6FN3+ 2 79.054 -0.57 + 83.0291 C5H4F+ 1 83.0292 -0.51 + 91.0541 C2H6FN3+ 2 91.054 0.69 + 104.0496 C7H6N+ 2 104.0495 0.97 + 105.0574 C7H7N+ 2 105.0573 1.41 + 106.0655 C7H8N+ 3 106.0651 3.07 + 107.0291 C7H4F+ 1 107.0292 -0.41 + 110.0404 C6H5FN+ 2 110.0401 2.86 + 116.0495 C8H6N+ 2 116.0495 0.35 + 117.0574 C8H7N+ 2 117.0573 0.62 + 118.0652 C8H8N+ 2 118.0651 0.63 + 131.029 C9H4F+ 2 131.0292 -1.55 + 132.0683 C8H8N2+ 3 132.0682 0.78 + 133.0445 CH10FN2O2S+ 2 133.0442 2.24 + 133.0759 C8H9N2+ 3 133.076 -0.6 + 134.0401 C8H5FN+ 3 134.0401 0.47 + 134.0599 C3H7FN4O+ 3 134.0598 0.27 + 135.0484 C8H6FN+ 2 135.0479 3.52 + 147.0356 C8H4FN2+ 2 147.0353 2.04 + 148.0307 C12H4+ 4 148.0308 -0.12 + 152.0509 C8H7FNO+ 2 152.0506 1.99 + 158.0401 C4H11FO3S+ 4 158.0407 -4.28 + 159.0446 C10H7O2+ 3 159.0441 3.13 + 161.0502 C9H6FN2+ 3 161.051 -4.77 + 165.0449 FH10N4O3S+ 4 165.0452 -1.71 + 176.0506 C10H7FNO+ 3 176.0506 -0.05 + 185.051 C11H6FN2+ 4 185.051 0.03 + 193.0513 C5H11N3O3S+ 4 193.0516 -1.62 + 203.0619 C11H8FN2O+ 2 203.0615 2.13 + 211.0542 C6H12FN2O3S+ 5 211.0547 -2.68 + 212.0618 C9H12N2O2S+ 5 212.0614 2.01 + 213.0682 C7H11N5OS+ 3 213.0679 1.44 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 64.0181 1958149.2 9 + 78.0338 1126043.2 5 + 79.054 2451656.2 11 + 83.0291 1763881.8 8 + 91.0541 3745809.2 17 + 104.0496 9055913 43 + 105.0574 6255301 30 + 106.0655 5188923.5 24 + 107.0291 3430612.2 16 + 110.0404 1307996 6 + 116.0495 10280493 49 + 117.0574 4759192.5 22 + 118.0652 4935017.5 23 + 131.029 2248268 10 + 132.0683 1193839.1 5 + 133.0445 3934768.5 18 + 133.0759 10126286 48 + 134.0401 6535737.5 31 + 134.0599 6397897 30 + 135.0484 5898931 28 + 147.0356 1911984.4 9 + 148.0307 2175181 10 + 152.0509 3739713.5 17 + 158.0401 207994640 999 + 159.0446 6618416 31 + 161.0502 2189638.2 10 + 165.0449 16054427 77 + 176.0506 2441208.2 11 + 185.051 58380100 280 + 193.0513 3194293 15 + 203.0619 2458478.5 11 + 211.0542 14492005 69 + 212.0618 38852232 186 + 213.0682 6225406.5 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001007.txt b/Eawag/MSBNK-Eawag-EQ10001007.txt new file mode 100644 index 00000000000..fb237b3d59f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001007.txt @@ -0,0 +1,135 @@ +ACCESSION: MSBNK-Eawag-EQ10001007 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.834 min +MS$FOCUSED_ION: BASE_PEAK 452.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-1900000000-54c6d419ac5afd122aca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.5 + 63.0229 C5H3+ 2 63.0229 -0.23 + 64.0181 C4H2N+ 1 64.0182 -0.65 + 65.0386 C5H5+ 2 65.0386 1.02 + 75.0229 C6H3+ 2 75.0229 -0.93 + 77.0385 C6H5+ 2 77.0386 -0.41 + 78.034 C5H4N+ 2 78.0338 2.13 + 78.0464 C6H6+ 2 78.0464 -0.65 + 79.054 CH6FN3+ 2 79.054 -0.19 + 83.0293 C5H4F+ 1 83.0292 2.24 + 89.0386 C7H5+ 2 89.0386 0.61 + 90.0464 C7H6+ 2 90.0464 0.05 + 91.0542 C7H7+ 2 91.0542 -0.75 + 93.0571 C6H7N+ 2 93.0573 -2.05 + 95.029 C6H4F+ 1 95.0292 -1.54 + 95.0491 C6H7O+ 2 95.0491 -0.39 + 100.0183 C7H2N+ 2 100.0182 0.94 + 104.0495 C7H6N+ 2 104.0495 0.45 + 105.0574 C7H7N+ 2 105.0573 1.12 + 106.065 C7H8N+ 2 106.0651 -0.89 + 107.0291 C7H4F+ 1 107.0292 -0.77 + 108.0242 C6H3FN+ 2 108.0244 -1.5 + 108.0368 C7H5F+ 1 108.037 -1.66 + 110.0399 C6H5FN+ 2 110.0401 -1.79 + 113.0394 C6H6FO+ 1 113.0397 -2.73 + 114.0342 C8H4N+ 2 114.0338 3.61 + 116.0496 C8H6N+ 2 116.0495 0.94 + 117.0573 C8H7N+ 2 117.0573 0.23 + 118.0651 C8H8N+ 3 118.0651 -0.54 + 121.0323 C7H4FN+ 2 121.0322 0.64 + 123.0352 C6H4FN2+ 2 123.0353 -0.5 + 131.0292 C9H4F+ 1 131.0292 0.66 + 132.0239 C5H8O2S+ 3 132.024 -0.17 + 133.0443 CH10FN2O2S+ 2 133.0442 0.86 + 133.0761 C8H9N2+ 3 133.076 0.44 + 135.0479 C8H6FN+ 3 135.0479 0.47 + 138.0339 C10H4N+ 3 138.0338 0.54 + 147.0356 C8H4FN2+ 2 147.0353 2.25 + 148.0308 C12H4+ 4 148.0308 0.5 + 152.0509 C8H7FNO+ 1 152.0506 2.09 + 157.0322 C10H4FN+ 4 157.0322 -0.41 + 158.0401 C4H11FO3S+ 4 158.0407 -4.09 + 165.0448 FH10N4O3S+ 5 165.0452 -2.36 + 185.0509 C11H6FN2+ 4 185.051 -0.21 + 211.0539 C6H12FN2O3S+ 5 211.0547 -3.98 + 212.0618 C9H12N2O2S+ 5 212.0614 2.09 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 51.023 1089075.2 7 + 63.0229 4972497 32 + 64.0181 5537876.5 35 + 65.0386 1644265.2 10 + 75.0229 4567204.5 29 + 77.0385 2794551.8 18 + 78.034 2243964.8 14 + 78.0464 2549282.5 16 + 79.054 2482002.5 16 + 83.0293 6866442 44 + 89.0386 17903828 116 + 90.0464 2376133 15 + 91.0542 4683957 30 + 93.0571 1706669.4 11 + 95.029 3026755.2 19 + 95.0491 2275957.2 14 + 100.0183 2209451 14 + 104.0495 7802921 50 + 105.0574 2316127 15 + 106.065 3112336.8 20 + 107.0291 11622659 75 + 108.0242 1699154.9 11 + 108.0368 3576253 23 + 110.0399 1685813.9 10 + 113.0394 4491611.5 29 + 114.0342 2105278.5 13 + 116.0496 5073963 32 + 117.0573 4745857 30 + 118.0651 1964985 12 + 121.0323 2569534 16 + 123.0352 5572390.5 36 + 131.0292 31450938 203 + 132.0239 3034038.8 19 + 133.0443 4848110.5 31 + 133.0761 2499754 16 + 135.0479 6127327.5 39 + 138.0339 16048260 104 + 147.0356 2165668.2 14 + 148.0308 3647960.2 23 + 152.0509 1626372.4 10 + 157.0322 2420002.5 15 + 158.0401 154134240 999 + 165.0448 10090025 65 + 185.0509 8212113.5 53 + 211.0539 6797793 44 + 212.0618 20367058 132 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001008.txt b/Eawag/MSBNK-Eawag-EQ10001008.txt new file mode 100644 index 00000000000..e162e31ff0a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001008.txt @@ -0,0 +1,143 @@ +ACCESSION: MSBNK-Eawag-EQ10001008 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.834 min +MS$FOCUSED_ION: BASE_PEAK 452.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a59-5900000000-6c1c224fd6c4323bb444 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 2.05 + 51.023 C4H3+ 1 51.0229 2.22 + 52.0183 C3H2N+ 1 52.0182 1.86 + 57.0135 C3H2F+ 1 57.0135 -0.21 + 59.0291 C3H4F+ 1 59.0292 -0.52 + 63.023 C5H3+ 2 63.0229 1.1 + 64.0181 C4H2N+ 1 64.0182 -0.65 + 65.0388 C5H5+ 1 65.0386 3.14 + 74.0151 C6H2+ 2 74.0151 0.54 + 75.0229 C6H3+ 2 75.0229 0.18 + 76.0185 C5H2N+ 1 76.0182 4.39 + 77.0387 C6H5+ 2 77.0386 1.38 + 78.0339 C5H4N+ 2 78.0338 0.66 + 78.0465 C6H6+ 2 78.0464 1.01 + 79.0419 C5H5N+ 1 79.0417 3.21 + 81.0135 C5H2F+ 1 81.0135 -0.42 + 83.0292 C5H4F+ 1 83.0292 0.13 + 88.0182 C6H2N+ 2 88.0182 0.53 + 89.0386 C7H5+ 2 89.0386 0.7 + 90.0463 C7H6+ 2 90.0464 -0.88 + 91.0541 C2H6FN3+ 2 91.054 0.44 + 94.0216 C6H3F+ 1 94.0213 3.22 + 95.0292 C6H4F+ 1 95.0292 0.39 + 95.0492 C6H7O+ 2 95.0491 0.42 + 100.0183 C7H2N+ 2 100.0182 1.32 + 104.0495 C7H6N+ 2 104.0495 0.38 + 105.0136 C7H2F+ 1 105.0135 1 + 106.0212 C7H3F+ 1 106.0213 -1.65 + 107.0292 C7H4F+ 1 107.0292 0.52 + 108.0244 C6H3FN+ 2 108.0244 0.2 + 108.0372 C7H5F+ 1 108.037 1.65 + 112.0184 C8H2N+ 3 112.0182 1.94 + 113.0398 C6H6FO+ 1 113.0397 0.64 + 114.0339 C8H4N+ 2 114.0338 0.73 + 116.0495 C8H6N+ 2 116.0495 0.41 + 121.0323 C7H4FN+ 2 121.0322 0.39 + 123.0353 C6H4FN2+ 2 123.0353 -0.38 + 126.0347 C6H5FNO+ 2 126.035 -2.17 + 131.0292 C9H4F+ 1 131.0292 0.43 + 133.0335 C2H10FO3S+ 1 133.0329 4.44 + 133.0443 CH10FN2O2S+ 2 133.0442 1.21 + 134.04 C8H5FN+ 3 134.0401 -0.67 + 138.0338 C10H4N+ 4 138.0338 0.1 + 148.0308 C12H4+ 4 148.0308 0.19 + 157.0321 C10H4FN+ 3 157.0322 -0.79 + 158.0401 C4H11FO3S+ 4 158.0407 -4.28 + 165.0449 FH10N4O3S+ 4 165.0452 -1.71 + 175.0428 C10H6FNO+ 3 175.0428 0.03 + 184.043 C11H5FN2+ 4 184.0431 -0.56 + 211.0538 C6H12FN2O3S+ 5 211.0547 -4.34 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 50.0152 1440560.8 27 + 51.023 3545758.2 68 + 52.0183 1844392.1 35 + 57.0135 9433827 181 + 59.0291 1401612.4 26 + 63.023 11185980 214 + 64.0181 6471563.5 124 + 65.0388 2680688.8 51 + 74.0151 1381838.6 26 + 75.0229 14470741 277 + 76.0185 1529303.2 29 + 77.0387 4339727.5 83 + 78.0339 3257482 62 + 78.0465 2296291.5 44 + 79.0419 1531618.1 29 + 81.0135 7988765.5 153 + 83.0292 16042411 308 + 88.0182 3622067 69 + 89.0386 14467524 277 + 90.0463 1093837.9 21 + 91.0541 3140150 60 + 94.0216 1735897.4 33 + 95.0292 3328032.5 63 + 95.0492 4278850 82 + 100.0183 7675017.5 147 + 104.0495 6870241.5 131 + 105.0136 2395859.8 46 + 106.0212 2319031.5 44 + 107.0292 22344944 429 + 108.0244 3956559 75 + 108.0372 5138139 98 + 112.0184 3007474 57 + 113.0398 5627152 108 + 114.0339 2121089.8 40 + 116.0495 1831135.2 35 + 121.0323 5033846 96 + 123.0353 4953076 95 + 126.0347 1284280.4 24 + 131.0292 52026108 999 + 133.0335 1146694.5 22 + 133.0443 4714283.5 90 + 134.04 2874329 55 + 138.0338 13627749 261 + 148.0308 3701760.2 71 + 157.0321 3747503 71 + 158.0401 51957192 997 + 165.0449 4454131.5 85 + 175.0428 2869744.5 55 + 184.043 4200265.5 80 + 211.0538 1899912.8 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001009.txt b/Eawag/MSBNK-Eawag-EQ10001009.txt new file mode 100644 index 00000000000..ac72c094d6c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001009.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ10001009 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.834 min +MS$FOCUSED_ION: BASE_PEAK 452.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a59-9600000000-136a04e2b547f1789928 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0153 C4H2+ 1 50.0151 4.18 + 51.0228 C4H3+ 1 51.0229 -2.26 + 52.0182 C3H2N+ 1 52.0182 0.83 + 57.0135 C3H2F+ 1 57.0135 -0.01 + 59.0292 C3H4F+ 1 59.0292 0.71 + 63.0229 C5H3+ 2 63.0229 -0.11 + 64.0183 C4H2N+ 1 64.0182 1.97 + 65.0386 C5H5+ 2 65.0386 0.56 + 74.0152 C6H2+ 2 74.0151 0.85 + 75.023 C6H3+ 2 75.0229 0.59 + 76.0183 C5H2N+ 2 76.0182 1.28 + 77.0386 C6H5+ 2 77.0386 0.88 + 78.0337 C5H4N+ 2 78.0338 -1.2 + 78.0463 C6H6+ 2 78.0464 -0.84 + 81.0135 C5H2F+ 1 81.0135 -0.51 + 83.0292 C5H4F+ 1 83.0292 0.96 + 84.0371 C5H5F+ 1 84.037 1.35 + 88.0181 C6H2N+ 2 88.0182 -0.34 + 89.0387 C7H5+ 2 89.0386 1.81 + 90.0465 C7H6+ 2 90.0464 1.07 + 94.0213 C6H3F+ 1 94.0213 -0.76 + 95.0293 C6H4F+ 1 95.0292 1.43 + 95.0493 C6H7O+ 2 95.0491 1.3 + 99.0104 C7HN+ 2 99.0104 0.93 + 104.0497 C7H6N+ 3 104.0495 1.77 + 105.0135 C7H2F+ 1 105.0135 0.35 + 106.0215 C7H3F+ 1 106.0213 2.02 + 107.0292 C7H4F+ 1 107.0292 0.52 + 108.0244 C6H3FN+ 2 108.0244 -0.01 + 108.0366 C7H5F+ 1 108.037 -3.15 + 112.0183 C8H2N+ 2 112.0182 1.13 + 113.0396 C6H6FO+ 1 113.0397 -1.25 + 114.034 C8H4N+ 3 114.0338 1.47 + 117.0574 C8H7N+ 3 117.0573 1.01 + 121.0321 C7H4FN+ 2 121.0322 -0.88 + 123.0354 C6H4FN2+ 3 123.0353 0.86 + 126.0354 C6H5FNO+ 1 126.035 3.22 + 131.0292 C9H4F+ 1 131.0292 0.43 + 132.0242 C5H8O2S+ 3 132.024 1.68 + 132.0354 C4H8N2OS+ 1 132.0352 1.43 + 138.0341 C10H4N+ 3 138.0338 1.98 + 158.0403 C4H11FO3S+ 3 158.0407 -2.73 + 175.0433 C10H6FNO+ 1 175.0428 3.08 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 50.0153 1797135.4 52 + 51.0228 4870797.5 141 + 52.0182 1328469.1 38 + 57.0135 23718614 686 + 59.0292 1724244.9 49 + 63.0229 18115450 524 + 64.0183 8765221 253 + 65.0386 3215807 93 + 74.0152 9124232 264 + 75.023 23588922 683 + 76.0183 3369180.2 97 + 77.0386 3625470.5 104 + 78.0337 2243246 64 + 78.0463 1209192.5 35 + 81.0135 17601856 509 + 83.0292 17895606 518 + 84.0371 2076951.6 60 + 88.0181 8343700 241 + 89.0387 9511935 275 + 90.0465 1187614.5 34 + 94.0213 5434060 157 + 95.0293 2665632.8 77 + 95.0493 2769344.2 80 + 99.0104 1654473.6 47 + 104.0497 2539048 73 + 105.0135 4451528.5 128 + 106.0215 4416711 127 + 107.0292 30503682 883 + 108.0244 2955859.5 85 + 108.0366 2225981.5 64 + 112.0183 4176630 120 + 113.0396 4074383.8 117 + 114.034 2397222 69 + 117.0574 1528054.2 44 + 121.0321 3206789.5 92 + 123.0354 3744011.8 108 + 126.0354 1503393.9 43 + 131.0292 34495292 999 + 132.0242 8566718 248 + 132.0354 1558941.1 45 + 138.0341 5852364 169 + 158.0403 16410338 475 + 175.0433 1348168.6 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001051.txt b/Eawag/MSBNK-Eawag-EQ10001051.txt new file mode 100644 index 00000000000..812c928f506 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001051.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10001051 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-480 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.802 min +MS$FOCUSED_ION: BASE_PEAK 450.1041 +MS$FOCUSED_ION: PRECURSOR_M/Z 450.1042 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0000900000-95096756115c4947904c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 371.1215 C21H17N5S- 1 371.121 1.36 + 450.1044 C22H17FN5O3S- 1 450.1042 0.45 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 371.1215 381834 1 + 450.1044 227737568 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001052.txt b/Eawag/MSBNK-Eawag-EQ10001052.txt new file mode 100644 index 00000000000..e5b590f4c84 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001052.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10001052 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-480 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.802 min +MS$FOCUSED_ION: BASE_PEAK 450.1041 +MS$FOCUSED_ION: PRECURSOR_M/Z 450.1042 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0000900000-6ec82488c28cde0ba4e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9857 CH3O2S- 1 78.9859 -3.09 + 135.0365 C7H4FN2- 3 135.0364 0.69 + 173.0722 C10H9N2O- 3 173.072 0.85 + 185.0521 C11H6FN2- 4 185.052 0.46 + 212.0628 C12H7FN3- 5 212.0629 -0.61 + 226.079 C18H10- 6 226.0788 0.78 + 230.0742 C9H14N2O3S- 4 230.0731 4.73 + 240.0581 C18H8O- 5 240.0581 0.35 + 241.0779 C14H10FN2O- 5 241.0783 -1.68 + 266.0733 C15H9FN3O- 5 266.0735 -0.84 + 423.0934 C21H16FN4O3S- 1 423.0933 0.24 + 432.095 C22H15FN5O2S- 1 432.0936 3.22 + 450.1044 C22H17FN5O3S- 1 450.1042 0.52 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 78.9857 1017173.4 10 + 135.0365 299928.8 2 + 173.0722 546948.1 5 + 185.0521 4132323.2 41 + 212.0628 6153803 61 + 226.079 756298.1 7 + 230.0742 2302446.5 22 + 240.0581 278208.3 2 + 241.0779 935032.8 9 + 266.0733 723898.9 7 + 423.0934 6947224 69 + 432.095 275489.7 2 + 450.1044 100353416 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001053.txt b/Eawag/MSBNK-Eawag-EQ10001053.txt new file mode 100644 index 00000000000..1d58e86ae8f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001053.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ10001053 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-480 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.802 min +MS$FOCUSED_ION: BASE_PEAK 450.1041 +MS$FOCUSED_ION: PRECURSOR_M/Z 450.1042 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-1940100000-c123e3c8fca2f0820767 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -1.39 + 78.9858 CH3O2S- 1 78.9859 -1.06 + 89.0146 C5HN2- 2 89.0145 1.01 + 135.0364 C7H4FN2- 3 135.0364 0.13 + 156.0123 C9HFN2- 3 156.0129 -3.86 + 157.0409 C9H5N2O- 2 157.0407 0.86 + 159.0363 C6H9NO2S- 4 159.0359 2.38 + 165.0458 C11H5N2- 5 165.0458 0.11 + 173.072 C10H9N2O- 3 173.072 -0.12 + 185.052 C11H6FN2- 4 185.052 -0.2 + 186.0557 C6H7FN4O2- 2 186.0559 -0.79 + 210.0469 C9H10N2O2S- 4 210.0468 0.43 + 211.0544 C4H10FN5O2S- 5 211.0545 -0.42 + 212.0628 C12H7FN3- 5 212.0629 -0.75 + 226.079 C18H10- 6 226.0788 0.71 + 230.0737 C9H14N2O3S- 4 230.0731 2.61 + 237.0333 C16H3N3- 5 237.0332 0.33 + 240.0584 C18H8O- 5 240.0581 1.3 + 241.0792 C14H10FN2O- 2 241.0783 3.7 + 343.0991 C17H17N3O3S- 2 343.0996 -1.61 + 370.1114 C21H13FN5O- 2 370.111 1.32 + 423.0929 C21H16FN4O3S- 1 423.0933 -0.77 + 450.1046 C22H17FN5O3S- 1 450.1042 1.06 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 63.9624 507797.5 15 + 78.9858 3227046 97 + 89.0146 1457908.8 43 + 135.0364 3506719.5 105 + 156.0123 1289646.1 38 + 157.0409 185196.2 5 + 159.0363 1595245.9 48 + 165.0458 197451.1 5 + 173.072 719536.1 21 + 185.052 33137618 999 + 186.0557 1708495.6 51 + 210.0469 1103642.1 33 + 211.0544 2518731 75 + 212.0628 9445365 284 + 226.079 1198330.1 36 + 230.0737 3521962.5 106 + 237.0333 3231235.2 97 + 240.0584 529493.5 15 + 241.0792 1010007.8 30 + 343.0991 2388559.5 72 + 370.1114 1141450.5 34 + 423.0929 1967712 59 + 450.1046 4846903.5 146 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001054.txt b/Eawag/MSBNK-Eawag-EQ10001054.txt new file mode 100644 index 00000000000..e32d5daf54e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001054.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ10001054 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-480 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.802 min +MS$FOCUSED_ION: BASE_PEAK 450.1041 +MS$FOCUSED_ION: PRECURSOR_M/Z 450.1042 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-2900000000-934ef3fe57e5bb43dda5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0115 C4HN- 1 63.0114 0.84 + 63.9625 O2S- 1 63.9624 1.53 + 78.9859 CH3O2S- 1 78.9859 0.19 + 89.0145 C5HN2- 2 89.0145 0.07 + 91.0304 C5H3N2- 2 91.0302 2.14 + 118.0405 C6H4N3- 1 118.0411 -4.76 + 135.0363 C7H4FN2- 2 135.0364 -0.66 + 156.0128 C9HFN2- 3 156.0129 -0.73 + 159.0365 C6H9NO2S- 4 159.0359 3.53 + 165.046 C11H5N2- 5 165.0458 1.03 + 183.0365 C11H4FN2- 4 183.0364 0.6 + 185.052 C11H6FN2- 4 185.052 -0.12 + 186.0559 C6H7FN4O2- 2 186.0559 0.03 + 211.0543 C4H10FN5O2S- 5 211.0545 -0.64 + 212.063 C12H7FN3- 5 212.0629 0.04 + 222.0664 C5H12N5O3S- 2 222.0666 -1.04 + 237.033 C16H3N3- 4 237.0332 -1.02 + 266.0736 C15H9FN3O- 6 266.0735 0.19 + 300.0929 C11H15FN5O2S- 5 300.0936 -2.38 + 329.0832 C22H9N4- 3 329.0833 -0.19 + 342.0854 C18H15FN2O2S- 1 342.0844 3.14 + 343.0998 C17H17N3O3S- 3 343.0996 0.44 + 370.1093 C21H13FN5O- 1 370.111 -4.46 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 63.0115 229403.8 6 + 63.9625 978012 28 + 78.9859 3418205.8 99 + 89.0145 10499413 305 + 91.0304 177499.4 5 + 118.0405 377608.1 10 + 135.0363 4842481.5 140 + 156.0128 1023426.4 29 + 159.0365 1884344.8 54 + 165.046 3276641.8 95 + 183.0365 595166.6 17 + 185.052 34383116 999 + 186.0559 1050665.8 30 + 211.0543 1926817.8 55 + 212.063 1841984.9 53 + 222.0664 365179.9 10 + 237.033 243303.5 7 + 266.0736 406172.5 11 + 300.0929 544022.9 15 + 329.0832 628633.8 18 + 342.0854 427474.9 12 + 343.0998 1788351.9 51 + 370.1093 216492.2 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001055.txt b/Eawag/MSBNK-Eawag-EQ10001055.txt new file mode 100644 index 00000000000..6796fec44a7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001055.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ10001055 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-480 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.802 min +MS$FOCUSED_ION: BASE_PEAK 450.1041 +MS$FOCUSED_ION: PRECURSOR_M/Z 450.1042 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-6900000000-cda1e40040a74851c9bb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0113 C4HN- 1 63.0114 -2.85 + 63.9625 O2S- 1 63.9624 0.16 + 64.0068 C3N2- 1 64.0067 0.91 + 65.0146 C3HN2- 1 65.0145 0.95 + 78.9859 CH3O2S- 1 78.9859 -0.68 + 89.0145 C5HN2- 2 89.0145 -0.02 + 118.0414 C6H4N3- 2 118.0411 3.13 + 135.0363 C7H4FN2- 2 135.0364 -0.78 + 138.0352 C10H4N- 3 138.0349 1.73 + 157.041 C9H5N2O- 2 157.0407 1.74 + 158.0405 C2H9FN3O2S- 3 158.0405 -0.15 + 159.036 C6H9NO2S- 3 159.0359 0.46 + 165.0459 C11H5N2- 5 165.0458 0.2 + 183.0365 C11H4FN2- 4 183.0364 0.52 + 185.0521 C11H6FN2- 4 185.052 0.05 + 186.0557 C6H7FN4O2- 2 186.0559 -0.87 + 210.0473 C12H5FN3- 5 210.0473 0.16 + 212.063 C12H7FN3- 5 212.0629 0.33 + 222.0667 C5H12N5O3S- 2 222.0666 0.41 + 343.0995 C17H17N3O3S- 2 343.0996 -0.45 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 63.0113 413159.3 17 + 63.9625 1585319 66 + 64.0068 268646 11 + 65.0146 534484.2 22 + 78.9859 3022280.8 126 + 89.0145 23912614 999 + 118.0414 818124.5 34 + 135.0363 4504719.5 188 + 138.0352 450802 18 + 157.041 367553.7 15 + 158.0405 2937575.2 122 + 159.036 1593864.9 66 + 165.0459 8882435 371 + 183.0365 1458202.6 60 + 185.0521 18617922 777 + 186.0557 824917.1 34 + 210.0473 2082462.5 86 + 212.063 277465.3 11 + 222.0667 420442.5 17 + 343.0995 337196.6 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001056.txt b/Eawag/MSBNK-Eawag-EQ10001056.txt new file mode 100644 index 00000000000..0ce6d74c2bb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001056.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ10001056 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-480 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.802 min +MS$FOCUSED_ION: BASE_PEAK 450.1041 +MS$FOCUSED_ION: PRECURSOR_M/Z 450.1042 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9600000000-118b774889dc0b9ed633 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0036 C4N- 1 62.0036 -0.48 + 63.0114 C4HN- 1 63.0114 -0.31 + 63.9624 O2S- 1 63.9624 -0.62 + 64.0068 C3N2- 1 64.0067 1.63 + 64.0194 C4H2N- 1 64.0193 1.47 + 65.0146 C3HN2- 1 65.0145 0.83 + 78.9859 CH3O2S- 1 78.9859 -0.29 + 89.0145 C5HN2- 2 89.0145 -0.53 + 90.0179 H2N4O2- 1 90.0183 -4.8 + 118.0412 C6H4N3- 2 118.0411 0.99 + 134.0409 C5H10O2S- 3 134.0407 1.65 + 135.0364 C7H4FN2- 3 135.0364 0.24 + 138.035 C10H4N- 3 138.0349 0.85 + 165.0458 C11H5N2- 5 165.0458 -0.35 + 183.0362 C11H4FN2- 4 183.0364 -1.07 + 185.052 C11H6FN2- 4 185.052 -0.53 + 186.0555 C6H7FN4O2- 3 186.0559 -2.02 + 190.0405 C4H8N5O2S- 2 190.0404 0.48 + 210.0472 C12H5FN3- 5 210.0473 -0.34 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 62.0036 370682.6 12 + 63.0114 467034.4 15 + 63.9624 2443728 81 + 64.0068 557838.9 18 + 64.0194 282354.8 9 + 65.0146 549442.8 18 + 78.9859 2511428.5 83 + 89.0145 29996000 999 + 90.0179 402709.2 13 + 118.0412 894177.4 29 + 134.0409 368328 12 + 135.0364 3685851.8 122 + 138.035 1262880.6 42 + 165.0458 10273314 342 + 183.0362 1520733.2 50 + 185.052 6497440.5 216 + 186.0555 380789.8 12 + 190.0405 337986.8 11 + 210.0472 1601606 53 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001057.txt b/Eawag/MSBNK-Eawag-EQ10001057.txt new file mode 100644 index 00000000000..39cc7ea9bb6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001057.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ10001057 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-480 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.802 min +MS$FOCUSED_ION: BASE_PEAK 450.1041 +MS$FOCUSED_ION: PRECURSOR_M/Z 450.1042 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9200000000-8d0c36a3ea6fe3781b02 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0036 C4N- 1 62.0036 -0.05 + 63.0115 C4HN- 1 63.0114 0.06 + 63.9625 O2S- 1 63.9624 0.28 + 64.0067 C3N2- 1 64.0067 0.32 + 64.0191 C4H2N- 1 64.0193 -1.99 + 65.0145 C3HN2- 1 65.0145 0.01 + 78.9859 CH3O2S- 1 78.9859 -0.68 + 89.0145 C5HN2- 2 89.0145 -0.1 + 90.018 H2N4O2- 1 90.0183 -3.53 + 91.0303 C5H3N2- 2 91.0302 1.21 + 115.0302 C7H3N2- 2 115.0302 0.66 + 116.0253 C6H2N3- 1 116.0254 -1.23 + 118.0413 C6H4N3- 2 118.0411 1.58 + 135.0368 C7H4FN2- 2 135.0364 2.61 + 138.0348 C10H4N- 3 138.0349 -0.7 + 158.0404 C2H9FN3O2S- 3 158.0405 -0.53 + 163.03 C6H2FN5- 4 163.03 0.07 + 165.0459 C11H5N2- 5 165.0458 0.2 + 210.0468 C9H10N2O2S- 4 210.0468 -0.37 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 62.0036 2136503 73 + 63.0115 554377.1 19 + 63.9625 3388124.2 116 + 64.0067 654831.6 22 + 64.0191 394497.8 13 + 65.0145 625267.6 21 + 78.9859 1219135.8 41 + 89.0145 29131106 999 + 90.018 660464.4 22 + 91.0303 271220 9 + 115.0302 445626.2 15 + 116.0253 294289.9 10 + 118.0413 580166.6 19 + 135.0368 1309566.5 44 + 138.0348 1652764 56 + 158.0404 710962.7 24 + 163.03 695899.2 23 + 165.0459 3466094.2 118 + 210.0468 366345.9 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001058.txt b/Eawag/MSBNK-Eawag-EQ10001058.txt new file mode 100644 index 00000000000..37061fd962e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001058.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ10001058 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-480 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.802 min +MS$FOCUSED_ION: BASE_PEAK 450.1041 +MS$FOCUSED_ION: PRECURSOR_M/Z 450.1042 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9000000000-d1c5ef133cdf2e774e42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.62 + 62.0036 C4N- 1 62.0036 0.01 + 63.0114 C4HN- 1 63.0114 -0.19 + 63.9624 O2S- 1 63.9624 -0.32 + 64.0067 C3N2- 1 64.0067 -0.4 + 64.0192 C4H2N- 1 64.0193 -1.51 + 65.0146 C3HN2- 1 65.0145 1.77 + 78.986 CH3O2S- 1 78.9859 1.16 + 89.0145 C5HN2- 2 89.0145 -0.45 + 91.0304 C5H3N2- 2 91.0302 2.14 + 115.0302 C7H3N2- 2 115.0302 0.46 + 116.0257 C6H2N3- 2 116.0254 2.45 + 118.0406 C6H4N3- 1 118.0411 -3.66 + 135.0362 C7H4FN2- 2 135.0364 -1.12 + 138.0351 C10H4N- 3 138.0349 1.07 + 163.03 C6H2FN5- 4 163.03 0.35 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 50.0036 365616.7 17 + 62.0036 5327494.5 251 + 63.0114 378790.9 17 + 63.9624 4067492 192 + 64.0067 792079.3 37 + 64.0192 671519.9 31 + 65.0146 732404.9 34 + 78.986 380854.1 18 + 89.0145 21123748 999 + 91.0304 248191.3 11 + 115.0302 318851 15 + 116.0257 200178.8 9 + 118.0406 244412.5 11 + 135.0362 325793.4 15 + 138.0351 848111.5 40 + 163.03 864614.8 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001059.txt b/Eawag/MSBNK-Eawag-EQ10001059.txt new file mode 100644 index 00000000000..1568dfc9908 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001059.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10001059 +RECORD_TITLE: BI_639667; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100010 +CH$NAME: BI_639667 +CH$NAME: CCR1 antagonist 8 +CH$NAME: 1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)cyclopropyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18FN5O3S +CH$EXACT_MASS: 451.111438656 +CH$SMILES: CS(=O)(=O)C1=NC=CC(=C1)C1(CC1)NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C22H18FN5O3S/c1-32(30,31)20-10-14(6-9-25-20)22(7-8-22)27-21(29)18-11-24-13-19-17(18)12-26-28(19)16-4-2-15(23)3-5-16/h2-6,9-13H,7-8H2,1H3,(H,27,29) +CH$LINK: PUBCHEM CID:52916803 +CH$LINK: INCHIKEY PXQATVYJKMMHAU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-480 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.802 min +MS$FOCUSED_ION: BASE_PEAK 450.1041 +MS$FOCUSED_ION: PRECURSOR_M/Z 450.1042 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01p9-9000000000-18780972cd5adfeab51e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 0.6 + 62.0036 C4N- 1 62.0036 -0.11 + 63.0116 C4HN- 1 63.0114 1.93 + 63.9625 O2S- 1 63.9624 0.28 + 64.0068 C3N2- 1 64.0067 2.11 + 64.0193 C4H2N- 1 64.0193 1.11 + 65.0147 C3HN2- 1 65.0145 2.59 + 88.0193 C6H2N- 2 88.0193 -0.17 + 89.0145 C5HN2- 2 89.0145 -0.53 + 90.0181 H2N4O2- 1 90.0183 -2.17 + 138.0355 C10H4N- 3 138.0349 4.5 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 50.0037 296211.2 28 + 62.0036 5677924.5 539 + 63.0116 450574.8 42 + 63.9625 3363277 319 + 64.0068 488579.9 46 + 64.0193 516958.1 49 + 65.0147 619546.5 58 + 88.0193 225687 21 + 89.0145 10507983 999 + 90.0181 235163.6 22 + 138.0355 227068.5 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001101.txt b/Eawag/MSBNK-Eawag-EQ10001101.txt new file mode 100644 index 00000000000..a7c914faf51 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001101.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10001101 +RECORD_TITLE: BI-0473; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100011 +CH$NAME: BI-0473 +CH$NAME: (4R)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30+/m0/s1 +CH$LINK: PUBCHEM CID:168833649 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-WWOZWPLTSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-621 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.884 min +MS$FOCUSED_ION: BASE_PEAK 588.2864 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000090000-46ef5c2da156c4900713 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0752 C3H9N5O2+ 1 147.0751 1.15 + 588.2871 C30H38N9O2S+ 1 588.2864 1.2 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 147.0752 1309757.8 1 + 588.2871 881195136 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001102.txt b/Eawag/MSBNK-Eawag-EQ10001102.txt new file mode 100644 index 00000000000..301756c202a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001102.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10001102 +RECORD_TITLE: BI-0473; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100011 +CH$NAME: BI-0473 +CH$NAME: (4R)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30+/m0/s1 +CH$LINK: PUBCHEM CID:168833649 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-WWOZWPLTSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.884 min +MS$FOCUSED_ION: BASE_PEAK 588.2864 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000090000-fcade167c4e5a89f0146 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0758 C3H9N5O2+ 1 147.0751 4.78 + 191.0636 C10H11N2S+ 1 191.0637 -0.55 + 370.2347 C19H28N7O+ 2 370.235 -0.86 + 517.2138 C26H29N8O2S+ 1 517.2129 1.71 + 518.2187 C29H26N8O2+ 2 518.2173 2.65 + 531.2299 C27H31N8O2S+ 1 531.2285 2.68 + 588.2871 C30H38N9O2S+ 1 588.2864 1.2 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 147.0758 1354547 2 + 191.0636 9342422 17 + 370.2347 7176037.5 13 + 517.2138 15196985 27 + 518.2187 1610581.4 2 + 531.2299 17674816 32 + 588.2871 543864896 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001103.txt b/Eawag/MSBNK-Eawag-EQ10001103.txt new file mode 100644 index 00000000000..acce237b6ab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001103.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10001103 +RECORD_TITLE: BI-0473; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100011 +CH$NAME: BI-0473 +CH$NAME: (4R)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30+/m0/s1 +CH$LINK: PUBCHEM CID:168833649 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-WWOZWPLTSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.884 min +MS$FOCUSED_ION: BASE_PEAK 588.2864 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lf-0411090000-96f0e5f79133250372be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0648 C4H8N+ 1 70.0651 -3.95 + 72.0807 C4H10N+ 1 72.0808 -0.44 + 96.0806 C6H10N+ 1 96.0808 -2.01 + 98.0967 C6H12N+ 1 98.0964 2.57 + 123.0915 C7H11N2+ 1 123.0917 -1.36 + 124.0756 C7H10NO+ 1 124.0757 -0.86 + 157.0759 C10H9N2+ 2 157.076 -0.82 + 158.0837 C10H10N2+ 2 158.0838 -1.08 + 174.0375 C10H8NS+ 1 174.0372 1.5 + 191.0637 C10H11N2S+ 1 191.0637 -0.07 + 192.0668 C3H10N7OS+ 2 192.0662 3.25 + 227.2631 C12H37NS+ 1 227.2641 -4.61 + 284.1506 C15H18N5O+ 3 284.1506 0.05 + 298.1662 C16H20N5O+ 3 298.1662 -0.21 + 313.1775 C16H21N6O+ 2 313.1771 1.29 + 324.1815 C18H22N5O+ 2 324.1819 -1.33 + 325.1416 C16H17N6O2+ 2 325.1408 2.61 + 355.2248 C19H27N6O+ 3 355.2241 1.99 + 370.2347 C19H28N7O+ 2 370.235 -0.86 + 517.213 C26H29N8O2S+ 1 517.2129 0.18 + 518.2152 C29H26N8O2+ 1 518.2173 -4.06 + 531.2288 C27H31N8O2S+ 1 531.2285 0.5 + 557.2444 C29H33N8O2S+ 1 557.2442 0.48 + 588.287 C30H38N9O2S+ 1 588.2864 0.99 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 70.0648 2054928.2 11 + 72.0807 3537298.2 19 + 96.0806 2179084.5 12 + 98.0967 6091179.5 34 + 123.0915 1430392 8 + 124.0756 3935607.2 22 + 157.0759 1616719.4 9 + 158.0837 2906719 16 + 174.0375 2398322.2 13 + 191.0637 177170192 999 + 192.0668 2189053.5 12 + 227.2631 9019262 50 + 284.1506 35324396 199 + 298.1662 24742516 139 + 313.1775 13693860 77 + 324.1815 11327379 63 + 325.1416 1340170.5 7 + 355.2248 5958301 33 + 370.2347 23553660 132 + 517.213 121301808 683 + 518.2152 6389125.5 36 + 531.2288 85598256 482 + 557.2444 38719212 218 + 588.287 107068664 603 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001104.txt b/Eawag/MSBNK-Eawag-EQ10001104.txt new file mode 100644 index 00000000000..84eee8fa391 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001104.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ10001104 +RECORD_TITLE: BI-0473; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100011 +CH$NAME: BI-0473 +CH$NAME: (4R)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30+/m0/s1 +CH$LINK: PUBCHEM CID:168833649 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-WWOZWPLTSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.884 min +MS$FOCUSED_ION: BASE_PEAK 588.2864 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-1940000000-1de191452fffb27bd999 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0333 C4H5O+ 1 69.0335 -2.55 + 70.0651 C4H8N+ 1 70.0651 -0.46 + 72.0809 C4H10N+ 1 72.0808 1.46 + 82.0651 C5H8N+ 1 82.0651 -0.88 + 96.0808 C6H10N+ 1 96.0808 -0.03 + 98.0966 C6H12N+ 1 98.0964 1.41 + 123.0916 C7H11N2+ 1 123.0917 -0.8 + 124.0757 C7H10NO+ 1 124.0757 -0.06 + 130.0657 C9H8N+ 1 130.0651 4.15 + 132.0809 C9H10N+ 1 132.0808 0.64 + 140.049 C10H6N+ 2 140.0495 -3.58 + 141.0571 C10H7N+ 2 141.0573 -1.17 + 143.0603 C9H7N2+ 2 143.0604 -0.46 + 147.0267 C9H7S+ 1 147.0263 2.47 + 157.076 C10H9N2+ 2 157.076 -0.14 + 158.084 C10H10N2+ 1 158.0838 1.04 + 162.0243 C8H6N2S+ 1 162.0246 -2.23 + 162.066 C8H8N3O+ 1 162.0662 -1.21 + 163.0326 C8H7N2S+ 1 163.0324 0.79 + 164.0531 C9H10NS+ 1 164.0528 1.53 + 174.0373 C10H8NS+ 1 174.0372 0.45 + 176.0403 C9H8N2S+ 1 176.0403 0.05 + 187.0979 C10H11N4+ 2 187.0978 0.63 + 189.0486 C10H9N2S+ 1 189.0481 2.8 + 191.0638 C10H11N2S+ 1 191.0637 0.09 + 201.1132 C11H13N4+ 2 201.1135 -1.34 + 228.1252 C12H14N5+ 2 228.1244 3.62 + 244.1554 C13H18N5+ 2 244.1557 -1.1 + 245.1519 C12H17N6+ 2 245.1509 4.15 + 282.135 C15H16N5O+ 3 282.1349 0.13 + 284.1508 C15H18N5O+ 2 284.1506 0.58 + 298.1662 C16H20N5O+ 3 298.1662 -0.01 + 299.1622 C17H21N3O2+ 3 299.1628 -1.97 + 313.1772 C16H21N6O+ 3 313.1771 0.31 + 324.1821 C18H22N5O+ 3 324.1819 0.64 + 325.1406 C16H17N6O2+ 2 325.1408 -0.48 + 517.2128 C26H29N8O2S+ 1 517.2129 -0.18 + 531.2274 C27H31N8O2S+ 2 531.2285 -2.03 + 557.2463 C29H33N8O2S+ 1 557.2442 3.87 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 69.0333 1736399.2 12 + 70.0651 15702191 108 + 72.0809 4874347.5 33 + 82.0651 4985107 34 + 96.0808 5036327 34 + 98.0966 4645868.5 32 + 123.0916 5196141 35 + 124.0757 21753932 150 + 130.0657 1792922.4 12 + 132.0809 5712809 39 + 140.049 1488591.9 10 + 141.0571 1343817.9 9 + 143.0603 2165437.5 14 + 147.0267 1555649.8 10 + 157.076 8467834 58 + 158.084 18134208 125 + 162.0243 2211628.5 15 + 162.066 1107352 7 + 163.0326 2145780.2 14 + 164.0531 5064733.5 35 + 174.0373 10516821 72 + 176.0403 8145469 56 + 187.0979 2570506.5 17 + 189.0486 2997213.8 20 + 191.0638 144387504 999 + 201.1132 1798478.1 12 + 228.1252 1292649 8 + 244.1554 2032584.6 14 + 245.1519 6625942 45 + 282.135 2827173.5 19 + 284.1508 53259420 368 + 298.1662 28607244 197 + 299.1622 13327578 92 + 313.1772 6584834.5 45 + 324.1821 18489068 127 + 325.1406 1791726.8 12 + 517.2128 11406293 78 + 531.2274 6127069.5 42 + 557.2463 3414183.5 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001105.txt b/Eawag/MSBNK-Eawag-EQ10001105.txt new file mode 100644 index 00000000000..b688a20ed6c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001105.txt @@ -0,0 +1,166 @@ +ACCESSION: MSBNK-Eawag-EQ10001105 +RECORD_TITLE: BI-0473; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100011 +CH$NAME: BI-0473 +CH$NAME: (4R)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30+/m0/s1 +CH$LINK: PUBCHEM CID:168833649 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-WWOZWPLTSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.884 min +MS$FOCUSED_ION: BASE_PEAK 588.2864 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0596-2910000000-61b295553621faa320e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0544 C5H7+ 1 67.0542 2.94 + 68.0495 C4H6N+ 1 68.0495 -0.03 + 69.0335 C4H5O+ 1 69.0335 -0.45 + 69.0698 C5H9+ 1 69.0699 -1.23 + 70.0651 C4H8N+ 1 70.0651 -0.46 + 72.0807 C4H10N+ 1 72.0808 -0.44 + 79.0544 C6H7+ 1 79.0542 2.4 + 80.0495 C5H6N+ 1 80.0495 0.92 + 81.0336 C5H5O+ 1 81.0335 1.12 + 81.0575 C5H7N+ 1 81.0573 2.55 + 82.0651 C5H8N+ 1 82.0651 0.15 + 94.065 C6H8N+ 1 94.0651 -0.87 + 95.0493 C6H7O+ 1 95.0491 2.18 + 96.0448 C5H6NO+ 1 96.0444 3.87 + 96.0806 C6H10N+ 1 96.0808 -1.38 + 98.0965 C6H12N+ 1 98.0964 0.71 + 105.0701 C8H9+ 1 105.0699 1.89 + 106.0653 C7H8N+ 1 106.0651 1.56 + 115.054 C9H7+ 2 115.0542 -2.21 + 117.0571 C8H7N+ 2 117.0573 -1.86 + 119.06 C7H7N2+ 1 119.0604 -2.87 + 123.0918 C7H11N2+ 1 123.0917 0.69 + 124.0757 C7H10NO+ 1 124.0757 0.31 + 130.0649 C9H8N+ 2 130.0651 -1.37 + 131.0725 C9H9N+ 2 131.073 -3.09 + 132.0807 C9H10N+ 2 132.0808 -0.29 + 133.076 C8H9N2+ 2 133.076 -0.25 + 137.0169 C6H5N2S+ 1 137.0168 0.56 + 140.0498 C10H6N+ 1 140.0495 2.3 + 141.0577 C10H7N+ 1 141.0573 3.05 + 142.0529 C9H6N2+ 1 142.0525 2.53 + 143.0606 C9H7N2+ 1 143.0604 1.67 + 147.0263 C9H7S+ 1 147.0263 0.29 + 147.0918 C9H11N2+ 1 147.0917 0.86 + 149.03 C8H7NS+ 1 149.0294 4.33 + 157.0761 C10H9N2+ 2 157.076 0.45 + 158.0838 C10H10N2+ 2 158.0838 -0.12 + 159.0135 C9H5NS+ 1 159.0137 -1.57 + 160.087 C9H10N3+ 2 160.0869 0.79 + 161.0824 C8H9N4+ 1 161.0822 1.67 + 162.0668 C8H8N3O+ 2 162.0662 3.78 + 163.0323 C8H7N2S+ 1 163.0324 -0.89 + 164.053 C9H10NS+ 1 164.0528 0.69 + 173.0815 CH13N6O2S+ 2 173.0815 -0.07 + 174.038 C10H8NS+ 1 174.0372 4.48 + 175.0327 C9H7N2S+ 1 175.0324 1.35 + 176.0404 C9H8N2S+ 1 176.0403 0.83 + 187.0981 C10H11N4+ 2 187.0978 1.28 + 189.0486 C10H9N2S+ 1 189.0481 2.64 + 191.0638 C10H11N2S+ 1 191.0637 0.17 + 192.0668 C3H10N7OS+ 2 192.0662 3.33 + 201.1142 C11H13N4+ 2 201.1135 3.82 + 202.109 C10H12N5+ 2 202.1087 1.41 + 213.1132 C12H13N4+ 2 213.1135 -1.34 + 216.1238 C11H14N5+ 2 216.1244 -2.82 + 228.125 C12H14N5+ 2 228.1244 2.95 + 244.1563 C13H18N5+ 2 244.1557 2.71 + 245.1503 C12H17N6+ 2 245.1509 -2.57 + 282.1352 C15H16N5O+ 2 282.1349 1.1 + 284.1509 C15H18N5O+ 2 284.1506 1.12 + 299.1623 C17H21N3O2+ 3 299.1628 -1.67 + 300.1448 C15H18N5O2+ 2 300.1455 -2.5 +PK$NUM_PEAK: 62 +PK$PEAK: m/z int. rel.int. + 67.0544 2796075.2 41 + 68.0495 1970420.1 29 + 69.0335 5002514.5 74 + 69.0698 1036510.2 15 + 70.0651 21944168 324 + 72.0807 6079503 89 + 79.0544 4295985 63 + 80.0495 2200370.5 32 + 81.0336 1174811.8 17 + 81.0575 1467406.6 21 + 82.0651 11467381 169 + 94.065 1713029.8 25 + 95.0493 997725.5 14 + 96.0448 1668930.2 24 + 96.0806 8296973.5 122 + 98.0965 1814727 26 + 105.0701 3700564 54 + 106.0653 1393582.8 20 + 115.054 1848580.8 27 + 117.0571 5052377.5 74 + 119.06 1694304.5 25 + 123.0918 4174552 61 + 124.0757 24591782 363 + 130.0649 10108691 149 + 131.0725 3984036 58 + 132.0807 8378293 123 + 133.076 1038877.6 15 + 137.0169 4524923 66 + 140.0498 3853518.5 57 + 141.0577 4484706.5 66 + 142.0529 2159768.2 31 + 143.0606 11877992 175 + 147.0263 6457488 95 + 147.0918 2256842.5 33 + 149.03 1302983.8 19 + 157.0761 15749966 233 + 158.0838 33143518 490 + 159.0135 2714224 40 + 160.087 1023044.7 15 + 161.0824 3088406 45 + 162.0668 2474436 36 + 163.0323 3920419 58 + 164.053 7657829 113 + 173.0815 4337897 64 + 174.038 13429074 198 + 175.0327 3719833.2 55 + 176.0404 19254180 284 + 187.0981 8154478 120 + 189.0486 4084117 60 + 191.0638 67503288 999 + 192.0668 2866205.8 42 + 201.1142 3882242 57 + 202.109 2400694.8 35 + 213.1132 1760195.2 26 + 216.1238 1108803.1 16 + 228.125 2273334.5 33 + 244.1563 3156355.2 46 + 245.1503 4995229 73 + 282.1352 2295258 33 + 284.1509 15785404 233 + 299.1623 2985857.5 44 + 300.1448 1885107.8 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001106.txt b/Eawag/MSBNK-Eawag-EQ10001106.txt new file mode 100644 index 00000000000..9210d6fe20f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001106.txt @@ -0,0 +1,164 @@ +ACCESSION: MSBNK-Eawag-EQ10001106 +RECORD_TITLE: BI-0473; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100011 +CH$NAME: BI-0473 +CH$NAME: (4R)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30+/m0/s1 +CH$LINK: PUBCHEM CID:168833649 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-WWOZWPLTSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.884 min +MS$FOCUSED_ION: BASE_PEAK 588.2864 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ac3-2900000000-4cdf07b83c6f6c81e107 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 -0.14 + 68.0495 C4H6N+ 1 68.0495 0.08 + 69.0335 C4H5O+ 1 69.0335 0 + 70.0651 C4H8N+ 1 70.0651 -0.14 + 72.0806 C4H10N+ 1 72.0808 -2.77 + 79.0544 C6H7+ 1 79.0542 2.5 + 80.0498 C5H6N+ 1 80.0495 3.59 + 81.0334 C5H5O+ 1 81.0335 -1.24 + 81.0572 C5H7N+ 1 81.0573 -0.74 + 82.0651 C5H8N+ 1 82.0651 -0.69 + 91.0544 C7H7+ 1 91.0542 2.1 + 94.065 C6H8N+ 1 94.0651 -0.87 + 96.0445 C5H6NO+ 1 96.0444 0.85 + 96.0809 C6H10N+ 1 96.0808 0.84 + 103.0542 C8H7+ 1 103.0542 0.05 + 105.07 C8H9+ 1 105.0699 1.16 + 115.0544 C9H7+ 1 115.0542 1.91 + 117.0572 C8H7N+ 1 117.0573 -0.49 + 119.0607 C7H7N2+ 1 119.0604 2.9 + 124.0758 C7H10NO+ 1 124.0757 0.93 + 129.0446 C8H5N2+ 2 129.0447 -1.01 + 130.0529 C8H6N2+ 1 130.0525 3 + 130.0651 C9H8N+ 2 130.0651 -0.31 + 131.0731 C9H9N+ 1 131.073 0.98 + 132.0809 C9H10N+ 1 132.0808 1.1 + 133.0761 C8H9N2+ 1 133.076 0.21 + 135.026 C8H7S+ 1 135.0263 -2.43 + 137.0168 C6H5N2S+ 1 137.0168 -0.33 + 140.0491 C10H6N+ 2 140.0495 -2.6 + 141.0574 C10H7N+ 1 141.0573 0.89 + 142.0528 C9H6N2+ 1 142.0525 1.45 + 143.0603 C9H7N2+ 2 143.0604 -0.57 + 144.0553 C8H6N3+ 2 144.0556 -2.02 + 145.0629 C8H7N3+ 2 145.0634 -3.78 + 147.0261 C9H7S+ 1 147.0263 -1.06 + 147.0918 C9H11N2+ 1 147.0917 0.65 + 148.0217 C8H6NS+ 1 148.0215 0.94 + 149.0295 C8H7NS+ 1 149.0294 0.75 + 157.0761 C10H9N2+ 2 157.076 0.25 + 158.084 C10H10N2+ 1 158.0838 0.94 + 159.0137 C9H5NS+ 1 159.0137 -0.13 + 159.0795 C9H9N3+ 1 159.0791 2.69 + 160.0869 C9H10N3+ 2 160.0869 -0.26 + 161.017 C8H5N2S+ 1 161.0168 1.25 + 161.0817 C8H9N4+ 2 161.0822 -3.17 + 163.0321 C8H7N2S+ 1 163.0324 -2.2 + 164.0531 C9H10NS+ 1 164.0528 1.71 + 173.0816 CH13N6O2S+ 2 173.0815 0.64 + 175.0325 C9H7N2S+ 1 175.0324 0.21 + 176.0404 C9H8N2S+ 1 176.0403 0.66 + 185.0823 C10H9N4+ 2 185.0822 0.77 + 187.0981 C10H11N4+ 1 187.0978 1.61 + 191.0635 C10H11N2S+ 1 191.0637 -1.03 + 201.1129 C11H13N4+ 2 201.1135 -2.7 + 202.1085 C10H12N5+ 2 202.1087 -1.08 + 213.1142 C12H13N4+ 2 213.1135 3.61 + 216.125 C11H14N5+ 2 216.1244 3.11 + 228.1241 C12H14N5+ 2 228.1244 -1 + 230.1407 C14H18N2O+ 2 230.1414 -2.82 + 245.151 C12H17N6+ 2 245.1509 0.29 + 284.1504 C15H18N5O+ 2 284.1506 -0.81 +PK$NUM_PEAK: 61 +PK$PEAK: m/z int. rel.int. + 67.0542 2540780.5 110 + 68.0495 3427623.5 148 + 69.0335 2238926.2 97 + 70.0651 16896014 732 + 72.0806 4493323 194 + 79.0544 4263179.5 184 + 80.0498 1374054.5 59 + 81.0334 1794244.1 77 + 81.0572 2579183.2 111 + 82.0651 12003490 520 + 91.0544 1580942.8 68 + 94.065 2459725.8 106 + 96.0445 1846060.4 80 + 96.0809 5116761 221 + 103.0542 3572024.8 154 + 105.07 3747402 162 + 115.0544 2404579.5 104 + 117.0572 9401126 407 + 119.0607 3190500.8 138 + 124.0758 9610192 416 + 129.0446 1694762.4 73 + 130.0529 1832202.5 79 + 130.0651 15656520 679 + 131.0731 5177768.5 224 + 132.0809 6207513.5 269 + 133.0761 1763884.9 76 + 135.026 2114598.2 91 + 137.0168 6068647.5 263 + 140.0491 6354590.5 275 + 141.0574 8446775 366 + 142.0528 4613029.5 200 + 143.0603 19221932 833 + 144.0553 1069541.2 46 + 145.0629 995518.7 43 + 147.0261 8101082 351 + 147.0918 2029825 88 + 148.0217 2353984.2 102 + 149.0295 2869730 124 + 157.0761 17459994 757 + 158.084 23032298 999 + 159.0137 7026551.5 304 + 159.0795 3147749 136 + 160.0869 2540263 110 + 161.017 1884460.5 81 + 161.0817 4657350.5 202 + 163.0321 4930870 213 + 164.0531 3414114 148 + 173.0816 5144085 223 + 175.0325 7701813 334 + 176.0404 16115181 698 + 185.0823 2042316.1 88 + 187.0981 9960386 432 + 191.0635 16679475 723 + 201.1129 3023824.8 131 + 202.1085 1423054.1 61 + 213.1142 2741980.5 118 + 216.125 1478190.8 64 + 228.1241 2825626.2 122 + 230.1407 3650621 158 + 245.151 1193304 51 + 284.1504 1956801.5 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001107.txt b/Eawag/MSBNK-Eawag-EQ10001107.txt new file mode 100644 index 00000000000..25f4a8f3ceb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001107.txt @@ -0,0 +1,182 @@ +ACCESSION: MSBNK-Eawag-EQ10001107 +RECORD_TITLE: BI-0473; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100011 +CH$NAME: BI-0473 +CH$NAME: (4R)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30+/m0/s1 +CH$LINK: PUBCHEM CID:168833649 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-WWOZWPLTSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.884 min +MS$FOCUSED_ION: BASE_PEAK 588.2864 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-052f-2900000000-6f92115da282a46f7d12 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0389 C5H5+ 1 65.0386 4.43 + 67.0543 C5H7+ 1 67.0542 0.43 + 68.0495 C4H6N+ 1 68.0495 0.64 + 68.9794 C3HS+ 1 68.9793 0.74 + 70.0652 C4H8N+ 1 70.0651 1.39 + 72.0807 C4H10N+ 1 72.0808 -0.44 + 77.0387 C6H5+ 1 77.0386 1.97 + 79.0543 C6H7+ 1 79.0542 1.05 + 80.0495 C5H6N+ 1 80.0495 0.35 + 81.0573 C5H7N+ 1 81.0573 -0.36 + 82.0653 C5H8N+ 1 82.0651 2.47 + 89.0388 C7H5+ 1 89.0386 2.58 + 90.0336 C6H4N+ 1 90.0338 -2.12 + 90.0466 C7H6+ 1 90.0464 1.83 + 91.0294 C5H3N2+ 1 91.0291 3.42 + 91.0543 C7H7+ 1 91.0542 0.67 + 92.0497 C6H6N+ 1 92.0495 2.8 + 93.0448 C5H5N2+ 1 93.0447 0.28 + 94.0654 C6H8N+ 1 94.0651 2.94 + 95.0492 C6H7O+ 1 95.0491 0.82 + 96.0441 C5H6NO+ 1 96.0444 -2.96 + 97.0107 C5H5S+ 1 97.0106 0.42 + 103.0542 C8H7+ 1 103.0542 -0.25 + 104.0496 C7H6N+ 1 104.0495 1.63 + 105.045 C6H5N2+ 1 105.0447 2.38 + 105.0703 C8H9+ 1 105.0699 3.56 + 106.0651 C7H8N+ 1 106.0651 -0.39 + 114.0461 C9H6+ 2 114.0464 -2.84 + 115.0542 C9H7+ 1 115.0542 -0.02 + 116.0494 C8H6N+ 2 116.0495 -0.7 + 117.0447 C7H5N2+ 1 117.0447 -0.14 + 117.0573 C8H7N+ 1 117.0573 -0.03 + 118.0525 C7H6N2+ 1 118.0525 -0.58 + 119.0603 C7H7N2+ 1 119.0604 -0.75 + 121.0108 C7H5S+ 1 121.0106 1.44 + 121.0401 C6H5N2O+ 1 121.0396 3.71 + 129.0451 C8H5N2+ 1 129.0447 2.54 + 130.0651 C9H8N+ 2 130.0651 -0.19 + 131.0729 C9H9N+ 2 131.073 -0.18 + 132.0562 C7H6N3+ 1 132.0556 4.73 + 132.0803 C9H10N+ 2 132.0808 -3.75 + 133.0638 C7H7N3+ 1 133.0634 2.29 + 134.0187 C8H6S+ 1 134.0185 1.42 + 135.0266 C8H7S+ 1 135.0263 1.98 + 137.017 C6H5N2S+ 1 137.0168 1.68 + 140.0495 C10H6N+ 2 140.0495 0.01 + 141.0573 C10H7N+ 2 141.0573 0.35 + 142.0524 C9H6N2+ 2 142.0525 -1.34 + 143.0604 C9H7N2+ 2 143.0604 -0.14 + 144.056 C8H6N3+ 1 144.0556 2.33 + 145.0633 C8H7N3+ 2 145.0634 -1.04 + 146.0061 C8H4NS+ 1 146.0059 1.13 + 147.0262 C9H7S+ 1 147.0263 -0.54 + 148.0214 C8H6NS+ 1 148.0215 -0.81 + 149.0292 C8H7NS+ 1 149.0294 -0.89 + 155.0607 C10H7N2+ 1 155.0604 1.8 + 157.0764 C10H9N2+ 1 157.076 2.1 + 158.0703 CH12N5O2S+ 1 158.0706 -1.87 + 158.0842 C10H10N2+ 1 158.0838 2.49 + 159.0138 C9H5NS+ 1 159.0137 0.73 + 159.0793 C9H9N3+ 1 159.0791 0.97 + 161.0167 C8H5N2S+ 1 161.0168 -0.65 + 161.0822 C8H9N4+ 2 161.0822 0.15 + 162.0245 C8H6N2S+ 1 162.0246 -1.01 + 171.0672 C11H9NO+ 2 171.0679 -3.82 + 173.0816 CH13N6O2S+ 2 173.0815 0.64 + 175.0323 C9H7N2S+ 1 175.0324 -1.09 + 176.0408 C9H8N2S+ 1 176.0403 3.09 + 185.0826 C10H9N4+ 2 185.0822 2.26 + 187.0981 C10H11N4+ 2 187.0978 1.28 +PK$NUM_PEAK: 70 +PK$PEAK: m/z int. rel.int. + 65.0389 2356072 130 + 67.0543 1031261.4 57 + 68.0495 2748704.8 152 + 68.9794 1365645 75 + 70.0652 4959422.5 275 + 72.0807 1841875.6 102 + 77.0387 3029939.8 168 + 79.0543 2401471 133 + 80.0495 5612606 311 + 81.0573 2181629 121 + 82.0653 3122981 173 + 89.0388 1966875 109 + 90.0336 2230144.8 123 + 90.0466 2375758.5 131 + 91.0294 2744708.8 152 + 91.0543 3864075.5 214 + 92.0497 2081388.1 115 + 93.0448 3789438.5 210 + 94.0654 1387623.2 76 + 95.0492 2745843.8 152 + 96.0441 1176561.1 65 + 97.0107 2027619.5 112 + 103.0542 10342939 573 + 104.0496 1618683.4 89 + 105.045 4745999.5 263 + 105.0703 2054697.8 113 + 106.0651 2539408.2 140 + 114.0461 1682491.6 93 + 115.0542 4083129 226 + 116.0494 5981838.5 331 + 117.0447 4934949.5 273 + 117.0573 8766811 486 + 118.0525 2688013.8 149 + 119.0603 4651660 258 + 121.0108 4843811.5 268 + 121.0401 1544344.1 85 + 129.0451 6099961.5 338 + 130.0651 16139596 895 + 131.0729 4260865.5 236 + 132.0562 1484113.5 82 + 132.0803 927532.1 51 + 133.0638 1391445.1 77 + 134.0187 2759283 153 + 135.0266 3773825.8 209 + 137.017 2953781.5 163 + 140.0495 8835761 490 + 141.0573 5429518 301 + 142.0524 8678162 481 + 143.0604 18008068 999 + 144.056 2407870.8 133 + 145.0633 2613729.8 144 + 146.0061 1582298.6 87 + 147.0262 6171806.5 342 + 148.0214 7700279 427 + 149.0292 2730514.5 151 + 155.0607 1539605 85 + 157.0764 11820539 655 + 158.0703 1608708.2 89 + 158.0842 3426620 190 + 159.0138 10148693 563 + 159.0793 3387772.8 187 + 161.0167 7280924 403 + 161.0822 2346229.5 130 + 162.0245 6784407.5 376 + 171.0672 1371454 76 + 173.0816 5355822 297 + 175.0323 9085994 504 + 176.0408 3955301.2 219 + 185.0826 2811464 155 + 187.0981 3225786.5 178 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001108.txt b/Eawag/MSBNK-Eawag-EQ10001108.txt new file mode 100644 index 00000000000..60612e54812 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001108.txt @@ -0,0 +1,192 @@ +ACCESSION: MSBNK-Eawag-EQ10001108 +RECORD_TITLE: BI-0473; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100011 +CH$NAME: BI-0473 +CH$NAME: (4R)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30+/m0/s1 +CH$LINK: PUBCHEM CID:168833649 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-WWOZWPLTSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.884 min +MS$FOCUSED_ION: BASE_PEAK 588.2864 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006x-4900000000-62771a4eeddd9fc42950 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.023 C5H3+ 1 63.0229 1.77 + 64.0181 C4H2N+ 1 64.0182 -0.89 + 65.0386 C5H5+ 1 65.0386 0.67 + 66.0339 C4H4N+ 1 66.0338 1 + 67.0292 C3H3N2+ 1 67.0291 1.66 + 67.0415 C4H5N+ 1 67.0417 -2.6 + 68.0496 C4H6N+ 1 68.0495 2.32 + 68.9796 C3HS+ 1 68.9793 3.17 + 70.065 C4H8N+ 1 70.0651 -1.12 + 70.9948 C3H3S+ 1 70.995 -2.6 + 75.0228 C6H3+ 1 75.0229 -1.14 + 76.0182 C5H2N+ 1 76.0182 0.27 + 77.0261 C5H3N+ 1 77.026 1.41 + 77.0386 C6H5+ 1 77.0386 0.78 + 78.0338 C5H4N+ 1 78.0338 0.07 + 79.0415 C5H5N+ 1 79.0417 -2.2 + 79.0541 C6H7+ 1 79.0542 -1.65 + 80.0494 C5H6N+ 1 80.0495 -1.08 + 81.0572 C5H7N+ 1 81.0573 -0.93 + 82.0653 C5H8N+ 1 82.0651 2.01 + 89.0385 C7H5+ 1 89.0386 -0.84 + 90.034 C6H4N+ 1 90.0338 2.03 + 90.0465 C7H6+ 1 90.0464 0.9 + 91.029 C5H3N2+ 1 91.0291 -0.44 + 91.0418 C6H5N+ 1 91.0417 1.21 + 91.0539 C7H7+ 1 91.0542 -3.68 + 92.0495 C6H6N+ 1 92.0495 0.73 + 93.0448 C5H5N2+ 1 93.0447 0.28 + 95.049 C6H7O+ 1 95.0491 -1.03 + 96.0448 C5H6NO+ 1 96.0444 3.79 + 97.0109 C5H5S+ 1 97.0106 2.15 + 102.0342 C7H4N+ 1 102.0338 3.49 + 103.0292 C6H3N2+ 1 103.0291 1.58 + 103.0541 C8H7+ 1 103.0542 -0.92 + 104.0495 C7H6N+ 1 104.0495 0.23 + 105.0447 C6H5N2+ 1 105.0447 -0.16 + 106.0651 C7H8N+ 1 106.0651 0.12 + 108.003 C6H4S+ 1 108.0028 1.8 + 113.0388 C9H5+ 1 113.0386 1.64 + 114.034 C8H4N+ 1 114.0338 1.27 + 114.0469 C9H6+ 1 114.0464 3.98 + 115.0416 C8H5N+ 1 115.0417 -0.26 + 115.0542 C9H7+ 1 115.0542 -0.02 + 116.0493 C8H6N+ 2 116.0495 -1.23 + 117.0332 C8H5O+ 1 117.0335 -2.2 + 117.0568 C8H7N+ 2 117.0573 -4.14 + 118.0524 C7H6N2+ 1 118.0525 -0.9 + 119.0601 C7H7N2+ 1 119.0604 -2.61 + 121.0106 C7H5S+ 1 121.0106 -0.33 + 121.04 C6H5N2O+ 1 121.0396 2.57 + 129.045 C8H5N2+ 1 129.0447 2.3 + 130.0396 C7H4N3+ 1 130.04 -2.61 + 130.053 C8H6N2+ 1 130.0525 3.7 + 130.065 C9H8N+ 2 130.0651 -0.78 + 131.0605 C8H7N2+ 1 131.0604 0.77 + 132.0561 C7H6N3+ 1 132.0556 3.92 + 133.0636 C7H7N3+ 1 133.0634 1.14 + 134.006 C7H4NS+ 1 134.0059 0.64 + 134.0181 C8H6S+ 1 134.0185 -3.02 + 135.0262 C8H7S+ 1 135.0263 -0.51 + 137.0173 C6H5N2S+ 1 137.0168 3.68 + 140.0496 C10H6N+ 1 140.0495 0.88 + 142.0525 C9H6N2+ 2 142.0525 -0.27 + 143.0604 C9H7N2+ 2 143.0604 -0.04 + 144.0555 C8H6N3+ 2 144.0556 -0.85 + 145.0637 C8H7N3+ 1 145.0634 2.01 + 146.0058 C8H4NS+ 1 146.0059 -0.44 + 147.0269 C9H7S+ 1 147.0263 4.34 + 148.0213 C8H6NS+ 1 148.0215 -1.43 + 155.0606 C10H7N2+ 1 155.0604 1.21 + 157.0761 C10H9N2+ 2 157.076 0.25 + 159.0135 C9H5NS+ 1 159.0137 -1.09 + 161.0169 C8H5N2S+ 1 161.0168 0.77 + 174.0251 C9H6N2S+ 1 174.0246 2.57 + 175.0324 C9H7N2S+ 1 175.0324 -0.31 +PK$NUM_PEAK: 75 +PK$PEAK: m/z int. rel.int. + 63.023 3637080.5 231 + 64.0181 3989637.2 253 + 65.0386 5453042 346 + 66.0339 2916193.5 185 + 67.0292 1462515.1 92 + 67.0415 1037875 65 + 68.0496 2205388.2 140 + 68.9796 2697996.2 171 + 70.065 1785588.6 113 + 70.9948 1310251.6 83 + 75.0228 1076120.5 68 + 76.0182 3317751.5 210 + 77.0261 1813067.2 115 + 77.0386 7002827.5 445 + 78.0338 3888798.2 247 + 79.0415 1058729.9 67 + 79.0541 2939584 186 + 80.0494 6026262 382 + 81.0572 872037.4 55 + 82.0653 1354860.5 86 + 89.0385 8367201.5 531 + 90.034 4873014.5 309 + 90.0465 3594337.2 228 + 91.029 4499717.5 285 + 91.0418 2255934.2 143 + 91.0539 5517240 350 + 92.0495 3239730 205 + 93.0448 3687607.2 234 + 95.049 5401391.5 343 + 96.0448 1757485 111 + 97.0109 2234094.8 141 + 102.0342 1764796.9 112 + 103.0292 3620909.8 230 + 103.0541 12007122 763 + 104.0495 3654081 232 + 105.0447 7253265.5 460 + 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b/Eawag/MSBNK-Eawag-EQ10001109.txt new file mode 100644 index 00000000000..5c6881f8908 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001109.txt @@ -0,0 +1,148 @@ +ACCESSION: MSBNK-Eawag-EQ10001109 +RECORD_TITLE: BI-0473; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100011 +CH$NAME: BI-0473 +CH$NAME: (4R)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30+/m0/s1 +CH$LINK: PUBCHEM CID:168833649 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-WWOZWPLTSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.884 min +MS$FOCUSED_ION: BASE_PEAK 588.2864 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-024r-9800000000-3391009399778e821c83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.96 + 64.0182 C4H2N+ 1 64.0182 -0.29 + 65.0385 C5H5+ 1 65.0386 -0.5 + 66.034 C4H4N+ 1 66.0338 2.04 + 67.0291 C3H3N2+ 1 67.0291 0.06 + 67.0415 C4H5N+ 1 67.0417 -1.69 + 68.0496 C4H6N+ 1 68.0495 1.54 + 68.9793 C3HS+ 1 68.9793 -1.03 + 75.0229 C6H3+ 1 75.0229 -0.43 + 76.018 C5H2N+ 1 76.0182 -2.34 + 77.0259 C5H3N+ 1 77.026 -1.46 + 77.0386 C6H5+ 1 77.0386 0.19 + 78.0338 C5H4N+ 1 78.0338 -0.42 + 79.0416 C5H5N+ 1 79.0417 -0.56 + 79.0544 C6H7+ 1 79.0542 1.72 + 80.0495 C5H6N+ 1 80.0495 -0.22 + 89.0386 C7H5+ 1 89.0386 0.78 + 90.0339 C6H4N+ 1 90.0338 0.68 + 90.0464 C7H6+ 1 90.0464 0.39 + 91.0292 C5H3N2+ 1 91.0291 1.16 + 91.0418 C6H5N+ 1 91.0417 1.38 + 91.0544 C7H7+ 1 91.0542 1.6 + 92.0495 C6H6N+ 1 92.0495 0.73 + 93.0444 C5H5N2+ 1 93.0447 -3.5 + 95.0493 C6H7O+ 1 95.0491 1.78 + 96.0443 C5H6NO+ 1 96.0444 -1.37 + 102.0338 C7H4N+ 1 102.0338 -0.62 + 102.0465 C8H6+ 1 102.0464 0.7 + 103.0292 C6H3N2+ 1 103.0291 0.99 + 103.0543 C8H7+ 1 103.0542 0.79 + 104.0496 C7H6N+ 1 104.0495 1.48 + 105.0447 C6H5N2+ 1 105.0447 0.13 + 108.0029 C6H4S+ 1 108.0028 0.67 + 113.0389 C9H5+ 1 113.0386 2.59 + 114.034 C8H4N+ 1 114.0338 1.27 + 115.0419 C8H5N+ 1 115.0417 2 + 115.0539 C9H7+ 2 115.0542 -3.2 + 116.0494 C8H6N+ 2 116.0495 -0.9 + 117.0334 C8H5O+ 1 117.0335 -0.77 + 117.0448 C7H5N2+ 1 117.0447 0.84 + 117.0571 C8H7N+ 2 117.0573 -1.47 + 121.0106 C7H5S+ 1 121.0106 -0.2 + 129.0449 C8H5N2+ 1 129.0447 1.24 + 130.0404 C7H4N3+ 1 130.04 3.14 + 130.0651 C9H8N+ 1 130.0651 0.04 + 131.0603 C8H7N2+ 2 131.0604 -0.86 + 134.006 C7H4NS+ 1 134.0059 0.53 + 140.0493 C10H6N+ 2 140.0495 -0.97 + 142.0525 C9H6N2+ 2 142.0525 -0.16 + 144.0553 C8H6N3+ 2 144.0556 -1.91 + 148.0218 C8H6NS+ 1 148.0215 1.66 + 159.0141 C9H5NS+ 1 159.0137 2.46 + 161.017 C8H5N2S+ 1 161.0168 1.34 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 63.0229 10051852 538 + 64.0182 7090758 379 + 65.0385 6605059 353 + 66.034 2762044.8 147 + 67.0291 1880914.1 100 + 67.0415 1670761.9 89 + 68.0496 1729874.5 92 + 68.9793 5103395 273 + 75.0229 2762167.8 147 + 76.018 7293309 390 + 77.0259 1806275.2 96 + 77.0386 10212375 547 + 78.0338 3716387 199 + 79.0416 1121874.8 60 + 79.0544 1967824.1 105 + 80.0495 4704943.5 252 + 89.0386 13199388 707 + 90.0339 6885848.5 368 + 90.0464 3729436.8 199 + 91.0292 3702378.2 198 + 91.0418 3001510.5 160 + 91.0544 4801910.5 257 + 92.0495 1620640 86 + 93.0444 1958717.1 104 + 95.0493 8479975 454 + 96.0443 1156047.4 61 + 102.0338 1864582.8 99 + 102.0465 1433895.9 76 + 103.0292 2754059.8 147 + 103.0543 7756077 415 + 104.0496 3689064.8 197 + 105.0447 6455106.5 345 + 108.0029 1640508.2 87 + 113.0389 3006213 161 + 114.034 4541114 243 + 115.0419 5009998.5 268 + 115.0539 1863689.4 99 + 116.0494 7410180.5 397 + 117.0334 800542.9 42 + 117.0448 2272896.2 121 + 117.0571 2448610.5 131 + 121.0106 18644764 999 + 129.0449 3738174.8 200 + 130.0404 1871950.4 100 + 130.0651 5756638.5 308 + 131.0603 2187616 117 + 134.006 3270127.5 175 + 140.0493 5491267 294 + 142.0525 7206005 386 + 144.0553 1436773.1 76 + 148.0218 3137138.8 168 + 159.0141 2067907.8 110 + 161.017 2860718.8 153 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001151.txt b/Eawag/MSBNK-Eawag-EQ10001151.txt new file mode 100644 index 00000000000..5e4211b632d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001151.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10001151 +RECORD_TITLE: BI-0473; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100011 +CH$NAME: BI-0473 +CH$NAME: (4R)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30+/m0/s1 +CH$LINK: PUBCHEM CID:168833649 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-WWOZWPLTSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.917 min +MS$FOCUSED_ION: BASE_PEAK 632.2774 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000090000-db5a00adaa697c92a87a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.142 H19NO2- 1 65.1421 -2.63 + 172.0883 C10H10N3- 1 172.088 1.78 + 173.0719 C10H9N2O- 1 173.072 -0.83 + 189.0491 C10H9N2S- 1 189.0492 -0.25 + 205.0442 C10H9N2OS- 1 205.0441 0.33 + 482.2663 C28H32N7O- 2 482.2674 -2.17 + 484.281 C28H34N7O- 1 484.283 -4.1 + 559.261 C29H35N8O2S- 1 559.2609 0.23 + 586.2722 C30H36N9O2S- 1 586.2718 0.58 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 65.142 1902042.5 51 + 172.0883 190291.5 5 + 173.0719 246538.1 6 + 189.0491 2927875.8 79 + 205.0442 60775.1 1 + 482.2663 92206.4 2 + 484.281 110494.5 2 + 559.261 4748422.5 128 + 586.2722 36884024 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001152.txt b/Eawag/MSBNK-Eawag-EQ10001152.txt new file mode 100644 index 00000000000..a4dbb7dbe97 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001152.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10001152 +RECORD_TITLE: BI-0473; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100011 +CH$NAME: BI-0473 +CH$NAME: (4R)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30+/m0/s1 +CH$LINK: PUBCHEM CID:168833649 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-WWOZWPLTSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.917 min +MS$FOCUSED_ION: BASE_PEAK 632.2774 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08g0-0900020000-7462b96f6f5419e6347f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0143 C3HN2- 1 65.0145 -3.51 + 135.002 C6H3N2S- 1 135.0022 -1.62 + 147.0149 C8H5NS- 1 147.0148 0.63 + 150.0383 C8H8NS- 1 150.0383 -0.13 + 155.0615 C10H7N2- 2 155.0615 0.29 + 161.0301 C9H7NS- 1 161.0305 -1.98 + 162.0382 C9H8NS- 1 162.0383 -0.44 + 163.0417 C4H9N3O2S- 1 163.0421 -2.51 + 171.0562 C10H7N2O- 1 171.0564 -1.05 + 172.088 C10H10N3- 2 172.088 -0.17 + 173.0721 C10H9N2O- 1 173.072 0.23 + 173.0905 C3H9N8O- 1 173.0905 0.25 + 178.0332 C9H8NOS- 1 178.0332 -0.14 + 189.0491 C10H9N2S- 1 189.0492 -0.25 + 190.0529 C13H6N2- 2 190.0536 -3.77 + 205.044 C10H9N2OS- 1 205.0441 -0.41 + 258.0579 C12H10N4OS- 2 258.0581 -0.79 + 368.2212 C19H26N7O- 2 368.2204 1.97 + 482.2659 C28H32N7O- 1 482.2674 -2.99 + 484.282 C28H34N7O- 2 484.283 -2.21 + 525.273 C29H33N8O2- 1 525.2732 -0.37 + 559.261 C29H35N8O2S- 1 559.2609 0.23 + 586.2736 C30H36N9O2S- 1 586.2718 2.98 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 65.0143 28113.2 5 + 135.002 48264.5 9 + 147.0149 453042.1 92 + 150.0383 52057.8 10 + 155.0615 47093.8 9 + 161.0301 74581.8 15 + 162.0382 4910339 999 + 163.0417 285803.9 58 + 171.0562 290253.4 59 + 172.088 917674.5 186 + 173.0721 457684.5 93 + 173.0905 54578.2 11 + 178.0332 616501.5 125 + 189.0491 4505395 916 + 190.0529 389702.7 79 + 205.044 944655.3 192 + 258.0579 72332.9 14 + 368.2212 21734.7 4 + 482.2659 159004.3 32 + 484.282 149249.1 30 + 525.273 140106.8 28 + 559.261 3553654.8 722 + 586.2736 152017.8 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001153.txt b/Eawag/MSBNK-Eawag-EQ10001153.txt new file mode 100644 index 00000000000..6d83c48c57e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001153.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10001153 +RECORD_TITLE: BI-0473; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100011 +CH$NAME: BI-0473 +CH$NAME: (4R)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30+/m0/s1 +CH$LINK: PUBCHEM CID:168833649 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-WWOZWPLTSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.917 min +MS$FOCUSED_ION: BASE_PEAK 632.2774 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-2b1902935a7b53a59ac0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0147 C3HN2- 1 65.0145 2 + 135.0023 C6H3N2S- 1 135.0022 0.41 + 135.0272 C8H7S- 1 135.0274 -1.55 + 147.0148 C8H5NS- 1 147.0148 -0.41 + 150.0382 C8H8NS- 1 150.0383 -0.74 + 151.0221 C8H7OS- 1 151.0223 -1.18 + 155.0615 C10H7N2- 2 155.0615 -0.11 + 160.0231 C9H6NS- 1 160.0226 2.75 + 161.0305 C9H7NS- 1 161.0305 0.1 + 162.0382 C9H8NS- 1 162.0383 -0.63 + 163.0424 C4H9N3O2S- 2 163.0421 1.89 + 171.0557 C10H7N2O- 2 171.0564 -3.82 + 172.0878 C10H10N3- 2 172.088 -1.32 + 173.072 C10H9N2O- 1 173.072 -0.12 + 173.0908 C3H9N8O- 1 173.0905 1.67 + 178.033 C9H8NOS- 1 178.0332 -0.99 + 188.0413 C10H8N2S- 1 188.0414 -0.59 + 189.0491 C10H9N2S- 1 189.0492 -0.65 + 190.0213 C9H6N2OS- 1 190.0206 3.51 + 190.0545 C13H6N2- 1 190.0536 4.5 + 205.0441 C10H9N2OS- 1 205.0441 0.11 + 368.2192 C19H26N7O- 2 368.2204 -3.42 + 482.2693 C28H32N7O- 3 482.2674 3.97 + 484.2817 C28H34N7O- 1 484.283 -2.72 + 525.2752 C29H33N8O2- 1 525.2732 3.81 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 65.0147 32665.7 9 + 135.0023 103416.2 29 + 135.0272 72826.5 20 + 147.0148 1227875 353 + 150.0382 42578.3 12 + 151.0221 85957.3 24 + 155.0615 64741 18 + 160.0231 22690.7 6 + 161.0305 131186 37 + 162.0382 3469957 999 + 163.0424 281175.4 80 + 171.0557 155679.2 44 + 172.0878 451331.1 129 + 173.072 293958.8 84 + 173.0908 26004.7 7 + 178.033 429904.7 123 + 188.0413 21968.3 6 + 189.0491 1462344.6 421 + 190.0213 27947.1 8 + 190.0545 168542.2 48 + 205.0441 225609.8 64 + 368.2192 44473.3 12 + 482.2693 149930.9 43 + 484.2817 63438.8 18 + 525.2752 57266.2 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001154.txt b/Eawag/MSBNK-Eawag-EQ10001154.txt new file mode 100644 index 00000000000..890f197b5c4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001154.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10001154 +RECORD_TITLE: BI-0473; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100011 +CH$NAME: BI-0473 +CH$NAME: (4R)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30+/m0/s1 +CH$LINK: PUBCHEM CID:168833649 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-WWOZWPLTSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.917 min +MS$FOCUSED_ION: BASE_PEAK 632.2774 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dj-0900000000-04cb1e717dc070a03676 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0029 C6H3N2S- 1 135.0022 4.93 + 135.0278 C8H7S- 1 135.0274 3.31 + 147.0148 C8H5NS- 1 147.0148 -0.1 + 148.0184 C3H6N3O2S- 1 148.0186 -1.76 + 150.0377 C8H8NS- 1 150.0383 -3.69 + 151.0226 C8H7OS- 1 151.0223 1.85 + 155.0616 C10H7N2- 2 155.0615 0.58 + 161.0306 C9H7NS- 1 161.0305 0.95 + 162.0383 C9H8NS- 1 162.0383 -0.07 + 163.0453 C9H9NS- 1 163.0461 -4.72 + 171.0571 C10H7N2O- 1 171.0564 3.94 + 172.0881 C10H10N3- 2 172.088 0.45 + 173.0722 C10H9N2O- 1 173.072 1.2 + 178.0335 C9H8NOS- 1 178.0332 1.58 + 187.0343 C10H7N2S- 1 187.0335 4.04 + 188.0417 C10H8N2S- 1 188.0414 1.76 + 189.049 C10H9N2S- 1 189.0492 -0.9 + 190.0209 C9H6N2OS- 1 190.0206 1.18 + 205.0449 C10H9N2OS- 1 205.0441 3.75 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 135.0029 60945.9 43 + 135.0278 76286.5 53 + 147.0148 1413133.5 999 + 148.0184 94024.5 66 + 150.0377 39525.9 27 + 151.0226 52609.6 37 + 155.0616 61616.2 43 + 161.0306 94076.7 66 + 162.0383 1279195.1 904 + 163.0453 187611.6 132 + 171.0571 75444.6 53 + 172.0881 196722.7 139 + 173.0722 159692.9 112 + 178.0335 138447.2 97 + 187.0343 35662.9 25 + 188.0417 101972.5 72 + 189.049 480305.6 339 + 190.0209 52492.1 37 + 205.0449 59337.4 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001155.txt b/Eawag/MSBNK-Eawag-EQ10001155.txt new file mode 100644 index 00000000000..8309cb60ca8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001155.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10001155 +RECORD_TITLE: BI-0473; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100011 +CH$NAME: BI-0473 +CH$NAME: (4R)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30+/m0/s1 +CH$LINK: PUBCHEM CID:168833649 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-WWOZWPLTSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.917 min +MS$FOCUSED_ION: BASE_PEAK 632.2774 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-31056e123b1f79903f2b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0147 C3HN2- 1 65.0145 2.24 + 118.0664 C8H8N- 1 118.0662 1.59 + 135.0273 C8H7S- 1 135.0274 -0.99 + 147.0147 C8H5NS- 1 147.0148 -0.62 + 155.0618 C10H7N2- 1 155.0615 1.96 + 156.0566 CH10N5O2S- 2 156.0561 3.33 + 160.0225 C9H6NS- 1 160.0226 -0.88 + 161.0309 C9H7NS- 1 161.0305 2.75 + 162.0382 C9H8NS- 1 162.0383 -0.54 + 172.0885 C10H10N3- 1 172.088 2.67 + 173.0718 C10H9N2O- 1 173.072 -1.35 + 178.0333 C9H8NOS- 1 178.0332 0.64 + 187.0337 C10H7N2S- 1 187.0335 1.1 + 188.0413 C10H8N2S- 1 188.0414 -0.43 + 189.0487 C10H9N2S- 1 189.0492 -2.35 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 65.0147 30602.8 32 + 118.0664 28351.3 29 + 135.0273 24080.9 25 + 147.0147 951729.9 999 + 155.0618 46716.5 49 + 156.0566 39662.8 41 + 160.0225 25768.8 27 + 161.0309 48526.2 50 + 162.0382 408431 428 + 172.0885 50550.2 53 + 173.0718 60243.2 63 + 178.0333 56972.9 59 + 187.0337 42629 44 + 188.0413 134014 140 + 189.0487 152907.8 160 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001156.txt b/Eawag/MSBNK-Eawag-EQ10001156.txt new file mode 100644 index 00000000000..cffc755b48b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001156.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10001156 +RECORD_TITLE: BI-0473; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100011 +CH$NAME: BI-0473 +CH$NAME: (4R)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30+/m0/s1 +CH$LINK: PUBCHEM CID:168833649 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-WWOZWPLTSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.917 min +MS$FOCUSED_ION: BASE_PEAK 632.2774 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-f88c733c6bc5cffdef65 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0146 C3HN2- 1 65.0145 1.18 + 94.9838 C4HNS- 1 94.9835 2.5 + 118.0666 C8H8N- 1 118.0662 3.47 + 135.028 C8H7S- 1 135.0274 4.78 + 147.0148 C8H5NS- 1 147.0148 0.11 + 155.062 C10H7N2- 1 155.0615 3.53 + 156.0559 CH10N5O2S- 1 156.0561 -0.88 + 161.0308 C9H7NS- 1 161.0305 2 + 162.0383 C9H8NS- 1 162.0383 0.12 + 163.0461 C9H9NS- 1 163.0461 -0.13 + 187.0338 C10H7N2S- 1 187.0335 1.51 + 188.0414 C10H8N2S- 1 188.0414 0.14 + 189.0491 C10H9N2S- 1 189.0492 -0.41 + 190.0207 C9H6N2OS- 1 190.0206 0.62 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 65.0146 33323.5 56 + 94.9838 35716.5 60 + 118.0666 39404.2 66 + 135.028 26259.1 44 + 147.0148 593184.9 999 + 155.062 25381.7 42 + 156.0559 20566.3 34 + 161.0308 34612.7 58 + 162.0383 144008.8 242 + 163.0461 50424.1 84 + 187.0338 56900.9 95 + 188.0414 144206.3 242 + 189.0491 39394.3 66 + 190.0207 27321.1 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001201.txt b/Eawag/MSBNK-Eawag-EQ10001201.txt new file mode 100644 index 00000000000..cb80cb512e6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001201.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10001201 +RECORD_TITLE: BI-8925; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100012 +CH$NAME: BI-8925 +CH$NAME: 7-(2-methoxyethoxymethyl)-1,3-dimethyl-8-methylsulfonylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N4O6S +CH$EXACT_MASS: 346.094705296 +CH$SMILES: COCCOCN1C(=NC2=C1C(=O)N(C)C(=O)N2C)S(C)(=O)=O +CH$IUPAC: InChI=1S/C12H18N4O6S/c1-14-9-8(10(17)15(2)12(14)18)16(7-22-6-5-21-3)11(13-9)23(4,19)20/h5-7H2,1-4H3 +CH$LINK: PUBCHEM CID:166635070 +CH$LINK: INCHIKEY DXEGZURWZZHACR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.013 min +MS$FOCUSED_ION: BASE_PEAK 347.1016 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9020000000-7f73b9b1edf5b3d3a15c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.54 + 89.0596 C4H9O2+ 1 89.0597 -0.71 + 259.0497 C8H11N4O4S+ 2 259.0496 0.44 + 271.0488 C9H11N4O4S+ 1 271.0496 -2.94 + 273.0653 C9H13N4O4S+ 2 273.0652 0.34 + 289.0598 C9H13N4O5S+ 1 289.0601 -0.94 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 59.0491 34010108 235 + 89.0596 144418384 999 + 259.0497 20519346 141 + 271.0488 6149193.5 42 + 273.0653 11150818 77 + 289.0598 12401667 85 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001202.txt b/Eawag/MSBNK-Eawag-EQ10001202.txt new file mode 100644 index 00000000000..bbee32a65f5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001202.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10001202 +RECORD_TITLE: BI-8925; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100012 +CH$NAME: BI-8925 +CH$NAME: 7-(2-methoxyethoxymethyl)-1,3-dimethyl-8-methylsulfonylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N4O6S +CH$EXACT_MASS: 346.094705296 +CH$SMILES: COCCOCN1C(=NC2=C1C(=O)N(C)C(=O)N2C)S(C)(=O)=O +CH$IUPAC: InChI=1S/C12H18N4O6S/c1-14-9-8(10(17)15(2)12(14)18)16(7-22-6-5-21-3)11(13-9)23(4,19)20/h5-7H2,1-4H3 +CH$LINK: PUBCHEM CID:166635070 +CH$LINK: INCHIKEY DXEGZURWZZHACR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.013 min +MS$FOCUSED_ION: BASE_PEAK 347.1016 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4r-9060000000-0fee150ed4b3ee9c3865 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.67 + 89.0596 C4H9O2+ 1 89.0597 -0.8 + 208.0597 C2H14N3O6S+ 3 208.0598 -0.59 + 209.0669 C8H9N4O3+ 2 209.0669 -0.04 + 259.0495 C8H11N4O4S+ 1 259.0496 -0.03 + 271.0495 C9H11N4O4S+ 1 271.0496 -0.35 + 273.0656 C9H13N4O4S+ 2 273.0652 1.35 + 289.0599 C9H13N4O5S+ 1 289.0601 -0.84 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 59.0491 69908344 913 + 89.0596 76481976 999 + 208.0597 2385270.8 31 + 209.0669 2020419 26 + 259.0495 57351968 749 + 271.0495 10773144 140 + 273.0656 4346305.5 56 + 289.0599 35126176 458 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001203.txt b/Eawag/MSBNK-Eawag-EQ10001203.txt new file mode 100644 index 00000000000..42ab75a1d0c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001203.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10001203 +RECORD_TITLE: BI-8925; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100012 +CH$NAME: BI-8925 +CH$NAME: 7-(2-methoxyethoxymethyl)-1,3-dimethyl-8-methylsulfonylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N4O6S +CH$EXACT_MASS: 346.094705296 +CH$SMILES: COCCOCN1C(=NC2=C1C(=O)N(C)C(=O)N2C)S(C)(=O)=O +CH$IUPAC: InChI=1S/C12H18N4O6S/c1-14-9-8(10(17)15(2)12(14)18)16(7-22-6-5-21-3)11(13-9)23(4,19)20/h5-7H2,1-4H3 +CH$LINK: PUBCHEM CID:166635070 +CH$LINK: INCHIKEY DXEGZURWZZHACR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.013 min +MS$FOCUSED_ION: BASE_PEAK 347.1016 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9240000000-f3840b2edc1c93beafca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.61 + 78.9848 CH3O2S+ 1 78.9848 -0.65 + 80.0368 C4H4N2+ 1 80.0369 -1.33 + 81.0447 C4H5N2+ 1 81.0447 -0.71 + 83.024 C3H3N2O+ 1 83.024 0.23 + 89.0596 C4H9O2+ 1 89.0597 -0.8 + 108.0556 C5H6N3+ 1 108.0556 -0.65 + 109.0393 C5H5N2O+ 1 109.0396 -2.68 + 123.043 C5H5N3O+ 1 123.0427 2.39 + 134.0347 C6H4N3O+ 1 134.0349 -1.07 + 135.0425 C6H5N3O+ 1 135.0427 -1.84 + 151.0379 C6H5N3O2+ 2 151.0376 1.53 + 152.0453 C6H6N3O2+ 1 152.0455 -1.27 + 165.0534 C7H7N3O2+ 2 165.0533 0.94 + 181.0693 C4H11N3O5+ 1 181.0693 -0.2 + 192.0636 C8H8N4O2+ 2 192.0642 -3.19 + 193.0718 C2H15N3O5S+ 2 193.0727 -4.6 + 196.0362 C7H6N3O4+ 2 196.0353 4.72 + 209.0668 C8H9N4O3+ 2 209.0669 -0.33 + 259.0495 C8H11N4O4S+ 1 259.0496 -0.03 + 271.0491 C9H11N4O4S+ 1 271.0496 -1.59 + 273.0658 C9H13N4O4S+ 2 273.0652 2.35 + 289.0601 C9H13N4O5S+ 2 289.0601 -0.21 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 59.0491 83978480 999 + 78.9848 2483703 29 + 80.0368 4945540 58 + 81.0447 1818150.1 21 + 83.024 1082132.1 12 + 89.0596 25049234 297 + 108.0556 2821837 33 + 109.0393 3446723.2 41 + 123.043 1049840.8 12 + 134.0347 1025075.1 12 + 135.0425 4927415 58 + 151.0379 1970351.9 23 + 152.0453 3359754.8 39 + 165.0534 970468 11 + 181.0693 597687.4 7 + 192.0636 3393369.5 40 + 193.0718 6672130.5 79 + 196.0362 610710.9 7 + 209.0668 7831998 93 + 259.0495 28486104 338 + 271.0491 5238296.5 62 + 273.0658 1715130.4 20 + 289.0601 16954208 201 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001204.txt b/Eawag/MSBNK-Eawag-EQ10001204.txt new file mode 100644 index 00000000000..22da9b07275 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001204.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ10001204 +RECORD_TITLE: BI-8925; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100012 +CH$NAME: BI-8925 +CH$NAME: 7-(2-methoxyethoxymethyl)-1,3-dimethyl-8-methylsulfonylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N4O6S +CH$EXACT_MASS: 346.094705296 +CH$SMILES: COCCOCN1C(=NC2=C1C(=O)N(C)C(=O)N2C)S(C)(=O)=O +CH$IUPAC: InChI=1S/C12H18N4O6S/c1-14-9-8(10(17)15(2)12(14)18)16(7-22-6-5-21-3)11(13-9)23(4,19)20/h5-7H2,1-4H3 +CH$LINK: PUBCHEM CID:166635070 +CH$LINK: INCHIKEY DXEGZURWZZHACR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.013 min +MS$FOCUSED_ION: BASE_PEAK 347.1016 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9300000000-0d61f8a4b532749eed0e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.73 + 67.0292 C3H3N2+ 1 67.0291 1.2 + 68.0369 C3H4N2+ 1 68.0369 0.01 + 78.9847 CH3O2S+ 1 78.9848 -1.14 + 80.0368 C4H4N2+ 1 80.0369 -1.14 + 81.0447 C4H5N2+ 1 81.0447 -0.42 + 82.0285 C4H4NO+ 1 82.0287 -2.35 + 83.0239 C3H3N2O+ 1 83.024 -1.24 + 89.0596 C4H9O2+ 1 89.0597 -0.88 + 96.0319 C4H4N2O+ 1 96.0318 0.81 + 108.0556 C5H6N3+ 1 108.0556 -0.44 + 109.0394 C5H5N2O+ 1 109.0396 -2.19 + 112.0269 C4H4N2O2+ 1 112.0267 1.32 + 123.0421 C5H5N3O+ 1 123.0427 -4.68 + 124.0264 C5H4N2O2+ 1 124.0267 -2.92 + 124.0507 C5H6N3O+ 1 124.0505 1.03 + 134.0349 C6H4N3O+ 1 134.0349 -0.16 + 135.0426 C6H5N3O+ 1 135.0427 -1.16 + 137.0344 C6H5N2O2+ 1 137.0346 -1.42 + 151.0379 C6H5N3O2+ 2 151.0376 1.84 + 152.0452 C6H6N3O2+ 1 152.0455 -1.57 + 165.0533 C7H7N3O2+ 2 165.0533 0.2 + 180.0642 C7H8N4O2+ 2 180.0642 0.24 + 192.0645 C8H8N4O2+ 2 192.0642 1.82 + 193.0717 C2H15N3O5S+ 2 193.0727 -4.99 + 208.0598 C2H14N3O6S+ 3 208.0598 0.29 + 209.0669 C8H9N4O3+ 2 209.0669 0.11 + 259.0495 C8H11N4O4S+ 1 259.0496 -0.15 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 59.0491 72619784 999 + 67.0292 2818310.5 38 + 68.0369 904487 12 + 78.9847 9027976 124 + 80.0368 21568090 296 + 81.0447 8705081 119 + 82.0285 972855.9 13 + 83.0239 1583947.6 21 + 89.0596 5696779 78 + 96.0319 900696.5 12 + 108.0556 5435455.5 74 + 109.0394 5112798 70 + 112.0269 558861.1 7 + 123.0421 2891404.5 39 + 124.0264 828535 11 + 124.0507 1965490 27 + 134.0349 3943329.2 54 + 135.0426 5570874.5 76 + 137.0344 1130601.1 15 + 151.0379 1640474.5 22 + 152.0452 5027371 69 + 165.0533 4534425 62 + 180.0642 2465603.2 33 + 192.0645 1235500.1 16 + 193.0717 7296247.5 100 + 208.0598 2655664.8 36 + 209.0669 2527915.2 34 + 259.0495 3726868.5 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001205.txt b/Eawag/MSBNK-Eawag-EQ10001205.txt new file mode 100644 index 00000000000..3f8b6daaabb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001205.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10001205 +RECORD_TITLE: BI-8925; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100012 +CH$NAME: BI-8925 +CH$NAME: 7-(2-methoxyethoxymethyl)-1,3-dimethyl-8-methylsulfonylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N4O6S +CH$EXACT_MASS: 346.094705296 +CH$SMILES: COCCOCN1C(=NC2=C1C(=O)N(C)C(=O)N2C)S(C)(=O)=O +CH$IUPAC: InChI=1S/C12H18N4O6S/c1-14-9-8(10(17)15(2)12(14)18)16(7-22-6-5-21-3)11(13-9)23(4,19)20/h5-7H2,1-4H3 +CH$LINK: PUBCHEM CID:166635070 +CH$LINK: INCHIKEY DXEGZURWZZHACR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.013 min +MS$FOCUSED_ION: BASE_PEAK 347.1016 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a59-9100000000-51d9e69515bee3f82ef7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.026 C3H3N+ 1 53.026 0.67 + 54.0339 C3H4N+ 1 54.0338 1.28 + 59.0491 C3H7O+ 1 59.0491 -0.48 + 67.0291 C3H3N2+ 1 67.0291 0.29 + 68.0369 C3H4N2+ 1 68.0369 -0.33 + 69.0448 C3H5N2+ 1 69.0447 1.39 + 78.9848 CH3O2S+ 1 78.9848 -0.07 + 80.0368 C4H4N2+ 1 80.0369 -0.95 + 81.0447 C4H5N2+ 1 81.0447 -0.42 + 82.0287 C4H4NO+ 1 82.0287 -1.05 + 83.0242 C3H3N2O+ 1 83.024 1.98 + 89.0598 C4H9O2+ 1 89.0597 0.83 + 95.0476 C4H5N3+ 1 95.0478 -2.55 + 96.0315 C4H4N2O+ 1 96.0318 -3.17 + 108.0319 C5H4N2O+ 1 108.0318 0.74 + 108.0558 C5H6N3+ 1 108.0556 1.54 + 109.0397 C5H5N2O+ 1 109.0396 0.47 + 112.0268 C4H4N2O2+ 1 112.0267 0.57 + 123.0426 C5H5N3O+ 1 123.0427 -1.27 + 124.0269 C5H4N2O2+ 1 124.0267 1.45 + 124.0505 C5H6N3O+ 1 124.0505 -0.38 + 134.035 C6H4N3O+ 2 134.0349 0.75 + 135.0427 C6H5N3O+ 1 135.0427 -0.15 + 136.0504 C6H6N3O+ 1 136.0505 -1.37 + 152.0453 C6H6N3O2+ 1 152.0455 -1.07 + 165.0532 C7H7N3O2+ 2 165.0533 -0.35 + 193.0722 C2H15N3O5S+ 2 193.0727 -2.39 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 53.026 1022508.1 18 + 54.0339 1412971.9 25 + 59.0491 55676304 999 + 67.0291 6310501.5 113 + 68.0369 1177321.1 21 + 69.0448 711898.2 12 + 78.9848 11671082 209 + 80.0368 28916128 518 + 81.0447 16542946 296 + 82.0287 2460702 44 + 83.0242 1863352.8 33 + 89.0598 1524474.5 27 + 95.0476 1097362.4 19 + 96.0315 771271.6 13 + 108.0319 1658436.8 29 + 108.0558 5487851 98 + 109.0397 3146183.2 56 + 112.0268 1717592.6 30 + 123.0426 1253015.5 22 + 124.0269 1149501.8 20 + 124.0505 1951728.6 35 + 134.035 1581088.9 28 + 135.0427 1363219.6 24 + 136.0504 921952.5 16 + 152.0453 2832405.8 50 + 165.0532 3516677.5 63 + 193.0722 2428183 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001206.txt b/Eawag/MSBNK-Eawag-EQ10001206.txt new file mode 100644 index 00000000000..0d92c6c0a8d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001206.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10001206 +RECORD_TITLE: BI-8925; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100012 +CH$NAME: BI-8925 +CH$NAME: 7-(2-methoxyethoxymethyl)-1,3-dimethyl-8-methylsulfonylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N4O6S +CH$EXACT_MASS: 346.094705296 +CH$SMILES: COCCOCN1C(=NC2=C1C(=O)N(C)C(=O)N2C)S(C)(=O)=O +CH$IUPAC: InChI=1S/C12H18N4O6S/c1-14-9-8(10(17)15(2)12(14)18)16(7-22-6-5-21-3)11(13-9)23(4,19)20/h5-7H2,1-4H3 +CH$LINK: PUBCHEM CID:166635070 +CH$LINK: INCHIKEY DXEGZURWZZHACR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.013 min +MS$FOCUSED_ION: BASE_PEAK 347.1016 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-053r-9000000000-5b021ef52b470314a8e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 1.42 + 53.0259 C3H3N+ 1 53.026 -1.13 + 54.0338 C3H4N+ 1 54.0338 -0.2 + 59.0491 C3H7O+ 1 59.0491 -0.09 + 67.029 C3H3N2+ 1 67.0291 -0.96 + 68.013 C3H2NO+ 1 68.0131 -1.7 + 68.0369 C3H4N2+ 1 68.0369 -0.22 + 69.0446 C3H5N2+ 1 69.0447 -1.26 + 78.9848 CH3O2S+ 1 78.9848 -0.27 + 80.0369 C4H4N2+ 1 80.0369 -0.09 + 81.0447 C4H5N2+ 1 81.0447 -0.42 + 82.0287 C4H4NO+ 1 82.0287 -0.49 + 83.0239 C3H3N2O+ 1 83.024 -1.15 + 108.0319 C5H4N2O+ 1 108.0318 0.6 + 108.0554 C5H6N3+ 1 108.0556 -1.85 + 109.0399 C5H5N2O+ 1 109.0396 2.01 + 112.0268 C4H4N2O2+ 1 112.0267 1.05 + 136.0503 C6H6N3O+ 1 136.0505 -1.71 + 152.0454 C6H6N3O2+ 2 152.0455 -0.37 + 165.0533 C7H7N3O2+ 2 165.0533 0.39 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 52.0182 1737492.1 47 + 53.0259 3051852.8 83 + 54.0338 3179398.5 87 + 59.0491 36487520 999 + 67.029 7435071.5 203 + 68.013 723570.1 19 + 68.0369 1842344.6 50 + 69.0446 1376547 37 + 78.9848 7614869 208 + 80.0369 29952428 820 + 81.0447 14662907 401 + 82.0287 2275273.2 62 + 83.0239 1325917.9 36 + 108.0319 816351.2 22 + 108.0554 3516317.8 96 + 109.0399 2080114 56 + 112.0268 1256729.6 34 + 136.0503 1151118.2 31 + 152.0454 1699352.2 46 + 165.0533 834284.8 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001207.txt b/Eawag/MSBNK-Eawag-EQ10001207.txt new file mode 100644 index 00000000000..be46921ead9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001207.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10001207 +RECORD_TITLE: BI-8925; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100012 +CH$NAME: BI-8925 +CH$NAME: 7-(2-methoxyethoxymethyl)-1,3-dimethyl-8-methylsulfonylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N4O6S +CH$EXACT_MASS: 346.094705296 +CH$SMILES: COCCOCN1C(=NC2=C1C(=O)N(C)C(=O)N2C)S(C)(=O)=O +CH$IUPAC: InChI=1S/C12H18N4O6S/c1-14-9-8(10(17)15(2)12(14)18)16(7-22-6-5-21-3)11(13-9)23(4,19)20/h5-7H2,1-4H3 +CH$LINK: PUBCHEM CID:166635070 +CH$LINK: INCHIKEY DXEGZURWZZHACR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.013 min +MS$FOCUSED_ION: BASE_PEAK 347.1016 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0kai-9000000000-c8516bfaf233e1fc4d1d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0181 C3H2N+ 1 52.0182 -0.71 + 53.026 C3H3N+ 1 53.026 -0.27 + 54.0338 C3H4N+ 1 54.0338 -0.41 + 59.0491 C3H7O+ 1 59.0491 -0.28 + 67.029 C3H3N2+ 1 67.0291 -0.51 + 68.0131 C3H2NO+ 1 68.0131 0.09 + 68.0371 C3H4N2+ 1 68.0369 2.81 + 69.0447 C3H5N2+ 1 69.0447 -0.93 + 78.9848 CH3O2S+ 1 78.9848 -0.46 + 79.0291 C4H3N2+ 1 79.0291 0.15 + 80.0369 C4H4N2+ 1 80.0369 -0.28 + 81.0447 C4H5N2+ 1 81.0447 0.23 + 82.0286 C4H4NO+ 1 82.0287 -1.52 + 83.0241 C3H3N2O+ 1 83.024 1.61 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 52.0181 4529988 221 + 53.026 5426876 265 + 54.0338 4006553 195 + 59.0491 14009051 684 + 67.029 7535210.5 368 + 68.0131 1180624.6 57 + 68.0371 1587585.6 77 + 69.0447 1028197.8 50 + 78.9848 2969026 145 + 79.0291 2118133.5 103 + 80.0369 20443526 999 + 81.0447 6474993 316 + 82.0286 1482398.4 72 + 83.0241 1267159.2 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001208.txt b/Eawag/MSBNK-Eawag-EQ10001208.txt new file mode 100644 index 00000000000..fb0948f0b9d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001208.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10001208 +RECORD_TITLE: BI-8925; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100012 +CH$NAME: BI-8925 +CH$NAME: 7-(2-methoxyethoxymethyl)-1,3-dimethyl-8-methylsulfonylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N4O6S +CH$EXACT_MASS: 346.094705296 +CH$SMILES: COCCOCN1C(=NC2=C1C(=O)N(C)C(=O)N2C)S(C)(=O)=O +CH$IUPAC: InChI=1S/C12H18N4O6S/c1-14-9-8(10(17)15(2)12(14)18)16(7-22-6-5-21-3)11(13-9)23(4,19)20/h5-7H2,1-4H3 +CH$LINK: PUBCHEM CID:166635070 +CH$LINK: INCHIKEY DXEGZURWZZHACR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.013 min +MS$FOCUSED_ION: BASE_PEAK 347.1016 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ue9-9000000000-b909e60ea282ba5890ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0181 C3H2N+ 1 52.0182 -1 + 53.0261 C3H3N+ 1 53.026 1.24 + 54.0338 C3H4N+ 1 54.0338 -0.55 + 58.0287 C2H4NO+ 1 58.0287 -1.03 + 59.0492 C3H7O+ 1 59.0491 0.82 + 67.029 C3H3N2+ 1 67.0291 -0.51 + 68.013 C3H2NO+ 1 68.0131 -1.03 + 77.9976 C4NO+ 1 77.9974 1.75 + 79.0291 C4H3N2+ 1 79.0291 0.93 + 80.0368 C4H4N2+ 1 80.0369 -0.85 + 81.0449 C4H5N2+ 1 81.0447 2.02 + 82.0289 C4H4NO+ 1 82.0287 1.65 + 91.0291 C5H3N2+ 1 91.0291 -0.27 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 52.0181 9279816 999 + 53.0261 4120492.8 443 + 54.0338 3782344.8 407 + 58.0287 827177.8 89 + 59.0492 3820452.2 411 + 67.029 7647337 823 + 68.013 953407 102 + 77.9976 1269076.8 136 + 79.0291 3529613 379 + 80.0368 8915388 959 + 81.0449 2973828.5 320 + 82.0289 1299106.6 139 + 91.0291 1281555.6 137 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001209.txt b/Eawag/MSBNK-Eawag-EQ10001209.txt new file mode 100644 index 00000000000..1be5aa747c6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001209.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10001209 +RECORD_TITLE: BI-8925; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100012 +CH$NAME: BI-8925 +CH$NAME: 7-(2-methoxyethoxymethyl)-1,3-dimethyl-8-methylsulfonylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N4O6S +CH$EXACT_MASS: 346.094705296 +CH$SMILES: COCCOCN1C(=NC2=C1C(=O)N(C)C(=O)N2C)S(C)(=O)=O +CH$IUPAC: InChI=1S/C12H18N4O6S/c1-14-9-8(10(17)15(2)12(14)18)16(7-22-6-5-21-3)11(13-9)23(4,19)20/h5-7H2,1-4H3 +CH$LINK: PUBCHEM CID:166635070 +CH$LINK: INCHIKEY DXEGZURWZZHACR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.013 min +MS$FOCUSED_ION: BASE_PEAK 347.1016 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.102 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-9000000000-519679d7bc02c3f6f5d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0181 C3H2N+ 1 52.0182 -0.63 + 53.026 C3H3N+ 1 53.026 0.81 + 54.0338 C3H4N+ 1 54.0338 -1.4 + 58.0287 C2H4NO+ 1 58.0287 -1.03 + 59.0492 C3H7O+ 1 59.0491 0.49 + 66.0212 C3H2N2+ 1 66.0212 -1.27 + 67.029 C3H3N2+ 1 67.0291 -1.76 + 77.9973 C4NO+ 1 77.9974 -1.68 + 79.0291 C4H3N2+ 1 79.0291 -0.04 + 80.0367 C4H4N2+ 1 80.0369 -2.47 + 91.0291 C5H3N2+ 1 91.0291 -0.1 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 52.0181 11362417 999 + 53.026 2060763.8 181 + 54.0338 1878879.6 165 + 58.0287 594698 52 + 59.0492 1040532.6 91 + 66.0212 813594 71 + 67.029 4022750 353 + 77.9973 1571463 138 + 79.0291 1728070.9 151 + 80.0367 3021434 265 + 91.0291 1013066.5 89 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001301.txt b/Eawag/MSBNK-Eawag-EQ10001301.txt new file mode 100644 index 00000000000..a7eaa1b8fbe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001301.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10001301 +RECORD_TITLE: BI-9627; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100013 +CH$NAME: BI-9627 +CH$NAME: N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19F3N4O2 +CH$EXACT_MASS: 356.146010508 +CH$SMILES: CC(=O)N1CCC(CC1)C1=CC=C(C=C1C(F)(F)F)C(=O)NC(N)=N +CH$IUPAC: InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25) +CH$LINK: PUBCHEM CID:51031001 +CH$LINK: INCHIKEY QMHRLXNEGYTSRV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.047 min +MS$FOCUSED_ION: BASE_PEAK 357.153 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0009000000-6279051be2ea70c3a703 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 298.105 C15H15F3NO2+ 2 298.1049 0.26 + 357.1534 C16H20F3N4O2+ 1 357.1533 0.19 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 298.105 11597676 7 + 357.1534 1619631104 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001302.txt b/Eawag/MSBNK-Eawag-EQ10001302.txt new file mode 100644 index 00000000000..422aa171ae2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001302.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10001302 +RECORD_TITLE: BI-9627; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100013 +CH$NAME: BI-9627 +CH$NAME: N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19F3N4O2 +CH$EXACT_MASS: 356.146010508 +CH$SMILES: CC(=O)N1CCC(CC1)C1=CC=C(C=C1C(F)(F)F)C(=O)NC(N)=N +CH$IUPAC: InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25) +CH$LINK: PUBCHEM CID:51031001 +CH$LINK: INCHIKEY QMHRLXNEGYTSRV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.047 min +MS$FOCUSED_ION: BASE_PEAK 357.153 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4j-0049000000-f3c08cd6f43dfcc1d3b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0396 CH5N2O+ 1 61.0396 -0.61 + 228.0995 C12H13F3N+ 2 228.0995 0.11 + 256.093 C16H12F2N+ 2 256.0932 -0.79 + 297.1211 C15H16F3N2O+ 1 297.1209 0.48 + 298.1049 C15H15F3NO2+ 2 298.1049 -0.05 + 315.1315 C15H18F3N2O2+ 1 315.1315 -0.1 + 316.1153 C13H15F3N4O2+ 1 316.1142 3.65 + 340.1261 C16H17F3N3O2+ 1 340.1267 -1.84 + 357.1534 C16H20F3N4O2+ 1 357.1533 0.27 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 61.0396 36132568 55 + 228.0995 7044681.5 10 + 256.093 2234212 3 + 297.1211 32425450 49 + 298.1049 399412448 609 + 315.1315 44615680 68 + 316.1153 145665136 222 + 340.1261 20867952 31 + 357.1534 654340288 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001303.txt b/Eawag/MSBNK-Eawag-EQ10001303.txt new file mode 100644 index 00000000000..4b6f341b6ce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001303.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ10001303 +RECORD_TITLE: BI-9627; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100013 +CH$NAME: BI-9627 +CH$NAME: N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19F3N4O2 +CH$EXACT_MASS: 356.146010508 +CH$SMILES: CC(=O)N1CCC(CC1)C1=CC=C(C=C1C(F)(F)F)C(=O)NC(N)=N +CH$IUPAC: InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25) +CH$LINK: PUBCHEM CID:51031001 +CH$LINK: INCHIKEY QMHRLXNEGYTSRV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.047 min +MS$FOCUSED_ION: BASE_PEAK 357.153 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0092000000-2dc66fc1156601c33345 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0396 CH5N2O+ 1 61.0396 -0.61 + 80.0494 C5H6N+ 2 80.0495 -0.89 + 82.0652 C5H8N+ 2 82.0651 0.7 + 83.0729 C5H9N+ 2 83.073 -0.83 + 173.0206 C8H4F3O+ 1 173.0209 -1.35 + 208.0933 C12H12F2N+ 2 208.0932 0.43 + 213.0524 C11H8F3O+ 2 213.0522 0.82 + 216.0817 C8H10F2N4O+ 3 216.0817 -0.12 + 228.0994 C12H13F3N+ 1 228.0995 -0.22 + 256.0943 C16H12F2N+ 4 256.0932 4.1 + 270.1094 C14H15F3NO+ 2 270.11 -2.23 + 297.1216 C15H16F3N2O+ 1 297.1209 2.44 + 298.1049 C15H15F3NO2+ 2 298.1049 -0.05 + 315.1317 C15H18F3N2O2+ 1 315.1315 0.58 + 316.1156 C13H15F3N4O2+ 1 316.1142 4.52 + 357.1536 C16H20F3N4O2+ 1 357.1533 0.79 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 61.0396 31024654 53 + 80.0494 10930062 18 + 82.0652 7713031 13 + 83.0729 6798696.5 11 + 173.0206 5380411 9 + 208.0933 7992241.5 13 + 213.0524 44191532 76 + 216.0817 10456804 18 + 228.0994 130323336 225 + 256.0943 115766736 200 + 270.1094 7628360 13 + 297.1216 17644956 30 + 298.1049 577360640 999 + 315.1317 15224357 26 + 316.1156 197289760 341 + 357.1536 32943228 57 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001304.txt b/Eawag/MSBNK-Eawag-EQ10001304.txt new file mode 100644 index 00000000000..5c3c05ce52f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001304.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ10001304 +RECORD_TITLE: BI-9627; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100013 +CH$NAME: BI-9627 +CH$NAME: N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19F3N4O2 +CH$EXACT_MASS: 356.146010508 +CH$SMILES: CC(=O)N1CCC(CC1)C1=CC=C(C=C1C(F)(F)F)C(=O)NC(N)=N +CH$IUPAC: InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25) +CH$LINK: PUBCHEM CID:51031001 +CH$LINK: INCHIKEY QMHRLXNEGYTSRV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.047 min +MS$FOCUSED_ION: BASE_PEAK 357.153 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08is-2090000000-656ae40111c020059a74 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.33 + 61.0396 CH5N2O+ 1 61.0396 -1.11 + 68.0493 C4H6N+ 1 68.0495 -2.39 + 80.0494 C5H6N+ 2 80.0495 -0.6 + 81.0572 C5H7N+ 2 81.0573 -0.65 + 82.0651 C5H8N+ 2 82.0651 -0.32 + 83.0729 C5H9N+ 2 83.073 -0.55 + 168.0808 C12H10N+ 2 168.0808 -0.08 + 173.0211 C8H4F3O+ 1 173.0209 1.21 + 185.0572 C10H8F3+ 1 185.0573 -0.17 + 187.0554 C4H8F3N3O2+ 3 187.0563 -4.8 + 188.0868 C7H10F2N4+ 2 188.0868 -0.17 + 208.0933 C12H12F2N+ 3 208.0932 0.5 + 213.0521 C11H8F3O+ 2 213.0522 -0.54 + 228.0994 C12H13F3N+ 1 228.0995 -0.29 + 236.0882 C13H12F2NO+ 4 236.0881 0.08 + 238.0844 C13H10N4O+ 2 238.0849 -2.03 + 256.0944 C16H12F2N+ 3 256.0932 4.57 + 270.1113 C14H15F3NO+ 2 270.11 4.55 + 278.0994 C15H14F2NO2+ 2 278.0987 2.65 + 298.105 C15H15F3NO2+ 2 298.1049 0.26 + 316.1156 C13H15F3N4O2+ 1 316.1142 4.52 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 56.0495 6581340 36 + 61.0396 16031410 88 + 68.0493 13557549 74 + 80.0494 55278416 304 + 81.0572 4302722 23 + 82.0651 37845032 208 + 83.0729 73685680 405 + 168.0808 4864683 26 + 173.0211 35625484 195 + 185.0572 4403168 24 + 187.0554 6970227 38 + 188.0868 5389203.5 29 + 208.0933 17290570 95 + 213.0521 181586672 999 + 228.0994 152482624 838 + 236.0882 34699092 190 + 238.0844 6525498 35 + 256.0944 137460768 756 + 270.1113 3707321.5 20 + 278.0994 10145812 55 + 298.105 108770896 598 + 316.1156 40007132 220 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001305.txt b/Eawag/MSBNK-Eawag-EQ10001305.txt new file mode 100644 index 00000000000..c0cb6e9f358 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001305.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ10001305 +RECORD_TITLE: BI-9627; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100013 +CH$NAME: BI-9627 +CH$NAME: N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19F3N4O2 +CH$EXACT_MASS: 356.146010508 +CH$SMILES: CC(=O)N1CCC(CC1)C1=CC=C(C=C1C(F)(F)F)C(=O)NC(N)=N +CH$IUPAC: InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25) +CH$LINK: PUBCHEM CID:51031001 +CH$LINK: INCHIKEY QMHRLXNEGYTSRV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.047 min +MS$FOCUSED_ION: BASE_PEAK 357.153 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01q9-9570000000-d47c3dff996989885bfd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 1.23 + 61.0397 CH5N2O+ 1 61.0396 1.77 + 68.0494 C4H6N+ 1 68.0495 -0.59 + 80.0494 C5H6N+ 2 80.0495 -0.51 + 82.0651 C5H8N+ 2 82.0651 -0.88 + 83.0729 C5H9N+ 2 83.073 -0.55 + 116.062 C9H8+ 2 116.0621 -0.07 + 145.026 C7H4F3+ 1 145.026 -0.01 + 145.0445 C5H5F2N3+ 2 145.0446 -0.63 + 159.0423 C8H5N3O+ 2 159.0427 -2.82 + 163.0552 C5H7F2N3O+ 2 163.0552 0.3 + 164.0436 C10H6F2+ 3 164.0432 2.24 + 165.0511 C10H7F2+ 2 165.051 0.12 + 168.081 C12H10N+ 3 168.0808 1.55 + 173.0209 C8H4F3O+ 1 173.0209 -0.11 + 173.0518 C10H6FN2+ 2 173.051 4.81 + 185.0574 C10H8F3+ 1 185.0573 0.49 + 187.0567 C4H8F3N3O2+ 2 187.0563 2.3 + 188.0861 C7H10F2N4+ 2 188.0868 -3.58 + 193.0455 C11H7F2O+ 4 193.0459 -2.17 + 200.068 C10H9F3N+ 1 200.0682 -0.99 + 213.052 C11H8F3O+ 2 213.0522 -0.82 + 216.0814 C8H10F2N4O+ 4 216.0817 -1.53 + 228.0993 C12H13F3N+ 1 228.0995 -0.76 + 236.0893 C13H12F2NO+ 2 236.0881 4.67 + 238.0849 C13H10N4O+ 3 238.0849 0.15 + 256.0942 C16H12F2N+ 3 256.0932 3.62 + 298.1058 C15H15F3NO2+ 1 298.1049 2.92 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 56.0495 9932083 52 + 61.0397 8575336 45 + 68.0494 63204416 335 + 80.0494 61910772 328 + 82.0651 79646960 422 + 83.0729 144864864 767 + 116.062 8084595.5 42 + 145.026 4898397 25 + 145.0445 3238502 17 + 159.0423 3903024.8 20 + 163.0552 8078477.5 42 + 164.0436 9036415 47 + 165.0511 49705488 263 + 168.081 8977504 47 + 173.0209 59599040 315 + 173.0518 8822676 46 + 185.0574 10536743 55 + 187.0567 10592996 56 + 188.0861 15021601 79 + 193.0455 8481039 44 + 200.068 5646809.5 29 + 213.052 188454400 999 + 216.0814 9500507 50 + 228.0993 59052208 313 + 236.0893 13625876 72 + 238.0849 6655899.5 35 + 256.0942 31799896 168 + 298.1058 6694863 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001306.txt b/Eawag/MSBNK-Eawag-EQ10001306.txt new file mode 100644 index 00000000000..08170a3ef28 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001306.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ10001306 +RECORD_TITLE: BI-9627; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100013 +CH$NAME: BI-9627 +CH$NAME: N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19F3N4O2 +CH$EXACT_MASS: 356.146010508 +CH$SMILES: CC(=O)N1CCC(CC1)C1=CC=C(C=C1C(F)(F)F)C(=O)NC(N)=N +CH$IUPAC: InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25) +CH$LINK: PUBCHEM CID:51031001 +CH$LINK: INCHIKEY QMHRLXNEGYTSRV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.047 min +MS$FOCUSED_ION: BASE_PEAK 357.153 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lr-9610000000-f745ee90986d51cedb6a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.08 + 61.0396 CH5N2O+ 1 61.0396 -1.11 + 68.0495 C4H6N+ 1 68.0495 -0.15 + 80.0494 C5H6N+ 2 80.0495 -0.7 + 81.0572 C5H7N+ 2 81.0573 -0.65 + 82.0651 C5H8N+ 2 82.0651 -0.13 + 83.0729 C5H9N+ 2 83.073 -0.27 + 115.0542 C9H7+ 2 115.0542 -0.22 + 116.0621 C9H8+ 2 116.0621 0.65 + 128.0621 C10H8+ 2 128.0621 0.24 + 141.07 C11H9+ 2 141.0699 0.65 + 145.026 C7H4F3+ 1 145.026 0.3 + 145.0446 C5H5F2N3+ 2 145.0446 -0.21 + 146.0523 C5H6F2N3+ 2 146.0524 -0.92 + 163.0544 C5H7F2N3O+ 3 163.0552 -4.75 + 164.0432 C10H6F2+ 2 164.0432 0.2 + 165.0509 C10H7F2+ 2 165.051 -0.53 + 167.0729 C12H9N+ 2 167.073 -0.28 + 168.0812 C12H10N+ 4 168.0808 2.37 + 173.0201 C8H4F3O+ 3 173.0209 -4.44 + 173.0515 C10H6FN2+ 2 173.051 2.96 + 183.0416 C10H6F3+ 1 183.0416 -0.28 + 185.0574 C10H8F3+ 1 185.0573 0.82 + 213.0518 C11H8F3O+ 3 213.0522 -1.54 + 228.0998 C12H13F3N+ 2 228.0995 1.31 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 56.0495 10407513 90 + 61.0396 6014759 52 + 68.0495 115121176 999 + 80.0494 50895452 441 + 81.0572 4196322.5 36 + 82.0651 81552480 707 + 83.0729 99931984 867 + 115.0542 7171239 62 + 116.0621 15276541 132 + 128.0621 3273079.8 28 + 141.07 4612599.5 40 + 145.026 16037517 139 + 145.0446 16479727 143 + 146.0523 4156922.5 36 + 163.0544 15007082 130 + 164.0432 27958120 242 + 165.0509 66005020 572 + 167.0729 3879274.2 33 + 168.0812 6028833 52 + 173.0201 39803256 345 + 173.0515 27698378 240 + 183.0416 2722446.2 23 + 185.0574 7504674 65 + 213.0518 70711288 613 + 228.0998 5788598.5 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001307.txt b/Eawag/MSBNK-Eawag-EQ10001307.txt new file mode 100644 index 00000000000..fa2328b76f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001307.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ10001307 +RECORD_TITLE: BI-9627; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100013 +CH$NAME: BI-9627 +CH$NAME: N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19F3N4O2 +CH$EXACT_MASS: 356.146010508 +CH$SMILES: CC(=O)N1CCC(CC1)C1=CC=C(C=C1C(F)(F)F)C(=O)NC(N)=N +CH$IUPAC: InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25) +CH$LINK: PUBCHEM CID:51031001 +CH$LINK: INCHIKEY QMHRLXNEGYTSRV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.047 min +MS$FOCUSED_ION: BASE_PEAK 357.153 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-7900000000-81d0de1d9bfb9cb25b02 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0464 C4H6+ 1 54.0464 -0.32 + 56.0496 C3H6N+ 1 56.0495 1.5 + 67.0415 C4H5N+ 1 67.0417 -1.57 + 68.0494 C4H6N+ 1 68.0495 -0.59 + 80.0495 C5H6N+ 2 80.0495 0.35 + 82.0651 C5H8N+ 2 82.0651 -0.5 + 83.0729 C5H9N+ 2 83.073 -0.27 + 109.0447 C2H5F2N3+ 2 109.0446 0.69 + 115.0542 C9H7+ 2 115.0542 -0.28 + 125.0387 C10H5+ 2 125.0386 1.13 + 128.0621 C10H8+ 2 128.0621 0.6 + 133.0445 C4H5F2N3+ 2 133.0446 -0.93 + 141.07 C11H9+ 2 141.0699 0.76 + 145.026 C7H4F3+ 1 145.026 0.3 + 145.0448 C10H6F+ 2 145.0448 0.1 + 146.0525 C5H6F2N3+ 2 146.0524 0.33 + 151.0356 C9H5F2+ 2 151.0354 1.54 + 159.0426 C8H5N3O+ 1 159.0427 -0.9 + 163.0552 C5H7F2N3O+ 2 163.0552 0.49 + 164.0431 C10H6F2+ 2 164.0432 -0.36 + 165.0514 C10H7F2+ 3 165.051 2.34 + 173.0203 C8H4F3O+ 3 173.0209 -3.2 + 173.0504 C10H6FN2+ 1 173.051 -3.21 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 54.0464 3491968.8 26 + 56.0496 10423184 77 + 67.0415 4883081 36 + 68.0494 133788136 999 + 80.0495 30512544 227 + 82.0651 116922224 873 + 83.0729 20127346 150 + 109.0447 7584184.5 56 + 115.0542 39615312 295 + 125.0387 19884614 148 + 128.0621 5151466.5 38 + 133.0445 18430216 137 + 141.07 5626912 42 + 145.026 58723748 438 + 145.0448 29995404 223 + 146.0525 12842934 95 + 151.0356 7152065.5 53 + 159.0426 5296338 39 + 163.0552 16473862 123 + 164.0431 75209960 561 + 165.0514 20241032 151 + 173.0203 8781576 65 + 173.0504 33188196 247 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001308.txt b/Eawag/MSBNK-Eawag-EQ10001308.txt new file mode 100644 index 00000000000..55048c9fb7f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001308.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10001308 +RECORD_TITLE: BI-9627; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100013 +CH$NAME: BI-9627 +CH$NAME: N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19F3N4O2 +CH$EXACT_MASS: 356.146010508 +CH$SMILES: CC(=O)N1CCC(CC1)C1=CC=C(C=C1C(F)(F)F)C(=O)NC(N)=N +CH$IUPAC: InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25) +CH$LINK: PUBCHEM CID:51031001 +CH$LINK: INCHIKEY QMHRLXNEGYTSRV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.047 min +MS$FOCUSED_ION: BASE_PEAK 357.153 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-8900000000-a4590da79e2187fd2205 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.034 C3H4N+ 1 54.0338 2.91 + 56.0495 C3H6N+ 1 56.0495 0.42 + 67.0417 C4H5N+ 1 67.0417 0.25 + 68.0494 C4H6N+ 1 68.0495 -0.48 + 75.0229 C6H3+ 2 75.0229 -0.22 + 80.0494 C5H6N+ 2 80.0495 -0.6 + 82.0651 C5H8N+ 2 82.0651 -0.23 + 109.0451 C2H5F2N3+ 2 109.0446 4.12 + 113.0393 CH5F2N3O+ 2 113.0395 -2.11 + 115.0542 C9H7+ 2 115.0542 -0.22 + 123.0353 C6H4FN2+ 1 123.0353 0.12 + 125.0386 C10H5+ 2 125.0386 0.52 + 128.0621 C10H8+ 2 128.0621 0.72 + 133.0446 C4H5F2N3+ 2 133.0446 -0.01 + 144.037 C10H5F+ 2 144.037 0.4 + 145.0259 C7H4F3+ 1 145.026 -0.22 + 145.0448 C10H6F+ 2 145.0448 0.31 + 151.0355 C9H5F2+ 2 151.0354 0.84 + 163.0554 C5H7F2N3O+ 2 163.0552 1.33 + 164.0433 C10H6F2+ 2 164.0432 0.38 + 173.0509 C10H6FN2+ 1 173.051 -0.3 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 54.034 5349700 57 + 56.0495 9592970 103 + 67.0417 11517126 124 + 68.0494 92506136 999 + 75.0229 10395029 112 + 80.0494 20985122 226 + 82.0651 85841904 927 + 109.0451 8747325 94 + 113.0393 4613944 49 + 115.0542 54555260 589 + 123.0353 5234550.5 56 + 125.0386 22877602 247 + 128.0621 3545837.8 38 + 133.0446 30964948 334 + 144.037 5608178.5 60 + 145.0259 33236738 358 + 145.0448 6082315.5 65 + 151.0355 9352035 100 + 163.0554 3645376 39 + 164.0433 53088260 573 + 173.0509 7789395.5 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001309.txt b/Eawag/MSBNK-Eawag-EQ10001309.txt new file mode 100644 index 00000000000..a19bff4d074 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001309.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ10001309 +RECORD_TITLE: BI-9627; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100013 +CH$NAME: BI-9627 +CH$NAME: N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19F3N4O2 +CH$EXACT_MASS: 356.146010508 +CH$SMILES: CC(=O)N1CCC(CC1)C1=CC=C(C=C1C(F)(F)F)C(=O)NC(N)=N +CH$IUPAC: InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25) +CH$LINK: PUBCHEM CID:51031001 +CH$LINK: INCHIKEY QMHRLXNEGYTSRV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.047 min +MS$FOCUSED_ION: BASE_PEAK 357.153 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9600000000-e7113557ff1a14dfe368 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0339 C3H4N+ 1 54.0338 2.13 + 56.0495 C3H6N+ 1 56.0495 -0.06 + 67.0417 C4H5N+ 1 67.0417 0.47 + 68.0494 C4H6N+ 1 68.0495 -0.59 + 75.0229 C6H3+ 2 75.0229 -0.83 + 80.0495 C5H6N+ 2 80.0495 0.16 + 82.0652 C5H8N+ 2 82.0651 0.33 + 99.0231 C8H3+ 2 99.0229 2.21 + 109.0446 C2H5F2N3+ 2 109.0446 -0.01 + 113.0392 CH5F2N3O+ 2 113.0395 -2.99 + 115.0542 C9H7+ 2 115.0542 -0.48 + 123.0355 C6H4FN2+ 1 123.0353 1.3 + 125.0387 C10H5+ 2 125.0386 0.88 + 128.0623 C10H8+ 2 128.0621 2.26 + 144.0372 C10H5F+ 2 144.037 1.46 + 145.0255 C7H4F3+ 1 145.026 -3.17 + 146.0522 C5H6F2N3+ 2 146.0524 -1.55 + 151.0356 C9H5F2+ 2 151.0354 1.34 + 164.0431 C10H6F2+ 2 164.0432 -0.55 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 54.0339 6937826.5 108 + 56.0495 5126408.5 79 + 67.0417 19748276 307 + 68.0494 64165984 999 + 75.0229 34160884 531 + 80.0495 15507100 241 + 82.0652 46974432 731 + 99.0231 26378976 410 + 109.0446 7098210.5 110 + 113.0392 7675938.5 119 + 115.0542 50014328 778 + 123.0355 7633920 118 + 125.0387 10700153 166 + 128.0623 6860219 106 + 144.0372 9862395 153 + 145.0255 7457501 116 + 146.0522 6480922.5 100 + 151.0356 8426418 131 + 164.0431 26500514 412 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001351.txt b/Eawag/MSBNK-Eawag-EQ10001351.txt new file mode 100644 index 00000000000..a9d7ba76792 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001351.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10001351 +RECORD_TITLE: BI-9627; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100013 +CH$NAME: BI-9627 +CH$NAME: N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19F3N4O2 +CH$EXACT_MASS: 356.146010508 +CH$SMILES: CC(=O)N1CCC(CC1)C1=CC=C(C=C1C(F)(F)F)C(=O)NC(N)=N +CH$IUPAC: InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25) +CH$LINK: PUBCHEM CID:51031001 +CH$LINK: INCHIKEY QMHRLXNEGYTSRV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.036 min +MS$FOCUSED_ION: BASE_PEAK 401.1439 +MS$FOCUSED_ION: PRECURSOR_M/Z 355.1387 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0009000000-1b427558cdec017ab5dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 313.1167 C15H16F3N2O2- 1 313.1169 -0.66 + 355.1387 C16H18F3N4O2- 1 355.1387 -0.05 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 313.1167 1177104.5 9 + 355.1387 129897728 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001352.txt b/Eawag/MSBNK-Eawag-EQ10001352.txt new file mode 100644 index 00000000000..1ed46a23a84 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001352.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10001352 +RECORD_TITLE: BI-9627; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100013 +CH$NAME: BI-9627 +CH$NAME: N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19F3N4O2 +CH$EXACT_MASS: 356.146010508 +CH$SMILES: CC(=O)N1CCC(CC1)C1=CC=C(C=C1C(F)(F)F)C(=O)NC(N)=N +CH$IUPAC: InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25) +CH$LINK: PUBCHEM CID:51031001 +CH$LINK: INCHIKEY QMHRLXNEGYTSRV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.036 min +MS$FOCUSED_ION: BASE_PEAK 401.1439 +MS$FOCUSED_ION: PRECURSOR_M/Z 355.1387 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0009000000-535184337492ec40b4b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 209.0403 C14H6FO- 3 209.0408 -2.33 + 270.1117 C14H14N4O2- 2 270.1122 -1.78 + 313.1169 C15H16F3N2O2- 1 313.1169 -0.07 + 355.1387 C16H18F3N4O2- 1 355.1387 -0.05 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 209.0403 290603.5 4 + 270.1117 204633.3 3 + 313.1169 15654383 244 + 355.1387 63853336 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001353.txt b/Eawag/MSBNK-Eawag-EQ10001353.txt new file mode 100644 index 00000000000..dd672ec9342 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001353.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10001353 +RECORD_TITLE: BI-9627; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100013 +CH$NAME: BI-9627 +CH$NAME: N-(4-(1-acetyl-piperidin-4-yl)-3-trifluoromethylbenzoyl)guanidine +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19F3N4O2 +CH$EXACT_MASS: 356.146010508 +CH$SMILES: CC(=O)N1CCC(CC1)C1=CC=C(C=C1C(F)(F)F)C(=O)NC(N)=N +CH$IUPAC: InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25) +CH$LINK: PUBCHEM CID:51031001 +CH$LINK: INCHIKEY QMHRLXNEGYTSRV-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.036 min +MS$FOCUSED_ION: BASE_PEAK 401.1439 +MS$FOCUSED_ION: PRECURSOR_M/Z 355.1387 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0bt9-0029000000-e73284b03b20dc1b42de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 209.0415 C14H6FO- 4 209.0408 3.22 + 270.1119 C14H14N4O2- 2 270.1122 -1.22 + 313.1169 C15H16F3N2O2- 1 313.1169 -0.17 + 355.1387 C16H18F3N4O2- 1 355.1387 -0.14 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 209.0415 387745.5 136 + 270.1119 1031598.8 364 + 313.1169 2116278.2 747 + 355.1387 2829140.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001401.txt b/Eawag/MSBNK-Eawag-EQ10001401.txt new file mode 100644 index 00000000000..2093f7302f0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001401.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10001401 +RECORD_TITLE: BI-4752; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100014 +CH$NAME: BI-4752 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N6O +CH$EXACT_MASS: 368.232459516 +CH$SMILES: CC1(C)CCN(C1)C(=O)C1CN(C1)C1=C2CCNCCC2=NC2=CC=NN12 +CH$IUPAC: InChI=1S/C20H28N6O/c1-20(2)6-10-24(13-20)19(27)14-11-25(12-14)18-15-3-7-21-8-4-16(15)23-17-5-9-22-26(17)18/h5,9,14,21H,3-4,6-8,10-13H2,1-2H3 +CH$LINK: PUBCHEM CID:68068106 +CH$LINK: INCHIKEY IGNYGUQRGQEQHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.616 min +MS$FOCUSED_ION: BASE_PEAK 369.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0009000000-152a3662221a5680e91a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 369.2395 C20H29N6O+ 1 369.2397 -0.51 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 369.2395 933185344 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001402.txt b/Eawag/MSBNK-Eawag-EQ10001402.txt new file mode 100644 index 00000000000..5813eb400ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001402.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10001402 +RECORD_TITLE: BI-4752; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100014 +CH$NAME: BI-4752 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N6O +CH$EXACT_MASS: 368.232459516 +CH$SMILES: CC1(C)CCN(C1)C(=O)C1CN(C1)C1=C2CCNCCC2=NC2=CC=NN12 +CH$IUPAC: InChI=1S/C20H28N6O/c1-20(2)6-10-24(13-20)19(27)14-11-25(12-14)18-15-3-7-21-8-4-16(15)23-17-5-9-22-26(17)18/h5,9,14,21H,3-4,6-8,10-13H2,1-2H3 +CH$LINK: PUBCHEM CID:68068106 +CH$LINK: INCHIKEY IGNYGUQRGQEQHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.616 min +MS$FOCUSED_ION: BASE_PEAK 369.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0009000000-2d98477c429ad3b4efed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 112.112 C7H14N+ 1 112.1121 -1.1 + 154.1227 C9H16NO+ 1 154.1226 0.27 + 189.1138 C10H13N4+ 1 189.1135 1.55 + 216.124 C11H14N5+ 1 216.1244 -1.62 + 270.1349 C14H16N5O+ 1 270.1349 -0.12 + 326.1972 C18H24N5O+ 1 326.1975 -1.02 + 340.2139 C19H26N5O+ 1 340.2132 2.13 + 369.2397 C20H29N6O+ 1 369.2397 -0.09 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 112.112 4280927 5 + 154.1227 6797655.5 8 + 189.1138 12137298 14 + 216.124 20871410 24 + 270.1349 10224220 12 + 326.1972 4658748 5 + 340.2139 6473394.5 7 + 369.2397 835715200 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001403.txt b/Eawag/MSBNK-Eawag-EQ10001403.txt new file mode 100644 index 00000000000..1ee932bd58b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001403.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10001403 +RECORD_TITLE: BI-4752; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100014 +CH$NAME: BI-4752 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N6O +CH$EXACT_MASS: 368.232459516 +CH$SMILES: CC1(C)CCN(C1)C(=O)C1CN(C1)C1=C2CCNCCC2=NC2=CC=NN12 +CH$IUPAC: InChI=1S/C20H28N6O/c1-20(2)6-10-24(13-20)19(27)14-11-25(12-14)18-15-3-7-21-8-4-16(15)23-17-5-9-22-26(17)18/h5,9,14,21H,3-4,6-8,10-13H2,1-2H3 +CH$LINK: PUBCHEM CID:68068106 +CH$LINK: INCHIKEY IGNYGUQRGQEQHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.616 min +MS$FOCUSED_ION: BASE_PEAK 369.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0429000000-bf5550ae11987f63ba75 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 2.04 + 83.0855 C6H11+ 1 83.0855 -0.31 + 100.1119 C6H14N+ 1 100.1121 -2.09 + 112.112 C7H14N+ 1 112.1121 -0.56 + 121.0759 C7H9N2+ 1 121.076 -0.9 + 126.0915 C7H12NO+ 1 126.0913 1.3 + 154.1225 C9H16NO+ 1 154.1226 -0.82 + 166.1219 C10H16NO+ 2 166.1226 -4.37 + 173.0819 C9H9N4+ 1 173.0822 -1.45 + 175.0975 C9H11N4+ 1 175.0978 -1.93 + 185.0821 C10H9N4+ 1 185.0822 -0.46 + 187.098 C10H11N4+ 1 187.0978 0.71 + 189.1134 C10H13N4+ 1 189.1135 -0.23 + 199.0982 C11H11N4+ 2 199.0978 1.84 + 216.1243 C11H14N5+ 1 216.1244 -0.49 + 227.0935 C12H11N4O+ 1 227.0927 3.17 + 239.093 C13H11N4O+ 1 239.0927 1.12 + 241.108 C13H13N4O+ 1 241.1084 -1.45 + 249.1708 C13H21N4O+ 1 249.171 -0.81 + 261.1708 C14H21N4O+ 1 261.171 -0.64 + 270.135 C14H16N5O+ 1 270.1349 0.11 + 273.1713 C15H21N4O+ 1 273.171 1.08 + 326.1975 C18H24N5O+ 1 326.1975 -0.18 + 340.2131 C19H26N5O+ 1 340.2132 -0.11 + 369.2397 C20H29N6O+ 1 369.2397 -0.17 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 55.0543 2494902.2 8 + 83.0855 2605580.5 8 + 100.1119 2864218.8 9 + 112.112 52175436 170 + 121.0759 5423677 17 + 126.0915 7834118.5 25 + 154.1225 41658036 136 + 166.1219 6123973.5 20 + 173.0819 4634702.5 15 + 175.0975 3357523.8 10 + 185.0821 9555486 31 + 187.098 18640074 60 + 189.1134 30662162 100 + 199.0982 3717048.5 12 + 216.1243 48531200 158 + 227.0935 5097470.5 16 + 239.093 2282642 7 + 241.108 3776985.2 12 + 249.1708 21842328 71 + 261.1708 4763046.5 15 + 270.135 12798717 41 + 273.1713 2008023.6 6 + 326.1975 44193244 144 + 340.2131 70157552 229 + 369.2397 305367680 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001404.txt b/Eawag/MSBNK-Eawag-EQ10001404.txt new file mode 100644 index 00000000000..2ea54bdbbd6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001404.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ10001404 +RECORD_TITLE: BI-4752; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100014 +CH$NAME: BI-4752 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N6O +CH$EXACT_MASS: 368.232459516 +CH$SMILES: CC1(C)CCN(C1)C(=O)C1CN(C1)C1=C2CCNCCC2=NC2=CC=NN12 +CH$IUPAC: InChI=1S/C20H28N6O/c1-20(2)6-10-24(13-20)19(27)14-11-25(12-14)18-15-3-7-21-8-4-16(15)23-17-5-9-22-26(17)18/h5,9,14,21H,3-4,6-8,10-13H2,1-2H3 +CH$LINK: PUBCHEM CID:68068106 +CH$LINK: INCHIKEY IGNYGUQRGQEQHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.616 min +MS$FOCUSED_ION: BASE_PEAK 369.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03g0-1913000000-2543eb9b41cf66e96fa9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 1.36 + 55.0542 C4H7+ 1 55.0542 -0.8 + 69.0335 C4H5O+ 1 69.0335 0.33 + 70.065 C4H8N+ 1 70.0651 -2.1 + 83.0854 C6H11+ 1 83.0855 -1.13 + 84.0808 C5H10N+ 1 84.0808 -0.05 + 96.0559 C4H6N3+ 1 96.0556 2.73 + 97.0647 C6H9O+ 1 97.0648 -0.89 + 98.0963 C6H12N+ 1 98.0964 -1.16 + 100.1118 C6H14N+ 1 100.1121 -2.32 + 107.0604 C6H7N2+ 1 107.0604 0.51 + 108.0558 C5H6N3+ 1 108.0556 1.82 + 112.112 C7H14N+ 1 112.1121 -0.35 + 121.0761 C7H9N2+ 1 121.076 0.36 + 126.0913 C7H12NO+ 1 126.0913 0.03 + 133.0764 C8H9N2+ 1 133.076 3.07 + 146.0713 C8H8N3+ 1 146.0713 0.03 + 154.1226 C9H16NO+ 1 154.1226 -0.23 + 158.0712 C9H8N3+ 1 158.0713 -0.78 + 160.087 C9H10N3+ 1 160.0869 0.4 + 166.1223 C10H16NO+ 1 166.1226 -2.26 + 173.0829 C9H9N4+ 2 173.0822 4.19 + 175.0977 C9H11N4+ 1 175.0978 -0.62 + 185.0821 C10H9N4+ 1 185.0822 -0.38 + 187.098 C10H11N4+ 1 187.0978 0.8 + 189.1134 C10H13N4+ 1 189.1135 -0.47 + 199.0979 C11H11N4+ 1 199.0978 0.61 + 213.1133 C12H13N4+ 1 213.1135 -0.91 + 216.1246 C11H14N5+ 1 216.1244 1.13 + 227.0934 C12H11N4O+ 1 227.0927 2.91 + 239.0928 C13H11N4O+ 1 239.0927 0.23 + 241.1091 C13H13N4O+ 1 241.1084 2.85 + 249.1705 C13H21N4O+ 1 249.171 -1.79 + 261.171 C14H21N4O+ 1 261.171 0.18 + 270.1347 C14H16N5O+ 1 270.1349 -1.02 + 326.1979 C18H24N5O+ 1 326.1975 1.22 + 340.2133 C19H26N5O+ 1 340.2132 0.25 + 369.2403 C20H29N6O+ 1 369.2397 1.64 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 55.0179 3787664 32 + 55.0542 15959832 135 + 69.0335 5100799 43 + 70.065 1483889.8 12 + 83.0854 13621087 115 + 84.0808 4323468.5 36 + 96.0559 1405058.8 11 + 97.0647 1940894 16 + 98.0963 6231537 52 + 100.1118 7789836 66 + 107.0604 1434426.1 12 + 108.0558 2705419.5 22 + 112.112 117803344 999 + 121.0761 11396392 96 + 126.0913 19658138 166 + 133.0764 2487944.5 21 + 146.0713 2771746.8 23 + 154.1226 53192104 451 + 158.0712 2510850.8 21 + 160.087 3033755.5 25 + 166.1223 15328694 129 + 173.0829 10580600 89 + 175.0977 5496080.5 46 + 185.0821 15288370 129 + 187.098 49927960 423 + 189.1134 32935584 279 + 199.0979 6356918 53 + 213.1133 2713846.8 23 + 216.1246 19290640 163 + 227.0934 5778489 49 + 239.0928 2801264.8 23 + 241.1091 6706704 56 + 249.1705 16615852 140 + 261.171 2348304.5 19 + 270.1347 3946126 33 + 326.1979 59069736 500 + 340.2133 48858156 414 + 369.2403 25538194 216 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001405.txt b/Eawag/MSBNK-Eawag-EQ10001405.txt new file mode 100644 index 00000000000..69d9e1da1a5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001405.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-Eawag-EQ10001405 +RECORD_TITLE: BI-4752; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100014 +CH$NAME: BI-4752 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N6O +CH$EXACT_MASS: 368.232459516 +CH$SMILES: CC1(C)CCN(C1)C(=O)C1CN(C1)C1=C2CCNCCC2=NC2=CC=NN12 +CH$IUPAC: InChI=1S/C20H28N6O/c1-20(2)6-10-24(13-20)19(27)14-11-25(12-14)18-15-3-7-21-8-4-16(15)23-17-5-9-22-26(17)18/h5,9,14,21H,3-4,6-8,10-13H2,1-2H3 +CH$LINK: PUBCHEM CID:68068106 +CH$LINK: INCHIKEY IGNYGUQRGQEQHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.616 min +MS$FOCUSED_ION: BASE_PEAK 369.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dr-3900000000-8ddd43155ebb15b1e864 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.03 + 55.0542 C4H7+ 1 55.0542 -0.04 + 56.0494 C3H6N+ 1 56.0495 -1.29 + 68.0497 C4H6N+ 1 68.0495 3.33 + 69.0334 C4H5O+ 1 69.0335 -1.11 + 69.07 C5H9+ 1 69.0699 1.53 + 70.0651 C4H8N+ 1 70.0651 -0.9 + 80.0495 C5H6N+ 1 80.0495 -0.22 + 83.0855 C6H11+ 1 83.0855 -0.22 + 84.0807 C5H10N+ 1 84.0808 -0.32 + 95.0604 C5H7N2+ 1 95.0604 0.55 + 96.0555 C4H6N3+ 1 96.0556 -0.92 + 97.0645 C6H9O+ 1 97.0648 -3.49 + 98.0964 C6H12N+ 1 98.0964 0.08 + 100.1121 C6H14N+ 1 100.1121 0.73 + 107.0604 C6H7N2+ 1 107.0604 0.16 + 108.0557 C5H6N3+ 1 108.0556 0.48 + 112.1121 C7H14N+ 1 112.1121 -0.08 + 119.0607 C7H7N2+ 1 119.0604 2.77 + 121.076 C7H9N2+ 1 121.076 -0.21 + 122.0709 C6H8N3+ 1 122.0713 -3.11 + 126.0913 C7H12NO+ 1 126.0913 -0.34 + 133.0763 C8H9N2+ 1 133.076 1.7 + 138.1282 C9H16N+ 1 138.1277 3.32 + 146.0713 C8H8N3+ 1 146.0713 0.34 + 148.0874 C8H10N3+ 1 148.0869 3.15 + 154.1226 C9H16NO+ 1 154.1226 -0.43 + 158.0709 C9H8N3+ 1 158.0713 -2.42 + 160.0869 C9H10N3+ 1 160.0869 -0.26 + 162.1027 C9H12N3+ 1 162.1026 0.52 + 166.1227 C10H16NO+ 1 166.1226 0.13 + 170.0714 C10H8N3+ 1 170.0713 0.61 + 172.074 C9H8N4+ 1 172.0743 -1.92 + 173.0817 C9H9N4+ 1 173.0822 -2.86 + 175.0983 C9H11N4+ 1 175.0978 2.61 + 185.0819 C10H9N4+ 1 185.0822 -1.37 + 187.098 C10H11N4+ 1 187.0978 1.04 + 189.1133 C10H13N4+ 1 189.1135 -0.71 + 199.0973 C11H11N4+ 1 199.0978 -2.38 + 213.114 C12H13N4+ 2 213.1135 2.53 + 241.1094 C13H13N4O+ 1 241.1084 4.37 + 249.1715 C13H21N4O+ 1 249.171 2.13 + 326.1979 C18H24N5O+ 1 326.1975 1.13 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 55.0178 5753169.5 47 + 55.0542 45930956 380 + 56.0494 2431652 20 + 68.0497 1487556.4 12 + 69.0334 5885579.5 48 + 69.07 2429234.8 20 + 70.0651 7939731.5 65 + 80.0495 3339061.2 27 + 83.0855 20278424 168 + 84.0807 8015194.5 66 + 95.0604 1673619.5 13 + 96.0555 2345748 19 + 97.0645 2840969 23 + 98.0964 11914098 98 + 100.1121 11630739 96 + 107.0604 2173489.8 18 + 108.0557 4384844.5 36 + 112.1121 120488448 999 + 119.0607 3719282.5 30 + 121.076 8821121 73 + 122.0709 1514328.6 12 + 126.0913 18883388 156 + 133.0763 3314808.5 27 + 138.1282 1416266.1 11 + 146.0713 7560824 62 + 148.0874 2773031 22 + 154.1226 28644970 237 + 158.0709 4720151 39 + 160.0869 8282281 68 + 162.1027 2446866.5 20 + 166.1227 8270898.5 68 + 170.0714 2167634 17 + 172.074 3924862 32 + 173.0817 9594300 79 + 175.0983 5421869.5 44 + 185.0819 10979628 91 + 187.098 43215204 358 + 189.1133 20209892 167 + 199.0973 3195594.5 26 + 213.114 3776334.5 31 + 241.1094 2534884.2 21 + 249.1715 2551127.8 21 + 326.1979 14745665 122 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001406.txt b/Eawag/MSBNK-Eawag-EQ10001406.txt new file mode 100644 index 00000000000..b8ad55620bd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001406.txt @@ -0,0 +1,160 @@ +ACCESSION: MSBNK-Eawag-EQ10001406 +RECORD_TITLE: BI-4752; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100014 +CH$NAME: BI-4752 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N6O +CH$EXACT_MASS: 368.232459516 +CH$SMILES: CC1(C)CCN(C1)C(=O)C1CN(C1)C1=C2CCNCCC2=NC2=CC=NN12 +CH$IUPAC: InChI=1S/C20H28N6O/c1-20(2)6-10-24(13-20)19(27)14-11-25(12-14)18-15-3-7-21-8-4-16(15)23-17-5-9-22-26(17)18/h5,9,14,21H,3-4,6-8,10-13H2,1-2H3 +CH$LINK: PUBCHEM CID:68068106 +CH$LINK: INCHIKEY IGNYGUQRGQEQHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.616 min +MS$FOCUSED_ION: BASE_PEAK 369.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08fr-7900000000-805b0de71fa2e5d3f234 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0388 C4H5+ 1 53.0386 3.78 + 55.0179 C3H3O+ 1 55.0178 0.39 + 55.0542 C4H7+ 1 55.0542 -0.25 + 56.0496 C3H6N+ 1 56.0495 1.37 + 65.0387 C5H5+ 1 65.0386 1.38 + 67.0545 C5H7+ 1 67.0542 4.07 + 68.0495 C4H6N+ 1 68.0495 0.64 + 69.0334 C4H5O+ 1 69.0335 -0.89 + 69.0699 C5H9+ 1 69.0699 0.42 + 70.0652 C4H8N+ 1 70.0651 0.63 + 79.054 C6H7+ 1 79.0542 -2.52 + 80.0493 C5H6N+ 1 80.0495 -2.51 + 81.0447 C4H5N2+ 1 81.0447 -0.61 + 81.0573 C5H7N+ 1 81.0573 -0.46 + 82.0655 C5H8N+ 1 82.0651 4.14 + 83.0489 C5H7O+ 1 83.0491 -2.5 + 83.0855 C6H11+ 1 83.0855 -0.58 + 84.0808 C5H10N+ 1 84.0808 0.59 + 92.0494 C6H6N+ 1 92.0495 -0.52 + 93.0575 C6H7N+ 1 93.0573 2.46 + 94.065 C6H8N+ 1 94.0651 -0.87 + 95.0603 C5H7N2+ 1 95.0604 -0.34 + 96.0444 C5H6NO+ 1 96.0444 -0.1 + 96.0558 C4H6N3+ 1 96.0556 1.94 + 97.0647 C6H9O+ 1 97.0648 -0.66 + 98.0964 C6H12N+ 1 98.0964 -0.62 + 100.112 C6H14N+ 1 100.1121 -0.64 + 104.049 C7H6N+ 1 104.0495 -4.53 + 105.0448 C6H5N2+ 1 105.0447 0.35 + 106.0526 C6H6N2+ 1 106.0525 0.43 + 107.0603 C6H7N2+ 1 107.0604 -0.48 + 108.0555 C5H6N3+ 1 108.0556 -1.22 + 109.0764 C6H9N2+ 1 109.076 3.89 + 112.1121 C7H14N+ 1 112.1121 0.05 + 119.0605 C7H7N2+ 1 119.0604 1.36 + 120.0558 C6H6N3+ 1 120.0556 1.45 + 121.0756 C7H9N2+ 1 121.076 -3.8 + 122.0709 C6H8N3+ 1 122.0713 -2.8 + 126.0911 C7H12NO+ 1 126.0913 -1.85 + 131.0607 C8H7N2+ 1 131.0604 2.29 + 132.0562 C7H6N3+ 1 132.0556 4.61 + 133.0762 C8H9N2+ 1 133.076 1.35 + 138.1278 C9H16N+ 1 138.1277 0.67 + 143.0604 C9H7N2+ 1 143.0604 -0.14 + 145.0761 C9H9N2+ 1 145.076 0.73 + 146.0719 C8H8N3+ 2 146.0713 4.31 + 148.0871 C8H10N3+ 1 148.0869 1.3 + 154.1229 C9H16NO+ 1 154.1226 1.45 + 158.0716 C9H8N3+ 1 158.0713 1.83 + 160.0871 C9H10N3+ 1 160.0869 0.88 + 162.1029 C9H12N3+ 1 162.1026 2.12 + 166.1224 C10H16NO+ 1 166.1226 -1.61 + 170.0711 C10H8N3+ 1 170.0713 -0.82 + 172.0745 C9H8N4+ 1 172.0743 0.65 + 175.0978 C9H11N4+ 1 175.0978 -0.27 + 185.0814 C10H9N4+ 1 185.0822 -4.25 + 187.0979 C10H11N4+ 1 187.0978 0.55 + 189.1138 C10H13N4+ 1 189.1135 1.87 + 199.098 C11H11N4+ 1 199.0978 0.84 +PK$NUM_PEAK: 59 +PK$PEAK: m/z int. rel.int. + 53.0388 2575085.5 30 + 55.0179 10233658 120 + 55.0542 79952248 942 + 56.0496 4055746.5 47 + 65.0387 3423003.8 40 + 67.0545 1777890.2 20 + 68.0495 4383768.5 51 + 69.0334 4465965.5 52 + 69.0699 5234816.5 61 + 70.0652 13598807 160 + 79.054 1083738.8 12 + 80.0493 6566611 77 + 81.0447 2336231.5 27 + 81.0573 1938351 22 + 82.0655 1635626.6 19 + 83.0489 1780497.5 20 + 83.0855 18655598 220 + 84.0808 5997146 70 + 92.0494 2286835.2 26 + 93.0575 1236794.8 14 + 94.065 5305675.5 62 + 95.0603 3223910.2 38 + 96.0444 2586313 30 + 96.0558 2909860.5 34 + 97.0647 2814287.2 33 + 98.0964 10587845 124 + 100.112 9424411 111 + 104.049 1427143.2 16 + 105.0448 3564320.8 42 + 106.0526 3353801.5 39 + 107.0603 4000678.8 47 + 108.0555 6224739.5 73 + 109.0764 2562277.5 30 + 112.1121 84713240 999 + 119.0605 7650713.5 90 + 120.0558 1765915.9 20 + 121.0756 6560635 77 + 122.0709 2576877.2 30 + 126.0911 6964905 82 + 131.0607 3615554.8 42 + 132.0562 1770944.2 20 + 133.0762 5400358.5 63 + 138.1278 2045622.4 24 + 143.0604 1397237.4 16 + 145.0761 1238402.4 14 + 146.0719 7796933.5 91 + 148.0871 3235399.8 38 + 154.1229 12869113 151 + 158.0716 5310763 62 + 160.0871 10804195 127 + 162.1029 3161910.8 37 + 166.1224 2331222.8 27 + 170.0711 2965033.2 34 + 172.0745 4267130 50 + 175.0978 4982718.5 58 + 185.0814 6758727 79 + 187.0979 24565622 289 + 189.1138 10471536 123 + 199.098 2119117.2 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001407.txt b/Eawag/MSBNK-Eawag-EQ10001407.txt new file mode 100644 index 00000000000..c14cf40df1d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001407.txt @@ -0,0 +1,150 @@ +ACCESSION: MSBNK-Eawag-EQ10001407 +RECORD_TITLE: BI-4752; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100014 +CH$NAME: BI-4752 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N6O +CH$EXACT_MASS: 368.232459516 +CH$SMILES: CC1(C)CCN(C1)C(=O)C1CN(C1)C1=C2CCNCCC2=NC2=CC=NN12 +CH$IUPAC: InChI=1S/C20H28N6O/c1-20(2)6-10-24(13-20)19(27)14-11-25(12-14)18-15-3-7-21-8-4-16(15)23-17-5-9-22-26(17)18/h5,9,14,21H,3-4,6-8,10-13H2,1-2H3 +CH$LINK: PUBCHEM CID:68068106 +CH$LINK: INCHIKEY IGNYGUQRGQEQHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.616 min +MS$FOCUSED_ION: BASE_PEAK 369.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9400000000-9e76694f11f898fe94bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.82 + 54.034 C3H4N+ 1 54.0338 2.41 + 55.0178 C3H3O+ 1 55.0178 -0.79 + 55.0542 C4H7+ 1 55.0542 -0.04 + 56.0496 C3H6N+ 1 56.0495 1.64 + 65.0386 C5H5+ 1 65.0386 0.44 + 66.0336 C4H4N+ 1 66.0338 -3.39 + 67.0292 C3H3N2+ 1 67.0291 1.31 + 67.0418 C4H5N+ 1 67.0417 2.3 + 67.0543 C5H7+ 1 67.0542 1.68 + 68.0368 C3H4N2+ 1 68.0369 -0.89 + 68.0495 C4H6N+ 1 68.0495 0.98 + 69.0445 C3H5N2+ 1 69.0447 -3.47 + 69.0699 C5H9+ 1 69.0699 0.54 + 70.065 C4H8N+ 1 70.0651 -1.33 + 77.0386 C6H5+ 1 77.0386 0.88 + 78.0338 C5H4N+ 1 78.0338 -0.71 + 79.0291 C4H3N2+ 1 79.0291 0.35 + 79.0418 C5H5N+ 1 79.0417 1.47 + 79.0542 C6H7+ 1 79.0542 -0.79 + 80.0495 C5H6N+ 1 80.0495 -0.22 + 81.0449 C4H5N2+ 1 81.0447 1.65 + 81.0573 C5H7N+ 1 81.0573 0.39 + 82.0652 C5H8N+ 1 82.0651 1.45 + 84.0808 C5H10N+ 1 84.0808 -0.05 + 92.0495 C6H6N+ 1 92.0495 0.06 + 93.0575 C6H7N+ 1 93.0573 2.46 + 94.0651 C6H8N+ 1 94.0651 -0.47 + 95.0492 C6H7O+ 1 95.0491 0.26 + 95.0608 C5H7N2+ 1 95.0604 4 + 96.0444 C5H6NO+ 1 96.0444 0.14 + 96.056 C4H6N3+ 1 96.0556 3.92 + 98.0965 C6H12N+ 1 98.0964 0.71 + 100.1121 C6H14N+ 1 100.1121 0.73 + 104.0493 C7H6N+ 1 104.0495 -1.31 + 105.0446 C6H5N2+ 1 105.0447 -1.32 + 106.0524 C6H6N2+ 1 106.0525 -1.15 + 107.0601 C6H7N2+ 1 107.0604 -2.34 + 108.0555 C5H6N3+ 1 108.0556 -0.72 + 112.1121 C7H14N+ 1 112.1121 0.6 + 118.0529 C7H6N2+ 1 118.0525 2.91 + 119.0606 C7H7N2+ 1 119.0604 1.75 + 120.0558 C6H6N3+ 1 120.0556 1.77 + 121.0763 C7H9N2+ 1 121.076 2.12 + 131.0605 C8H7N2+ 1 131.0604 0.77 + 132.0559 C7H6N3+ 1 132.0556 2.42 + 133.0761 C8H9N2+ 1 133.076 0.78 + 144.056 C8H6N3+ 1 144.0556 2.43 + 148.0872 C8H10N3+ 1 148.0869 2.02 + 158.071 C9H8N3+ 1 158.0713 -1.55 + 160.0868 C9H10N3+ 1 160.0869 -0.83 + 173.0822 C9H9N4+ 1 173.0822 -0.04 + 185.0822 C10H9N4+ 1 185.0822 -0.05 + 187.0982 C10H11N4+ 1 187.0978 2.02 +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 53.0385 8723979 97 + 54.034 2522395.8 28 + 55.0178 8079950 90 + 55.0542 89455784 999 + 56.0496 4142511.8 46 + 65.0386 8225448 91 + 66.0336 1982487.5 22 + 67.0292 2775275.8 30 + 67.0418 3076118 34 + 67.0543 3697516.2 41 + 68.0368 1806149.8 20 + 68.0495 6402654.5 71 + 69.0445 1727711.4 19 + 69.0699 2647336.8 29 + 70.065 8820218 98 + 77.0386 2374263.2 26 + 78.0338 5176112 57 + 79.0291 1487792.9 16 + 79.0418 2585879.8 28 + 79.0542 2086807.4 23 + 80.0495 12409438 138 + 81.0449 3271039.5 36 + 81.0573 2323233 25 + 82.0652 3438195.2 38 + 84.0808 3864411.2 43 + 92.0495 4555303 50 + 93.0575 3338427.2 37 + 94.0651 5307443.5 59 + 95.0492 1886736.2 21 + 95.0608 2655662.2 29 + 96.0444 3250020.5 36 + 96.056 1651461.8 18 + 98.0965 5211945.5 58 + 100.1121 3384352 37 + 104.0493 3661809.5 40 + 105.0446 10230192 114 + 106.0524 3258943 36 + 107.0601 5483607 61 + 108.0555 5804213.5 64 + 112.1121 13259597 148 + 118.0529 3020689 33 + 119.0606 12341893 137 + 120.0558 1695430.5 18 + 121.0763 3306700.8 36 + 131.0605 5160781 57 + 132.0559 2326449 25 + 133.0761 3275389 36 + 144.056 1809133.4 20 + 148.0872 2016380.2 22 + 158.071 2295511.8 25 + 160.0868 6451911 72 + 173.0822 2685062.8 29 + 185.0822 2646473.8 29 + 187.0982 6506576.5 72 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001408.txt b/Eawag/MSBNK-Eawag-EQ10001408.txt new file mode 100644 index 00000000000..1579e424159 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001408.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-Eawag-EQ10001408 +RECORD_TITLE: BI-4752; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100014 +CH$NAME: BI-4752 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N6O +CH$EXACT_MASS: 368.232459516 +CH$SMILES: CC1(C)CCN(C1)C(=O)C1CN(C1)C1=C2CCNCCC2=NC2=CC=NN12 +CH$IUPAC: InChI=1S/C20H28N6O/c1-20(2)6-10-24(13-20)19(27)14-11-25(12-14)18-15-3-7-21-8-4-16(15)23-17-5-9-22-26(17)18/h5,9,14,21H,3-4,6-8,10-13H2,1-2H3 +CH$LINK: PUBCHEM CID:68068106 +CH$LINK: INCHIKEY IGNYGUQRGQEQHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.616 min +MS$FOCUSED_ION: BASE_PEAK 369.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9200000000-dd800ebf3f2d6c73a069 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.43 + 52.0183 C3H2N+ 1 52.0182 2.59 + 53.0386 C4H5+ 1 53.0386 -0.03 + 54.0338 C3H4N+ 1 54.0338 -0.34 + 55.0178 C3H3O+ 1 55.0178 -1.48 + 55.0542 C4H7+ 1 55.0542 0.03 + 56.0495 C3H6N+ 1 56.0495 -0.27 + 65.0385 C5H5+ 1 65.0386 -1.09 + 66.034 C4H4N+ 1 66.0338 2.5 + 67.0293 C3H3N2+ 1 67.0291 2.68 + 67.0417 C4H5N+ 1 67.0417 0.7 + 67.0543 C5H7+ 1 67.0542 0.89 + 68.0371 C3H4N2+ 1 68.0369 2.47 + 68.0496 C4H6N+ 1 68.0495 2.43 + 69.0446 C3H5N2+ 1 69.0447 -2.48 + 70.065 C4H8N+ 1 70.0651 -1.77 + 77.0387 C6H5+ 1 77.0386 0.98 + 78.0338 C5H4N+ 1 78.0338 -0.51 + 79.0416 C5H5N+ 1 79.0417 -1.14 + 79.0544 C6H7+ 1 79.0542 2.11 + 80.0493 C5H6N+ 1 80.0495 -1.84 + 81.0451 C4H5N2+ 1 81.0447 4.09 + 81.0575 C5H7N+ 1 81.0573 2.08 + 82.0652 C5H8N+ 1 82.0651 1.45 + 91.0418 C6H5N+ 1 91.0417 2.13 + 92.0493 C6H6N+ 1 92.0495 -2.01 + 93.045 C5H5N2+ 1 93.0447 3.39 + 94.0648 C6H8N+ 1 94.0651 -3.55 + 96.0443 C5H6NO+ 1 96.0444 -0.81 + 98.0963 C6H12N+ 1 98.0964 -0.85 + 104.0495 C7H6N+ 1 104.0495 0.53 + 105.0447 C6H5N2+ 1 105.0447 0.2 + 106.0528 C6H6N2+ 1 106.0525 2.3 + 107.0604 C6H7N2+ 1 107.0604 0.66 + 108.0557 C5H6N3+ 1 108.0556 0.26 + 118.0525 C7H6N2+ 1 118.0525 -0.45 + 119.0602 C7H7N2+ 1 119.0604 -1.46 + 131.0607 C8H7N2+ 1 131.0604 2.52 + 132.0556 C7H6N3+ 1 132.0556 -0.01 + 133.0754 C8H9N2+ 1 133.076 -4.95 + 144.0559 C8H6N3+ 1 144.0556 1.69 + 146.0711 C8H8N3+ 1 146.0713 -1.33 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 51.0229 5897041 108 + 52.0183 2615853.2 48 + 53.0386 11606376 213 + 54.0338 4774820.5 87 + 55.0178 8693054 160 + 55.0542 54258988 999 + 56.0495 3294586.5 60 + 65.0385 12123312 223 + 66.034 3220915.8 59 + 67.0293 3424379.2 63 + 67.0417 1870636.2 34 + 67.0543 2819667.2 51 + 68.0371 1547909 28 + 68.0496 3949805.2 72 + 69.0446 2104588.2 38 + 70.065 2780521 51 + 77.0387 5337705.5 98 + 78.0338 8606004 158 + 79.0416 2537809.5 46 + 79.0544 2119018.8 39 + 80.0493 10042443 184 + 81.0451 3214154.2 59 + 81.0575 1310817.9 24 + 82.0652 2400750.2 44 + 91.0418 1487931.4 27 + 92.0493 5265168 96 + 93.045 1750313.8 32 + 94.0648 2347246.8 43 + 96.0443 3306223.2 60 + 98.0963 1733193.9 31 + 104.0495 2384866 43 + 105.0447 11906521 219 + 106.0528 1390189.9 25 + 107.0604 2749601.2 50 + 108.0557 3766023.8 69 + 118.0525 2291555 42 + 119.0602 8586665 158 + 131.0607 3763206 69 + 132.0556 1632626.1 30 + 133.0754 1759519 32 + 144.0559 1250579.6 23 + 146.0711 2787548.5 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001409.txt b/Eawag/MSBNK-Eawag-EQ10001409.txt new file mode 100644 index 00000000000..32fb818e38a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001409.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Eawag-EQ10001409 +RECORD_TITLE: BI-4752; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100014 +CH$NAME: BI-4752 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N6O +CH$EXACT_MASS: 368.232459516 +CH$SMILES: CC1(C)CCN(C1)C(=O)C1CN(C1)C1=C2CCNCCC2=NC2=CC=NN12 +CH$IUPAC: InChI=1S/C20H28N6O/c1-20(2)6-10-24(13-20)19(27)14-11-25(12-14)18-15-3-7-21-8-4-16(15)23-17-5-9-22-26(17)18/h5,9,14,21H,3-4,6-8,10-13H2,1-2H3 +CH$LINK: PUBCHEM CID:68068106 +CH$LINK: INCHIKEY IGNYGUQRGQEQHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.616 min +MS$FOCUSED_ION: BASE_PEAK 369.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.2397 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0aor-9100000000-113e271809ad8d0a476f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.44 + 52.0183 C3H2N+ 1 52.0182 2.59 + 53.0385 C4H5+ 1 53.0386 -0.82 + 54.0339 C3H4N+ 1 54.0338 1.5 + 55.0178 C3H3O+ 1 55.0178 0.11 + 55.0542 C4H7+ 1 55.0542 -0.6 + 56.0496 C3H6N+ 1 56.0495 1.78 + 65.0385 C5H5+ 1 65.0386 -1.67 + 66.0338 C4H4N+ 1 66.0338 -0.04 + 67.0291 C3H3N2+ 1 67.0291 0.52 + 67.0417 C4H5N+ 1 67.0417 0.93 + 67.0545 C5H7+ 1 67.0542 3.73 + 68.0495 C4H6N+ 1 68.0495 0.08 + 77.0385 C6H5+ 1 77.0386 -1.1 + 78.0338 C5H4N+ 1 78.0338 -0.02 + 79.0417 C5H5N+ 1 79.0417 0.6 + 80.0495 C5H6N+ 1 80.0495 -0.13 + 82.0651 C5H8N+ 1 82.0651 0.05 + 90.0341 C6H4N+ 1 90.0338 2.88 + 91.0415 C6H5N+ 1 91.0417 -1.31 + 92.0494 C6H6N+ 1 92.0495 -1.26 + 93.0447 C5H5N2+ 1 93.0447 -0.3 + 95.0492 C6H7O+ 1 95.0491 0.18 + 96.0443 C5H6NO+ 1 96.0444 -0.5 + 104.0497 C7H6N+ 1 104.0495 2.43 + 105.0448 C6H5N2+ 1 105.0447 0.78 + 107.0602 C6H7N2+ 1 107.0604 -1.27 + 118.0526 C7H6N2+ 1 118.0525 0.39 + 119.0604 C7H7N2+ 1 119.0604 -0.18 + 131.06 C8H7N2+ 1 131.0604 -2.95 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 51.0229 7063618.5 287 + 52.0183 3188300.5 129 + 53.0385 8566707 348 + 54.0339 4581072 186 + 55.0178 4804553.5 195 + 55.0542 24526114 999 + 56.0496 2694071 109 + 65.0385 12157490 495 + 66.0338 1135353.4 46 + 67.0291 3619248.8 147 + 67.0417 3512142.8 143 + 67.0545 2830179.5 115 + 68.0495 4978300 202 + 77.0385 3280641 133 + 78.0338 7379936 300 + 79.0417 2504273.2 102 + 80.0495 8375672.5 341 + 82.0651 3629592.5 147 + 90.0341 1262730.8 51 + 91.0415 1691590.5 68 + 92.0494 3188571.8 129 + 93.0447 1090151.1 44 + 95.0492 2515722.5 102 + 96.0443 3115953 126 + 104.0497 1808430.1 73 + 105.0448 8749492 356 + 107.0602 1301467.1 53 + 118.0526 1193708.9 48 + 119.0604 4858123.5 197 + 131.06 1374866.4 56 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001501.txt b/Eawag/MSBNK-Eawag-EQ10001501.txt new file mode 100644 index 00000000000..ebdd2022a37 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001501.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10001501 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-339 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.398 min +MS$FOCUSED_ION: BASE_PEAK 312.1453 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.1455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0009000000-0d1b47b36ba6f051996e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 228.0882 C11H10N5O+ 2 228.088 0.91 + 240.0884 C12H10N5O+ 2 240.088 1.72 + 312.1456 C16H18N5O2+ 1 312.1455 0.27 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 228.0882 4364472 4 + 240.0884 3816186 3 + 312.1456 994512832 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001502.txt b/Eawag/MSBNK-Eawag-EQ10001502.txt new file mode 100644 index 00000000000..9bcc85093a8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001502.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ10001502 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.398 min +MS$FOCUSED_ION: BASE_PEAK 312.1453 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.1455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0059000000-24601d283dc47bad7483 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 -0.25 + 85.0646 C5H9O+ 1 85.0648 -2.72 + 228.088 C11H10N5O+ 1 228.088 0.17 + 240.0881 C12H10N5O+ 1 240.088 0.51 + 312.1456 C16H18N5O2+ 1 312.1455 0.27 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 67.0542 3061041.2 5 + 85.0646 4057074.8 7 + 228.088 188787216 356 + 240.0881 123293184 232 + 312.1456 528724064 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001503.txt b/Eawag/MSBNK-Eawag-EQ10001503.txt new file mode 100644 index 00000000000..c0c3abb4b59 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001503.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10001503 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.398 min +MS$FOCUSED_ION: BASE_PEAK 312.1453 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.1455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004l-0190000000-4a746897e0476701f330 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.6 + 57.0699 C4H9+ 1 57.0699 0.22 + 67.0542 C5H7+ 1 67.0542 -0.7 + 85.0649 C5H9O+ 1 85.0648 0.96 + 110.0349 C4H4N3O+ 1 110.0349 0.44 + 110.0597 C6H8NO+ 1 110.06 -3.5 + 119.0605 C7H7N2+ 1 119.0604 1.43 + 120.0445 C7H6NO+ 1 120.0444 0.52 + 122.0351 C5H4N3O+ 1 122.0349 1.46 + 185.082 C10H9N4+ 1 185.0822 -0.96 + 211.062 C11H7N4O+ 2 211.0614 2.57 + 228.0881 C11H10N5O+ 1 228.088 0.44 + 240.0881 C12H10N5O+ 1 240.088 0.57 + 282.1343 C15H16N5O+ 1 282.1349 -2.36 + 312.1457 C16H18N5O2+ 1 312.1455 0.56 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 55.0542 9765779 26 + 57.0699 8740183 23 + 67.0542 15728965 42 + 85.0649 13253499 36 + 110.0349 31513738 85 + 110.0597 7103390 19 + 119.0605 5956442.5 16 + 120.0445 17067230 46 + 122.0351 6716776.5 18 + 185.082 2912903.5 7 + 211.062 2194362 5 + 228.0881 366388288 999 + 240.0881 223709456 609 + 282.1343 2398496 6 + 312.1457 65923752 179 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001504.txt b/Eawag/MSBNK-Eawag-EQ10001504.txt new file mode 100644 index 00000000000..90115d00d6c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001504.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ10001504 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.398 min +MS$FOCUSED_ION: BASE_PEAK 312.1453 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.1455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03fu-2970000000-3fed629f0930741f8ad2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.32 + 57.0699 C4H9+ 1 57.0699 1.23 + 67.0542 C5H7+ 1 67.0542 -0.36 + 85.0647 C5H9O+ 1 85.0648 -0.57 + 92.0494 C6H6N+ 1 92.0495 -0.52 + 110.0349 C4H4N3O+ 1 110.0349 -0.05 + 110.06 C6H8NO+ 1 110.06 -0.52 + 119.0604 C7H7N2+ 1 119.0604 0.46 + 120.0444 C7H6NO+ 1 120.0444 0.01 + 122.0349 C5H4N3O+ 1 122.0349 -0.23 + 128.0458 C4H6N3O2+ 1 128.0455 2.36 + 131.0606 C8H7N2+ 1 131.0604 1.59 + 185.0823 C10H9N4+ 1 185.0822 0.44 + 211.0617 C11H7N4O+ 1 211.0614 1.2 + 228.088 C11H10N5O+ 1 228.088 0.24 + 240.0881 C12H10N5O+ 1 240.088 0.38 + 312.145 C16H18N5O2+ 1 312.1455 -1.69 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 55.0542 21357078 133 + 57.0699 10637361 66 + 67.0542 22302878 139 + 85.0647 5280368 33 + 92.0494 8955407 56 + 110.0349 125955264 788 + 110.06 36133820 226 + 119.0604 39762984 249 + 120.0444 28022570 175 + 122.0349 36409616 228 + 128.0458 4554767.5 28 + 131.0606 5244197 32 + 185.0823 12434912 77 + 211.0617 14739762 92 + 228.088 159481728 999 + 240.0881 82058448 514 + 312.145 2027377.8 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001505.txt b/Eawag/MSBNK-Eawag-EQ10001505.txt new file mode 100644 index 00000000000..a6abb127eec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001505.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ10001505 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.398 min +MS$FOCUSED_ION: BASE_PEAK 312.1453 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.1455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-2910000000-aa059f135004f37bdbd8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0339 C3H4N+ 1 54.0338 1.07 + 55.0542 C4H7+ 1 55.0542 -0.32 + 57.0699 C4H9+ 1 57.0699 1.03 + 65.0387 C5H5+ 1 65.0386 2.32 + 67.0289 C3H3N2+ 1 67.0291 -2.1 + 67.0543 C5H7+ 1 67.0542 0.43 + 68.0129 C3H2NO+ 1 68.0131 -2.49 + 85.0649 C5H9O+ 1 85.0648 1.32 + 92.0494 C6H6N+ 1 92.0495 -0.35 + 94.0399 C4H4N3+ 1 94.04 -0.65 + 95.024 C4H3N2O+ 1 95.024 -0.41 + 109.0506 C4H5N4+ 1 109.0509 -2.78 + 110.0349 C4H4N3O+ 1 110.0349 -0.26 + 110.06 C6H8NO+ 1 110.06 -0.73 + 119.0604 C7H7N2+ 1 119.0604 0.08 + 120.0443 C7H6NO+ 1 120.0444 -1.07 + 122.0348 C5H4N3O+ 1 122.0349 -0.41 + 128.045 C4H6N3O2+ 1 128.0455 -3.83 + 131.0608 C8H7N2+ 1 131.0604 3.22 + 145.0403 C8H5N2O+ 1 145.0396 4.89 + 155.0602 C10H7N2+ 1 155.0604 -1.15 + 185.0818 C10H9N4+ 1 185.0822 -2.19 + 211.0611 C11H7N4O+ 1 211.0614 -1.41 + 228.088 C11H10N5O+ 1 228.088 0.04 + 240.088 C12H10N5O+ 1 240.088 0.13 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 54.0339 5832015 38 + 55.0542 24921320 162 + 57.0699 7979155 52 + 65.0387 2655010 17 + 67.0289 1575039.1 10 + 67.0543 21594762 140 + 68.0129 1949608.4 12 + 85.0649 2404597 15 + 92.0494 18861860 123 + 94.0399 5378112.5 35 + 95.024 3765081 24 + 109.0506 2177660.2 14 + 110.0349 153025120 999 + 110.06 57184988 373 + 119.0604 54476740 355 + 120.0443 19385208 126 + 122.0348 27731986 181 + 128.045 8730965 56 + 131.0608 5786878 37 + 145.0403 1814057.2 11 + 155.0602 7066097 46 + 185.0818 8403007 54 + 211.0611 17251230 112 + 228.088 36012916 235 + 240.088 11010057 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001506.txt b/Eawag/MSBNK-Eawag-EQ10001506.txt new file mode 100644 index 00000000000..f7c29b4e7fe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001506.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ10001506 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.398 min +MS$FOCUSED_ION: BASE_PEAK 312.1453 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.1455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-3900000000-69ca89f29d1aa35d9048 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 3.13 + 54.0338 C3H4N+ 1 54.0338 -0.2 + 55.0542 C4H7+ 1 55.0542 0.03 + 57.07 C4H9+ 1 57.0699 1.36 + 65.0387 C5H5+ 1 65.0386 1.49 + 67.0291 C3H3N2+ 1 67.0291 0.97 + 67.0542 C5H7+ 1 67.0542 0.32 + 68.013 C3H2NO+ 1 68.0131 -0.81 + 92.0494 C6H6N+ 1 92.0495 -0.43 + 94.0399 C4H4N3+ 1 94.04 -0.41 + 95.024 C4H3N2O+ 1 95.024 0 + 104.0495 C7H6N+ 1 104.0495 -0.21 + 109.051 C4H5N4+ 1 109.0509 1.35 + 110.0349 C4H4N3O+ 1 110.0349 -0.05 + 110.06 C6H8NO+ 1 110.06 -0.38 + 118.0526 C7H6N2+ 1 118.0525 0.84 + 119.0604 C7H7N2+ 1 119.0604 0.4 + 120.0444 C7H6NO+ 1 120.0444 0.08 + 122.0349 C5H4N3O+ 1 122.0349 0.34 + 128.0456 C4H6N3O2+ 1 128.0455 0.81 + 131.0605 C8H7N2+ 1 131.0604 0.66 + 145.0398 C8H5N2O+ 1 145.0396 1.1 + 155.0607 C10H7N2+ 1 155.0604 1.9 + 211.0616 C11H7N4O+ 1 211.0614 0.76 + 228.0872 C11H10N5O+ 1 228.088 -3.24 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 53.0387 1687622.8 10 + 54.0338 23587054 143 + 55.0542 29115914 177 + 57.07 4011337.5 24 + 65.0387 5669301.5 34 + 67.0291 5365045 32 + 67.0542 18235528 110 + 68.013 4249679 25 + 92.0494 24095402 146 + 94.0399 7728320.5 47 + 95.024 5115996.5 31 + 104.0495 2402976.2 14 + 109.051 2977232 18 + 110.0349 164259584 999 + 110.06 72115704 438 + 118.0526 2464988.2 14 + 119.0604 54050128 328 + 120.0444 10079735 61 + 122.0349 13865880 84 + 128.0456 8627251 52 + 131.0605 5218136.5 31 + 145.0398 2222258 13 + 155.0607 13282310 80 + 211.0616 12508994 76 + 228.0872 6639469.5 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001507.txt b/Eawag/MSBNK-Eawag-EQ10001507.txt new file mode 100644 index 00000000000..602b2bae088 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001507.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ10001507 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.398 min +MS$FOCUSED_ION: BASE_PEAK 312.1453 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.1455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03xr-9800000000-d032006ad2386c82e844 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.55 + 54.0338 C3H4N+ 1 54.0338 -0.06 + 55.0543 C4H7+ 1 55.0542 0.86 + 65.0386 C5H5+ 1 65.0386 -0.15 + 67.0052 C3HNO+ 1 67.0053 -0.76 + 67.029 C3H3N2+ 1 67.0291 -1.08 + 67.0541 C5H7+ 1 67.0542 -1.16 + 68.0132 C3H2NO+ 1 68.0131 1.44 + 78.0339 C5H4N+ 1 78.0338 0.76 + 90.0341 C6H4N+ 1 90.0338 2.8 + 92.0494 C6H6N+ 1 92.0495 -0.52 + 94.0399 C4H4N3+ 1 94.04 -1.05 + 96.0443 C5H6NO+ 1 96.0444 -0.97 + 104.0497 C7H6N+ 1 104.0495 1.99 + 110.0349 C4H4N3O+ 1 110.0349 0.23 + 110.06 C6H8NO+ 1 110.06 -0.24 + 117.0449 C7H5N2+ 1 117.0447 1.55 + 118.0527 C7H6N2+ 1 118.0525 1.55 + 119.0603 C7H7N2+ 1 119.0604 -0.56 + 128.0491 C9H6N+ 1 128.0495 -2.84 + 129.0447 C8H5N2+ 1 129.0447 0.06 + 131.0605 C8H7N2+ 1 131.0604 0.89 + 155.0606 C10H7N2+ 1 155.0604 1.41 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 53.0387 2928594 47 + 54.0338 53653284 865 + 55.0543 18490734 298 + 65.0386 28748660 463 + 67.0052 3684461.8 59 + 67.029 9571462 154 + 67.0541 8411104 135 + 68.0132 6083950 98 + 78.0339 2569265.8 41 + 90.0341 2057786.6 33 + 92.0494 34924968 563 + 94.0399 3780944.2 60 + 96.0443 5508334.5 88 + 104.0497 4892296.5 78 + 110.0349 61952188 999 + 110.06 59977556 967 + 117.0449 2576472 41 + 118.0527 3640744.8 58 + 119.0603 22120028 356 + 128.0491 6033248 97 + 129.0447 3723812 60 + 131.0605 2713587.8 43 + 155.0606 4604454.5 74 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001508.txt b/Eawag/MSBNK-Eawag-EQ10001508.txt new file mode 100644 index 00000000000..d8ac1ddc1bf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001508.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ10001508 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.398 min +MS$FOCUSED_ION: BASE_PEAK 312.1453 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.1455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0i00-9200000000-0b7c6113ecd00c193015 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0231 C4H3+ 1 51.0229 3.34 + 52.0182 C3H2N+ 1 52.0182 1.27 + 53.0386 C4H5+ 1 53.0386 0.4 + 54.0338 C3H4N+ 1 54.0338 -0.76 + 55.0542 C4H7+ 1 55.0542 -1.08 + 63.023 C5H3+ 1 63.0229 1.34 + 65.0386 C5H5+ 1 65.0386 -0.03 + 67.0053 C3HNO+ 1 67.0053 0.37 + 67.0293 C3H3N2+ 1 67.0291 2.79 + 67.0543 C5H7+ 1 67.0542 1.34 + 68.0131 C3H2NO+ 1 68.0131 0.32 + 75.0231 C6H3+ 1 75.0229 2.01 + 78.0338 C5H4N+ 1 78.0338 -0.71 + 90.0338 C6H4N+ 1 90.0338 -0.25 + 92.0495 C6H6N+ 1 92.0495 0.31 + 96.0444 C5H6NO+ 1 96.0444 -0.18 + 104.0494 C7H6N+ 1 104.0495 -0.28 + 110.0348 C4H4N3O+ 1 110.0349 -0.95 + 110.06 C6H8NO+ 1 110.06 -0.59 + 117.0446 C7H5N2+ 1 117.0447 -0.73 + 128.0494 C9H6N+ 1 128.0495 -0.93 + 129.045 C8H5N2+ 1 129.0447 2.42 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 51.0231 2351215 36 + 52.0182 3574605.8 55 + 53.0386 1539386.4 24 + 54.0338 49947820 779 + 55.0542 7988234.5 124 + 63.023 1633441.2 25 + 65.0386 63992092 999 + 67.0053 3730781 58 + 67.0293 4994562 77 + 67.0543 2341241.8 36 + 68.0131 6195646.5 96 + 75.0231 2564291.2 40 + 78.0338 8561652 133 + 90.0338 4723468.5 73 + 92.0495 25156868 392 + 96.0444 9309858 145 + 104.0494 2599773.5 40 + 110.0348 14967747 233 + 110.06 39245164 612 + 117.0446 1782059.2 27 + 128.0494 1919287.6 29 + 129.045 3246527.2 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001509.txt b/Eawag/MSBNK-Eawag-EQ10001509.txt new file mode 100644 index 00000000000..3dec9c629bd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001509.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ10001509 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.398 min +MS$FOCUSED_ION: BASE_PEAK 312.1453 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.1455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-9ec530e481bed50c8aba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.05 + 52.0183 C3H2N+ 1 52.0182 1.49 + 53.0385 C4H5+ 1 53.0386 -0.82 + 54.0338 C3H4N+ 1 54.0338 0.01 + 55.0542 C4H7+ 1 55.0542 0.17 + 63.023 C5H3+ 1 63.0229 1.89 + 65.0386 C5H5+ 1 65.0386 0.2 + 67.0053 C3HNO+ 1 67.0053 0.15 + 67.0291 C3H3N2+ 1 67.0291 0.18 + 68.0131 C3H2NO+ 1 68.0131 0.76 + 75.0227 C6H3+ 1 75.0229 -2.36 + 78.034 C5H4N+ 1 78.0338 1.93 + 90.0337 C6H4N+ 1 90.0338 -1.36 + 92.0495 C6H6N+ 1 92.0495 -0.1 + 96.0441 C5H6NO+ 1 96.0444 -2.56 + 110.0352 C4H4N3O+ 1 110.0349 3 + 110.0601 C6H8NO+ 1 110.06 0.73 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 51.0229 5472103.5 75 + 52.0183 3922344.2 54 + 53.0385 2095358.6 29 + 54.0338 30453846 422 + 55.0542 3506891.8 48 + 63.023 4990382 69 + 65.0386 71955752 999 + 67.0053 3121208.2 43 + 67.0291 2460489.5 34 + 68.0131 4230865.5 58 + 75.0227 2503124 34 + 78.034 8196563 113 + 90.0337 3181732 44 + 92.0495 12651881 175 + 96.0441 6799876.5 94 + 110.0352 1822292.9 25 + 110.0601 15220130 211 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001551.txt b/Eawag/MSBNK-Eawag-EQ10001551.txt new file mode 100644 index 00000000000..d8d06084e2d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001551.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10001551 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-337 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.410 min +MS$FOCUSED_ION: BASE_PEAK 310.1308 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.1309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0009000000-8e2fe7abc43aea64c22d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 310.1309 C16H16N5O2- 1 310.1309 -0.19 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 310.1309 23173192 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001552.txt b/Eawag/MSBNK-Eawag-EQ10001552.txt new file mode 100644 index 00000000000..bec220581e7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001552.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10001552 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.410 min +MS$FOCUSED_ION: BASE_PEAK 310.1308 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.1309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0009000000-905d4f83868956de7812 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 225.0657 C11H7N5O- 1 225.0656 0.28 + 226.0733 C11H8N5O- 1 226.0734 -0.8 + 310.1308 C16H16N5O2- 1 310.1309 -0.39 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 225.0657 23938.6 1 + 226.0733 427007 21 + 310.1308 20299448 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001553.txt b/Eawag/MSBNK-Eawag-EQ10001553.txt new file mode 100644 index 00000000000..5aebf864771 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001553.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10001553 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.410 min +MS$FOCUSED_ION: BASE_PEAK 310.1308 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.1309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0249000000-d965dd9928125edb48d6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0458 C7H5N2- 1 117.0458 -0.52 + 183.0671 C10H7N4- 1 183.0676 -2.65 + 224.0575 C11H6N5O- 1 224.0578 -1.37 + 225.0656 C11H7N5O- 1 225.0656 -0.06 + 226.0733 C11H8N5O- 1 226.0734 -0.59 + 280.1208 C15H14N5O- 1 280.1204 1.53 + 310.1309 C16H16N5O2- 1 310.1309 -0.19 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 117.0458 2870696.8 297 + 183.0671 63515.7 6 + 224.0575 91485.1 9 + 225.0656 489596.5 50 + 226.0733 3823201.5 395 + 280.1208 55051.3 5 + 310.1309 9647519 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001554.txt b/Eawag/MSBNK-Eawag-EQ10001554.txt new file mode 100644 index 00000000000..4293755fc25 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001554.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10001554 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.410 min +MS$FOCUSED_ION: BASE_PEAK 310.1308 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.1309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-016r-0951000000-76af40cc47e771b2a9e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0067 C3N2- 1 64.0067 -0.28 + 65.0145 C3HN2- 1 65.0145 -0.23 + 65.9986 C3NO- 1 65.9985 0.37 + 82.0409 C3H4N3- 1 82.0411 -1.65 + 117.0458 C7H5N2- 1 117.0458 -0.52 + 118.0493 C2H6N4O2- 1 118.0496 -2.44 + 126.0307 C4H4N3O2- 1 126.0309 -1.31 + 183.0678 C10H7N4- 1 183.0676 0.85 + 198.0672 C11H8N3O- 1 198.0673 -0.28 + 224.0577 C11H6N5O- 1 224.0578 -0.28 + 225.0655 C11H7N5O- 1 225.0656 -0.4 + 226.0733 C11H8N5O- 1 226.0734 -0.66 + 310.1308 C16H16N5O2- 1 310.1309 -0.58 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 64.0067 65336.9 8 + 65.0145 90685.5 12 + 65.9986 38298 5 + 82.0409 50148.5 6 + 117.0458 7394190 999 + 118.0493 45582.8 6 + 126.0307 27928.5 3 + 183.0678 412200.8 55 + 198.0672 67707.8 9 + 224.0577 627104.4 84 + 225.0655 537280.4 72 + 226.0733 3712641 501 + 310.1308 1377980.9 186 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001555.txt b/Eawag/MSBNK-Eawag-EQ10001555.txt new file mode 100644 index 00000000000..7057dfc8372 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001555.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10001555 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.410 min +MS$FOCUSED_ION: BASE_PEAK 310.1308 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.1309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0910000000-c7a933a4873a51f55d96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0067 C3N2- 1 64.0067 0.08 + 65.0144 C3HN2- 1 65.0145 -1.87 + 65.9986 C3NO- 1 65.9985 0.49 + 82.041 C3H4N3- 1 82.0411 -0.35 + 108.0203 C4H2N3O- 1 108.0203 0.13 + 117.0458 C7H5N2- 1 117.0458 -0.39 + 118.0493 C2H6N4O2- 1 118.0496 -2.7 + 183.0673 C10H7N4- 1 183.0676 -1.74 + 198.0673 C11H8N3O- 1 198.0673 0.19 + 224.0578 C11H6N5O- 1 224.0578 0.2 + 225.0654 C11H7N5O- 1 225.0656 -1.08 + 226.0733 C11H8N5O- 1 226.0734 -0.53 + 310.1301 C16H16N5O2- 1 310.1309 -2.85 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 64.0067 73687.3 8 + 65.0144 116222.3 13 + 65.9986 90637.9 10 + 82.041 90467.5 10 + 108.0203 48343.5 5 + 117.0458 8735140 999 + 118.0493 62006.4 7 + 183.0673 434727.7 49 + 198.0673 62987.4 7 + 224.0578 858428.4 98 + 225.0654 148176.8 16 + 226.0733 1059408.2 121 + 310.1301 73513.3 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001556.txt b/Eawag/MSBNK-Eawag-EQ10001556.txt new file mode 100644 index 00000000000..471ff4ed5ec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001556.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10001556 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.410 min +MS$FOCUSED_ION: BASE_PEAK 310.1308 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.1309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-6ed650f8981cc62ca6f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0067 C3N2- 1 64.0067 -0.4 + 65.0144 C3HN2- 1 65.0145 -1.17 + 65.9985 C3NO- 1 65.9985 -1.02 + 67.0302 C3H3N2- 1 67.0302 0.45 + 82.0409 C3H4N3- 1 82.0411 -1.74 + 107.0365 C4H3N4- 1 107.0363 1.43 + 108.0204 C4H2N3O- 1 108.0203 0.49 + 117.0458 C7H5N2- 1 117.0458 -0.46 + 126.0309 C4H4N3O2- 1 126.0309 -0.22 + 142.0406 C8H4N3- 1 142.0411 -3.06 + 183.0679 C10H7N4- 1 183.0676 1.35 + 224.0578 C11H6N5O- 1 224.0578 -0.07 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 64.0067 100291.4 12 + 65.0144 166255.6 20 + 65.9985 152557.4 18 + 67.0302 28164.3 3 + 82.0409 54176.2 6 + 107.0365 47073.9 5 + 108.0204 33416.2 4 + 117.0458 8097397 999 + 126.0309 33886.1 4 + 142.0406 81738.1 10 + 183.0679 211685.1 26 + 224.0578 600914.8 74 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001557.txt b/Eawag/MSBNK-Eawag-EQ10001557.txt new file mode 100644 index 00000000000..dc590092a64 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001557.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10001557 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.410 min +MS$FOCUSED_ION: BASE_PEAK 310.1308 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.1309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-2900000000-5b927256238fcb9b72da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.54 + 64.0068 C3N2- 1 64.0067 0.91 + 65.0145 C3HN2- 1 65.0145 0.01 + 65.9985 C3NO- 1 65.9985 -0.9 + 66.0096 C2N3- 1 66.0098 -2.1 + 90.0347 C6H4N- 1 90.0349 -2.31 + 92.0253 C4H2N3- 1 92.0254 -1.72 + 107.0365 C4H3N4- 1 107.0363 1.22 + 117.0458 C7H5N2- 1 117.0458 -0.46 + 142.0408 C8H4N3- 1 142.0411 -2.2 + 224.0575 C11H6N5O- 1 224.0578 -1.1 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 50.0036 43326.2 11 + 64.0068 191690.8 51 + 65.0145 278215.8 75 + 65.9985 298222.2 80 + 66.0096 78289 21 + 90.0347 46734.4 12 + 92.0253 48503.7 13 + 107.0365 22150.9 6 + 117.0458 3687411.5 999 + 142.0408 113320.1 30 + 224.0575 67623.2 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001558.txt b/Eawag/MSBNK-Eawag-EQ10001558.txt new file mode 100644 index 00000000000..36d116f97dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001558.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10001558 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.410 min +MS$FOCUSED_ION: BASE_PEAK 310.1308 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.1309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-8900000000-c1dd91033d725d43a933 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.39 + 64.0067 C3N2- 1 64.0067 -0.04 + 64.0194 C4H2N- 1 64.0193 2.54 + 65.0144 C3HN2- 1 65.0145 -1.75 + 65.9985 C3NO- 1 65.9985 -0.55 + 66.0095 C2N3- 1 66.0098 -3.72 + 66.0349 C4H4N- 1 66.0349 0.13 + 67.0302 C3H3N2- 1 67.0302 0.9 + 90.0349 C6H4N- 1 90.0349 0.15 + 117.0458 C7H5N2- 1 117.0458 -0.26 + 142.0412 C8H4N3- 1 142.0411 0.91 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 50.0036 117492.9 101 + 64.0067 210779.5 182 + 64.0194 68346.6 59 + 65.0144 272775.5 235 + 65.9985 310263.4 268 + 66.0095 111171.6 96 + 66.0349 26733.2 23 + 67.0302 21984.6 19 + 90.0349 92185.6 79 + 117.0458 1155570.4 999 + 142.0412 78016.5 67 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001559.txt b/Eawag/MSBNK-Eawag-EQ10001559.txt new file mode 100644 index 00000000000..ec6676d1362 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001559.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10001559 +RECORD_TITLE: BI409306; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100015 +CH$NAME: BI409306 +CH$NAME: Osoresnontrine +CH$NAME: 1-(oxan-4-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N5O2 +CH$EXACT_MASS: 311.138224784 +CH$SMILES: O=C1NC(CC2=NC=CC=C2)=NC2=C1C=NN2C1CCOCC1 +CH$IUPAC: InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22) +CH$LINK: PUBCHEM CID:135908617 +CH$LINK: INCHIKEY BZTIJCSHNVZMES-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.410 min +MS$FOCUSED_ION: BASE_PEAK 310.1308 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.1309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-4ffd0cfdf4fdc3696e72 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.31 + 64.0067 C3N2- 1 64.0067 -0.28 + 64.0191 C4H2N- 1 64.0193 -2.35 + 65.0144 C3HN2- 1 65.0145 -1.4 + 65.9985 C3NO- 1 65.9985 -1.02 + 66.0096 C2N3- 1 66.0098 -2.45 + 66.0349 C4H4N- 1 66.0349 -0.22 + 90.0349 C6H4N- 1 90.0349 -0.19 + 117.0458 C7H5N2- 1 117.0458 -0.33 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 50.0036 146069.5 447 + 64.0067 217872 667 + 64.0191 128123 392 + 65.0144 248448.7 761 + 65.9985 325927.6 999 + 66.0096 127712.9 391 + 66.0349 23477.2 71 + 90.0349 52570.9 161 + 117.0458 220242.6 675 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001601.txt b/Eawag/MSBNK-Eawag-EQ10001601.txt new file mode 100644 index 00000000000..fbfc02d7d51 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001601.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10001601 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-484 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.942 min +MS$FOCUSED_ION: BASE_PEAK 454.1902 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0000900000-a7183b245642f99af072 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.112 C6H14N+ 1 100.1121 -0.49 + 131.0602 C8H7N2+ 2 131.0604 -1.44 + 180.0117 C8H6NO2S+ 1 180.0114 1.8 + 337.1322 C21H15N5+ 3 337.1322 -0.04 + 436.1822 C23H26N5O2S+ 1 436.1802 4.68 + 454.1907 C23H28N5O3S+ 1 454.1907 -0.19 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 100.112 5357896.5 12 + 131.0602 1007301.5 2 + 180.0117 944294.4 2 + 337.1322 3353017.5 7 + 436.1822 3743102 8 + 454.1907 430550976 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001602.txt b/Eawag/MSBNK-Eawag-EQ10001602.txt new file mode 100644 index 00000000000..f6515572d48 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001602.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10001602 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.942 min +MS$FOCUSED_ION: BASE_PEAK 454.1902 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f89-0900200000-cf93e0122fabbf9ebd72 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0494 C6H6N+ 1 92.0495 -0.93 + 98.0961 C6H12N+ 1 98.0964 -2.87 + 100.112 C6H14N+ 1 100.1121 -0.8 + 105.0447 C6H5N2+ 1 105.0447 0.2 + 116.0494 C8H6N+ 1 116.0495 -0.31 + 126.0915 C7H12NO+ 1 126.0913 1.54 + 131.0602 C8H7N2+ 2 131.0604 -0.97 + 132.0444 C8H6NO+ 1 132.0444 0.36 + 134.06 C8H8NO+ 2 134.06 -0.08 + 144.0555 C8H6N3+ 2 144.0556 -0.85 + 146.0713 C8H8N3+ 3 146.0713 0.13 + 148.087 C8H10N3+ 3 148.0869 0.57 + 164.0166 C8H6NOS+ 1 164.0165 0.65 + 180.0113 C8H6NO2S+ 1 180.0114 -0.66 + 181.0147 C9HN4O+ 1 181.0145 1.21 + 275.1865 C15H23N4O+ 1 275.1866 -0.34 + 337.1323 C21H15N5+ 3 337.1322 0.23 + 436.1792 C23H26N5O2S+ 1 436.1802 -2.32 + 454.1907 C23H28N5O3S+ 1 454.1907 0.02 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 92.0494 592848.8 5 + 98.0961 1641435 16 + 100.112 46925480 474 + 105.0447 876292.8 8 + 116.0494 4048224.8 40 + 126.0915 4028354.2 40 + 131.0602 25685156 259 + 132.0444 8634533 87 + 134.06 14155233 142 + 144.0555 13628750 137 + 146.0713 3022773 30 + 148.087 1909293.8 19 + 164.0166 3808993.5 38 + 180.0113 98899448 999 + 181.0147 2300413.8 23 + 275.1865 15537271 156 + 337.1323 9517524 96 + 436.1792 2014525.8 20 + 454.1907 64252216 649 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001603.txt b/Eawag/MSBNK-Eawag-EQ10001603.txt new file mode 100644 index 00000000000..3a122fb4780 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001603.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10001603 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.942 min +MS$FOCUSED_ION: BASE_PEAK 454.1902 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-f41ab039c183a5cf5295 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.18 + 56.0494 C3H6N+ 1 56.0495 -0.54 + 83.0856 C6H11+ 1 83.0855 0.33 + 92.0495 C6H6N+ 1 92.0495 0.06 + 98.0967 C6H12N+ 2 98.0964 2.49 + 100.112 C6H14N+ 1 100.1121 -0.49 + 101.1155 CH15N3O2+ 1 101.1159 -3.54 + 105.0448 C6H5N2+ 1 105.0447 1.15 + 106.0653 C7H8N+ 1 106.0651 1.27 + 116.0495 C8H6N+ 1 116.0495 -0.05 + 120.0445 C7H6NO+ 1 120.0444 0.65 + 126.0913 C7H12NO+ 1 126.0913 -0.1 + 131.0603 C8H7N2+ 2 131.0604 -0.39 + 132.0444 C8H6NO+ 2 132.0444 0.01 + 134.06 C8H8NO+ 2 134.06 -0.08 + 135.0636 C3H9N3O3+ 1 135.0638 -2.15 + 144.0556 C8H6N3+ 2 144.0556 -0.43 + 146.0715 C8H8N3+ 2 146.0713 1.28 + 148.0872 C8H10N3+ 2 148.0869 1.91 + 164.0164 C8H6NOS+ 1 164.0165 -0.19 + 180.0113 C8H6NO2S+ 1 180.0114 -0.24 + 181.0141 C9HN4O+ 1 181.0145 -2.33 + 210.0325 C8H8N3O2S+ 1 210.0332 -3.06 + 275.1868 C15H23N4O+ 2 275.1866 0.65 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 55.0542 951993.9 13 + 56.0494 740179.2 10 + 83.0856 1086958.2 15 + 92.0495 3674281.2 52 + 98.0967 2733094.2 38 + 100.112 41020704 581 + 101.1155 1333216.2 18 + 105.0448 1847714.4 26 + 106.0653 2187593.2 31 + 116.0495 20001406 283 + 120.0445 1650491.6 23 + 126.0913 3626239.5 51 + 131.0603 26092996 370 + 132.0444 24798112 351 + 134.06 70444648 999 + 135.0636 1996107.4 28 + 144.0556 63469524 900 + 146.0715 3670601 52 + 148.0872 4343999.5 61 + 164.0164 3587640 50 + 180.0113 52806400 748 + 181.0141 854686.9 12 + 210.0325 771825.9 10 + 275.1868 6647969 94 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001604.txt b/Eawag/MSBNK-Eawag-EQ10001604.txt new file mode 100644 index 00000000000..b3dd83af7f0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001604.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10001604 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.942 min +MS$FOCUSED_ION: BASE_PEAK 454.1902 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001l-0900000000-308496d4c82385b20128 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.05 + 56.0494 C3H6N+ 1 56.0495 -1.9 + 65.0386 C5H5+ 1 65.0386 1.02 + 83.0854 C6H11+ 1 83.0855 -1.96 + 89.0386 C7H5+ 1 89.0386 0.18 + 92.0495 C6H6N+ 1 92.0495 -0.1 + 98.0967 C6H12N+ 2 98.0964 2.49 + 100.112 C6H14N+ 1 100.1121 -0.72 + 104.0492 C7H6N+ 1 104.0495 -2.19 + 105.0447 C6H5N2+ 1 105.0447 -0.16 + 106.0649 C7H8N+ 1 106.0651 -2.18 + 116.0494 C8H6N+ 1 116.0495 -0.57 + 120.0442 C7H6NO+ 1 120.0444 -1.64 + 126.0912 C7H12NO+ 1 126.0913 -1.31 + 131.0603 C8H7N2+ 2 131.0604 -0.62 + 132.0443 C8H6NO+ 2 132.0444 -0.45 + 133.0512 H11N3O3S+ 2 133.0516 -2.42 + 134.06 C8H8NO+ 2 134.06 -0.54 + 135.0632 C3H9N3O3+ 1 135.0638 -4.75 + 144.0555 C8H6N3+ 2 144.0556 -0.75 + 146.0711 C8H8N3+ 2 146.0713 -1.02 + 148.0871 C8H10N3+ 2 148.0869 0.99 + 164.016 C8H6NOS+ 1 164.0165 -3.07 + 180.0112 C8H6NO2S+ 1 180.0114 -0.74 + 275.1865 C15H23N4O+ 1 275.1866 -0.68 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 55.0541 2442140 25 + 56.0494 901044.6 9 + 65.0386 1007844.9 10 + 83.0854 1108678.1 11 + 89.0386 1613617.8 16 + 92.0495 4852721 50 + 98.0967 2281736.2 23 + 100.112 31323292 327 + 104.0492 1803874.2 18 + 105.0447 2647590 27 + 106.0649 3505109 36 + 116.0494 38557044 403 + 120.0442 1916534 20 + 126.0912 1573252.1 16 + 131.0603 22974408 240 + 132.0443 18785802 196 + 133.0512 741551.4 7 + 134.06 95525336 999 + 135.0632 1750721.8 18 + 144.0555 81276216 849 + 146.0711 2148998 22 + 148.0871 4184893.2 43 + 164.016 2048095 21 + 180.0112 6993864.5 73 + 275.1865 630584.4 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001605.txt b/Eawag/MSBNK-Eawag-EQ10001605.txt new file mode 100644 index 00000000000..40622102428 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001605.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10001605 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.942 min +MS$FOCUSED_ION: BASE_PEAK 454.1902 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001l-0900000000-62be00aa5fdc1ca57476 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.65 + 56.0494 C3H6N+ 1 56.0495 -1.08 + 65.0386 C5H5+ 1 65.0386 -0.27 + 83.0854 C6H11+ 1 83.0855 -1.04 + 89.0385 C7H5+ 1 89.0386 -0.5 + 92.0496 C6H6N+ 1 92.0495 1.22 + 98.0962 C6H12N+ 1 98.0964 -2.79 + 100.112 C6H14N+ 1 100.1121 -0.26 + 104.0495 C7H6N+ 1 104.0495 0.31 + 105.0448 C6H5N2+ 1 105.0447 0.42 + 106.065 C7H8N+ 1 106.0651 -0.89 + 116.0495 C8H6N+ 1 116.0495 -0.18 + 117.053 C3H7N3O2+ 1 117.0533 -2.75 + 120.0446 C7H6NO+ 1 120.0444 1.54 + 131.0604 C8H7N2+ 2 131.0604 -0.04 + 132.0443 C8H6NO+ 2 132.0444 -0.45 + 133.052 H11N3O3S+ 2 133.0516 3.54 + 134.06 C8H8NO+ 2 134.06 -0.08 + 135.0636 C3H9N3O3+ 1 135.0638 -1.58 + 136.0216 C7H6NS+ 1 136.0215 0.54 + 144.0556 C8H6N3+ 2 144.0556 -0.32 + 146.0712 C8H8N3+ 3 146.0713 -0.18 + 148.0873 C8H10N3+ 2 148.0869 2.22 + 164.0161 C8H6NOS+ 1 164.0165 -2.05 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 55.0543 3580576.8 35 + 56.0494 1585638.1 15 + 65.0386 1652612.2 16 + 83.0854 769972.5 7 + 89.0385 11970419 117 + 92.0496 6323931 62 + 98.0962 1517657.5 14 + 100.112 26087276 256 + 104.0495 7177842 70 + 105.0448 4908602 48 + 106.065 3118786.5 30 + 116.0495 60402904 594 + 117.053 1298098.9 12 + 120.0446 2235225.2 22 + 131.0604 20147168 198 + 132.0443 14407978 141 + 133.052 1182994.4 11 + 134.06 101418720 999 + 135.0636 2402362.8 23 + 136.0216 697694.8 6 + 144.0556 87000064 856 + 146.0712 1913486.6 18 + 148.0873 2085691.1 20 + 164.0161 685987.4 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001606.txt b/Eawag/MSBNK-Eawag-EQ10001606.txt new file mode 100644 index 00000000000..d69bb756455 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001606.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10001606 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.942 min +MS$FOCUSED_ION: BASE_PEAK 454.1902 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lu-1900000000-3f881b6ca4242ff6f626 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -1.36 + 56.0495 C3H6N+ 1 56.0495 -0.2 + 63.023 C5H3+ 1 63.0229 1.83 + 65.0386 C5H5+ 1 65.0386 -0.03 + 78.0337 C5H4N+ 1 78.0338 -1.59 + 89.0385 C7H5+ 1 89.0386 -0.67 + 90.0341 C6H4N+ 1 90.0338 2.63 + 92.0495 C6H6N+ 1 92.0495 0.23 + 96.0444 C5H6NO+ 1 96.0444 0.3 + 100.112 C6H14N+ 1 100.1121 -0.49 + 104.0494 C7H6N+ 1 104.0495 -0.57 + 105.0447 C6H5N2+ 1 105.0447 -0.16 + 106.0649 C7H8N+ 1 106.0651 -1.9 + 116.0494 C8H6N+ 1 116.0495 -0.51 + 117.0531 C3H7N3O2+ 1 117.0533 -1.84 + 120.0441 C7H6NO+ 1 120.0444 -2.21 + 131.0603 C8H7N2+ 2 131.0604 -0.62 + 132.0443 C8H6NO+ 2 132.0444 -0.91 + 133.0516 H11N3O3S+ 2 133.0516 0.1 + 134.06 C8H8NO+ 2 134.06 -0.43 + 135.0632 C3H9N3O3+ 1 135.0638 -4.97 + 136.0215 C7H6NS+ 1 136.0215 -0.36 + 144.0555 C8H6N3+ 2 144.0556 -0.64 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 55.0542 4323070.5 54 + 56.0495 2254988.8 28 + 63.023 1276350.4 16 + 65.0386 1968588.4 24 + 78.0337 892360.5 11 + 89.0385 43265160 543 + 90.0341 764015.6 9 + 92.0495 5103030 64 + 96.0444 1083941.6 13 + 100.112 15938624 200 + 104.0494 15431311 193 + 105.0447 6392735.5 80 + 106.0649 1980311 24 + 116.0494 79595304 999 + 117.0531 1969593.4 24 + 120.0441 1472718.2 18 + 131.0603 11439404 143 + 132.0443 8458948 106 + 133.0516 936094.3 11 + 134.06 78338272 983 + 135.0632 1936827.6 24 + 136.0215 993966.1 12 + 144.0555 72731432 912 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001607.txt b/Eawag/MSBNK-Eawag-EQ10001607.txt new file mode 100644 index 00000000000..ff86717ca83 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001607.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10001607 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.942 min +MS$FOCUSED_ION: BASE_PEAK 454.1902 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9600000000-bce0533df4a31ea421b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.32 + 53.0385 C4H5+ 1 53.0386 -1.4 + 55.0542 C4H7+ 1 55.0542 -0.39 + 56.0495 C3H6N+ 1 56.0495 -0.2 + 62.0152 C5H2+ 1 62.0151 1.73 + 63.0229 C5H3+ 1 63.0229 -0.59 + 65.0386 C5H5+ 1 65.0386 -0.27 + 77.0383 C6H5+ 1 77.0386 -3.68 + 78.0337 C5H4N+ 1 78.0338 -1.69 + 89.0385 C7H5+ 1 89.0386 -0.67 + 90.0338 C6H4N+ 1 90.0338 -0.34 + 92.0491 C6H6N+ 1 92.0495 -3.83 + 95.0487 C6H7O+ 1 95.0491 -4.24 + 96.0445 C5H6NO+ 1 96.0444 0.85 + 100.1121 C6H14N+ 1 100.1121 -0.19 + 104.0494 C7H6N+ 1 104.0495 -0.72 + 105.0448 C6H5N2+ 1 105.0447 0.78 + 106.0646 C7H8N+ 1 106.0651 -4.63 + 115.0417 C8H5N+ 1 115.0417 0.27 + 116.0494 C8H6N+ 1 116.0495 -0.51 + 132.0445 C8H6NO+ 1 132.0444 1.05 + 134.0599 C8H8NO+ 2 134.06 -0.77 + 144.0555 C8H6N3+ 2 144.0556 -0.64 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 51.023 696693.4 4 + 53.0385 859375.2 5 + 55.0542 3673435.5 23 + 56.0495 1520397.8 9 + 62.0152 661510.6 4 + 63.0229 16928402 109 + 65.0386 3695415 23 + 77.0383 2597537.8 16 + 78.0337 3076965 19 + 89.0385 154127600 999 + 90.0338 5904294.5 38 + 92.0491 2839293.2 18 + 95.0487 2206681.8 14 + 96.0445 3397009.8 22 + 100.1121 5445993 35 + 104.0494 16987990 110 + 105.0448 6202390 40 + 106.0646 806057.3 5 + 115.0417 617708.6 4 + 116.0494 60996132 395 + 132.0445 1018414.5 6 + 134.0599 30147958 195 + 144.0555 23802504 154 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001608.txt b/Eawag/MSBNK-Eawag-EQ10001608.txt new file mode 100644 index 00000000000..126e6ca13b9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001608.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10001608 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.942 min +MS$FOCUSED_ION: BASE_PEAK 454.1902 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9100000000-e615c1a18e6f04f301c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.32 + 51.0228 C4H3+ 1 51.0229 -2.26 + 53.0386 C4H5+ 1 53.0386 -0.18 + 55.0542 C4H7+ 1 55.0542 0.31 + 56.0496 C3H6N+ 1 56.0495 2.25 + 62.0151 C5H2+ 1 62.0151 0.31 + 63.0229 C5H3+ 1 63.0229 -0.23 + 64.018 C4H2N+ 1 64.0182 -2.68 + 65.0385 C5H5+ 1 65.0386 -0.97 + 66.0338 C4H4N+ 1 66.0338 -1.08 + 75.023 C6H3+ 1 75.0229 0.69 + 76.0182 C5H2N+ 1 76.0182 0.27 + 77.0386 C6H5+ 1 77.0386 0.19 + 78.0337 C5H4N+ 1 78.0338 -1.88 + 89.0385 C7H5+ 1 89.0386 -0.33 + 90.0339 C6H4N+ 1 90.0338 0.42 + 95.0492 C6H7O+ 1 95.0491 0.34 + 96.0441 C5H6NO+ 1 96.0444 -3.2 + 100.1121 C6H14N+ 1 100.1121 0.04 + 104.0495 C7H6N+ 1 104.0495 0.09 + 105.0444 C6H5N2+ 1 105.0447 -2.92 + 115.0417 C8H5N+ 1 115.0417 0.8 + 116.0494 C8H6N+ 1 116.0495 -0.57 + 134.0601 C8H8NO+ 1 134.06 0.26 + 144.0557 C8H6N3+ 3 144.0556 0.31 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 50.0151 749622.3 5 + 51.0228 3329067.8 22 + 53.0386 800354.5 5 + 55.0542 2012719 13 + 56.0496 1156128.8 7 + 62.0151 2866974.8 19 + 63.0229 61202852 410 + 64.018 2130240.8 14 + 65.0385 4593720.5 30 + 66.0338 1104509.6 7 + 75.023 916203 6 + 76.0182 782256.9 5 + 77.0386 3573950.5 23 + 78.0337 5143313 34 + 89.0385 148830896 999 + 90.0339 7926408.5 53 + 95.0492 2061452.4 13 + 96.0441 3044661.5 20 + 100.1121 691136.4 4 + 104.0495 7116496.5 47 + 105.0444 3098961.8 20 + 115.0417 1782160.5 11 + 116.0494 17273392 115 + 134.0601 5484363.5 36 + 144.0557 4685201.5 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001609.txt b/Eawag/MSBNK-Eawag-EQ10001609.txt new file mode 100644 index 00000000000..85d733f8f05 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001609.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10001609 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.942 min +MS$FOCUSED_ION: BASE_PEAK 454.1902 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dr-9000000000-95d44fa83a01db85443b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.54 + 51.0228 C4H3+ 1 51.0229 -1.67 + 56.0494 C3H6N+ 1 56.0495 -2.17 + 62.015 C5H2+ 1 62.0151 -1.53 + 63.0229 C5H3+ 1 63.0229 -0.59 + 64.0182 C4H2N+ 1 64.0182 0.78 + 65.0385 C5H5+ 1 65.0386 -1.67 + 66.034 C4H4N+ 1 66.0338 2.85 + 75.0227 C6H3+ 1 75.0229 -3.58 + 76.0183 C5H2N+ 1 76.0182 1.48 + 77.0388 C6H5+ 1 77.0386 2.56 + 78.0338 C5H4N+ 1 78.0338 -0.51 + 88.0184 C6H2N+ 1 88.0182 2.43 + 88.0307 C7H4+ 1 88.0308 -1.15 + 89.0385 C7H5+ 1 89.0386 -0.5 + 90.0338 C6H4N+ 1 90.0338 -0.34 + 95.0491 C6H7O+ 1 95.0491 0.02 + 96.0444 C5H6NO+ 1 96.0444 -0.18 + 104.0493 C7H6N+ 1 104.0495 -1.31 + 105.0447 C6H5N2+ 1 105.0447 0.13 + 115.0416 C8H5N+ 1 115.0417 -0.26 + 116.0496 C8H6N+ 1 116.0495 0.94 + 134.06 C8H8NO+ 2 134.06 -0.43 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 50.015 1295374.4 14 + 51.0228 3904012 44 + 56.0494 433628.7 4 + 62.015 8819637 101 + 63.0229 87021424 999 + 64.0182 3222948.5 36 + 65.0385 2672884.5 30 + 66.034 619278.1 7 + 75.0227 888880.1 10 + 76.0183 849981.8 9 + 77.0388 2096060.5 24 + 78.0338 3061604.2 35 + 88.0184 811661.1 9 + 88.0307 778576.5 8 + 89.0385 64773672 743 + 90.0338 4635506.5 53 + 95.0491 2235927.5 25 + 96.0444 2046669.5 23 + 104.0493 1374504.2 15 + 105.0447 1200109 13 + 115.0416 1466653.6 16 + 116.0496 2380803.2 27 + 134.06 830194.5 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001651.txt b/Eawag/MSBNK-Eawag-EQ10001651.txt new file mode 100644 index 00000000000..43656f6e8fc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001651.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10001651 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.931 min +MS$FOCUSED_ION: BASE_PEAK 452.1758 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0000900000-3a25cbaa50ca7dfa0620 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0125 C8H6NO2S- 1 180.0125 0.19 + 452.1762 C23H26N5O3S- 1 452.1762 -0.02 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 180.0125 2817058.8 8 + 452.1762 315619072 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001652.txt b/Eawag/MSBNK-Eawag-EQ10001652.txt new file mode 100644 index 00000000000..90830a2e219 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001652.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10001652 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.931 min +MS$FOCUSED_ION: BASE_PEAK 452.1758 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ue9-0900800000-c0d26365a7800cb6af23 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.03 C5H3N2- 1 91.0302 -1.97 + 116.0505 C8H6N- 2 116.0506 -0.95 + 132.0453 C8H6NO- 2 132.0455 -1.05 + 180.0123 C8H6NO2S- 1 180.0125 -0.82 + 181.0155 C9HN4O- 1 181.0156 -0.22 + 452.176 C23H26N5O3S- 1 452.1762 -0.49 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 91.03 4701158.5 53 + 116.0505 8245213 93 + 132.0453 6354144 71 + 180.0123 80286368 908 + 181.0155 2296437.2 25 + 452.176 88294016 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001653.txt b/Eawag/MSBNK-Eawag-EQ10001653.txt new file mode 100644 index 00000000000..e3d45f81baf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001653.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10001653 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.931 min +MS$FOCUSED_ION: BASE_PEAK 452.1758 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lr-1900000000-4dc339079225a9823c81 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9623 O2S- 1 63.9624 -2.17 + 91.0301 C5H3N2- 1 91.0302 -0.88 + 115.0426 C8H5N- 2 115.0427 -0.96 + 116.0505 C8H6N- 1 116.0506 -0.49 + 117.0542 C3H7N3O2- 1 117.0544 -1.9 + 130.0535 C8H6N2- 2 130.0536 -1.01 + 131.0379 C8H5NO- 1 131.0377 1.61 + 132.0454 C8H6NO- 2 132.0455 -0.59 + 180.0123 C8H6NO2S- 1 180.0125 -0.82 + 181.0153 C9HN4O- 1 181.0156 -1.32 + 195.0234 C8H7N2O2S- 2 195.0234 0.26 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 63.9623 1120389.4 19 + 91.0301 23026502 397 + 115.0426 3898937.2 67 + 116.0505 47177268 814 + 117.0542 1617726.5 27 + 130.0535 1801868.9 31 + 131.0379 2792566.2 48 + 132.0454 28202684 486 + 180.0123 57893808 999 + 181.0153 2129765.2 36 + 195.0234 1074771.8 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001654.txt b/Eawag/MSBNK-Eawag-EQ10001654.txt new file mode 100644 index 00000000000..eb682404f44 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001654.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10001654 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.931 min +MS$FOCUSED_ION: BASE_PEAK 452.1758 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-2900000000-b5ad5d134d889ae68e1a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.02 + 64.9703 HO2S- 1 64.9703 0.32 + 90.0349 C6H4N- 1 90.0349 -0.78 + 91.0301 C5H3N2- 1 91.0302 -1.05 + 115.0427 C8H5N- 2 115.0427 -0.69 + 116.0505 C8H6N- 2 116.0506 -0.69 + 117.0541 C3H7N3O2- 1 117.0544 -2.16 + 130.0534 C8H6N2- 2 130.0536 -1.6 + 131.0376 C8H5NO- 2 131.0377 -0.37 + 132.0454 C8H6NO- 2 132.0455 -0.71 + 169.0767 C3H13N4O2S- 2 169.0765 1.35 + 180.0123 C8H6NO2S- 1 180.0125 -0.91 + 181.0153 C9HN4O- 1 181.0156 -1.32 + 195.0229 C8H7N2O2S- 2 195.0234 -2.25 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 63.9624 2027042.1 25 + 64.9703 451997.9 5 + 90.0349 554696.1 6 + 91.0301 38130888 471 + 115.0427 16147306 199 + 116.0505 80847208 999 + 117.0541 2284748.5 28 + 130.0534 6200852.5 76 + 131.0376 5754307 71 + 132.0454 32106022 396 + 169.0767 558942 6 + 180.0123 13286011 164 + 181.0153 400057.2 4 + 195.0229 391560.2 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001655.txt b/Eawag/MSBNK-Eawag-EQ10001655.txt new file mode 100644 index 00000000000..1939e227370 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001655.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10001655 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.931 min +MS$FOCUSED_ION: BASE_PEAK 452.1758 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-3900000000-444f1ae55a666a4ad2fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.45 + 63.9624 O2S- 1 63.9624 -0.02 + 64.9702 HO2S- 1 64.9703 -1.09 + 90.0347 C6H4N- 1 90.0349 -2.73 + 91.0301 C5H3N2- 1 91.0302 -0.96 + 115.0426 C8H5N- 2 115.0427 -0.89 + 116.0505 C8H6N- 1 116.0506 -0.55 + 117.0542 C3H7N3O2- 1 117.0544 -1.38 + 118.0297 C7H4NO- 1 118.0298 -0.99 + 130.0537 C8H6N2- 2 130.0536 0.52 + 131.0376 C8H5NO- 2 131.0377 -0.6 + 132.0454 C8H6NO- 2 132.0455 -0.94 + 180.0119 C8H6NO2S- 2 180.0125 -3.03 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 50.0036 485113.8 7 + 63.9624 2900521.2 47 + 64.9702 613895.6 9 + 90.0347 640361.7 10 + 91.0301 35338208 573 + 115.0426 21180432 343 + 116.0505 61529676 999 + 117.0542 2043716.8 33 + 118.0297 677804.8 11 + 130.0537 5377407.5 87 + 131.0376 6611772 107 + 132.0454 17988182 292 + 180.0119 1870660.8 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001656.txt b/Eawag/MSBNK-Eawag-EQ10001656.txt new file mode 100644 index 00000000000..ff261af5674 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001656.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10001656 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.931 min +MS$FOCUSED_ION: BASE_PEAK 452.1758 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-3900000000-dc63e87f2a792e1b62dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.62 + 63.9623 O2S- 1 63.9624 -2.05 + 64.0192 C4H2N- 1 64.0193 -0.44 + 64.9702 HO2S- 1 64.9703 -0.5 + 90.0347 C6H4N- 1 90.0349 -2.73 + 91.0301 C5H3N2- 1 91.0302 -1.13 + 104.0505 C7H6N- 1 104.0506 -0.38 + 114.0349 C8H4N- 1 114.0349 -0.09 + 115.0426 C8H5N- 2 115.0427 -1.02 + 116.0505 C8H6N- 2 116.0506 -0.69 + 117.0539 C3H7N3O2- 1 117.0544 -3.85 + 118.0301 C7H4NO- 1 118.0298 2.44 + 130.0534 C8H6N2- 2 130.0536 -1.95 + 131.0376 C8H5NO- 2 131.0377 -0.25 + 132.0454 C8H6NO- 2 132.0455 -0.48 + 146.025 C8H4NO2- 1 146.0248 1.46 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 50.0036 1067733.8 22 + 63.9623 2765627.5 59 + 64.0192 780441.8 16 + 64.9702 868895.7 18 + 90.0347 889841.5 19 + 91.0301 30384446 653 + 104.0505 464862.1 10 + 114.0349 1052053 22 + 115.0426 23742672 511 + 116.0505 46416360 999 + 117.0539 1107607.4 23 + 118.0301 436899.8 9 + 130.0534 2941576.8 63 + 131.0376 6479799 139 + 132.0454 10446024 224 + 146.025 343451.7 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001657.txt b/Eawag/MSBNK-Eawag-EQ10001657.txt new file mode 100644 index 00000000000..c72ee80f0b2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001657.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10001657 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.931 min +MS$FOCUSED_ION: BASE_PEAK 452.1758 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-6900000000-6ea60174e1f574286fd1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -1.15 + 63.9624 O2S- 1 63.9624 -1.39 + 64.0191 C4H2N- 1 64.0193 -1.99 + 64.9704 HO2S- 1 64.9703 1.84 + 90.0353 C6H4N- 2 90.0349 4.47 + 91.0301 C5H3N2- 1 91.0302 -0.96 + 104.0504 C7H6N- 1 104.0506 -1.62 + 114.0348 C8H4N- 2 114.0349 -1.1 + 115.0427 C8H5N- 2 115.0427 -0.69 + 116.0505 C8H6N- 1 116.0506 -0.23 + 118.0302 C7H4NO- 1 118.0298 2.89 + 130.054 C8H6N2- 2 130.0536 2.63 + 131.0374 C8H5NO- 2 131.0377 -2.12 + 132.0454 C8H6NO- 2 132.0455 -0.82 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 50.0036 2038821.2 94 + 63.9624 2694616.5 124 + 64.0191 2135833.2 98 + 64.9704 762488.9 35 + 90.0353 704158.9 32 + 91.0301 21646272 999 + 104.0504 649584.4 29 + 114.0348 6543317 301 + 115.0427 12655995 584 + 116.0505 16033621 739 + 118.0302 438002.2 20 + 130.054 416201.8 19 + 131.0374 3515086.5 162 + 132.0454 2391748.2 110 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001658.txt b/Eawag/MSBNK-Eawag-EQ10001658.txt new file mode 100644 index 00000000000..bffea5e852f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001658.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10001658 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.931 min +MS$FOCUSED_ION: BASE_PEAK 452.1758 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dl-9700000000-d5794c696c5ced8b6a5a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -1.53 + 63.9624 O2S- 1 63.9624 -0.38 + 64.0192 C4H2N- 1 64.0193 -0.92 + 64.9704 HO2S- 1 64.9703 2.55 + 91.0301 C5H3N2- 1 91.0302 -0.55 + 114.0348 C8H4N- 2 114.0349 -1.03 + 115.0427 C8H5N- 2 115.0427 -0.82 + 116.0505 C8H6N- 1 116.0506 -0.23 + 131.038 C8H5NO- 1 131.0377 2.31 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 50.0035 3633928.5 281 + 63.9624 3425406.8 265 + 64.0192 3741264 289 + 64.9704 692507.8 53 + 91.0301 12888333 999 + 114.0348 12181245 944 + 115.0427 3651634.8 283 + 116.0505 3608632.8 279 + 131.038 1151278.9 89 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001659.txt b/Eawag/MSBNK-Eawag-EQ10001659.txt new file mode 100644 index 00000000000..697004f4580 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001659.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10001659 +RECORD_TITLE: BI-6902; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100016 +CH$NAME: BI-6902 +CH$NAME: N-[(2S)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m0/s1 +CH$LINK: PUBCHEM CID:171349549 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-NRFANRHFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.931 min +MS$FOCUSED_ION: BASE_PEAK 452.1758 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9600000000-8a6c519cc0f1b1138b47 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -1 + 63.9624 O2S- 1 63.9624 -1.16 + 64.0192 C4H2N- 1 64.0193 -1.51 + 64.9702 HO2S- 1 64.9703 -0.97 + 91.03 C5H3N2- 1 91.0302 -2.05 + 114.0348 C8H4N- 1 114.0349 -0.7 + 115.0427 C8H5N- 1 115.0427 -0.09 + 116.0509 C8H6N- 2 116.0506 2.67 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 50.0036 2005447.2 220 + 63.9624 3345138.2 368 + 64.0192 4033595.2 443 + 64.9702 408422.4 44 + 91.03 4599799 506 + 114.0348 9077895 999 + 115.0427 561399.4 61 + 116.0509 633292.4 69 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001701.txt b/Eawag/MSBNK-Eawag-EQ10001701.txt new file mode 100644 index 00000000000..d8d0756ffd4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001701.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10001701 +RECORD_TITLE: BI-0153; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100017 +CH$NAME: BI-0153 +CH$NAME: 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H22N8O2 +CH$EXACT_MASS: 430.186571944 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)C1(CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C22H22N8O2/c1-29(2)18(31)13-30-12-16(11-26-30)19-27-20(28-32-19)22(7-8-22)17-5-3-14(4-6-17)15-9-24-21(23)25-10-15/h3-6,9-12H,7-8,13H2,1-2H3,(H2,23,24,25) +CH$LINK: PUBCHEM CID:56849304 +CH$LINK: INCHIKEY VAAPYECJHQQRAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.583 min +MS$FOCUSED_ION: BASE_PEAK 431.1934 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1938 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0000900000-f9790fe3c297133b75f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0766 C8H10N3O2+ 1 180.0768 -0.62 + 210.103 C13H12N3+ 2 210.1026 2.15 + 431.1938 C22H23N8O2+ 1 431.1938 -0.17 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 180.0766 9198668 33 + 210.103 1485274.9 5 + 431.1938 275625056 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001702.txt b/Eawag/MSBNK-Eawag-EQ10001702.txt new file mode 100644 index 00000000000..87b5f7c1fee --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001702.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10001702 +RECORD_TITLE: BI-0153; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100017 +CH$NAME: BI-0153 +CH$NAME: 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H22N8O2 +CH$EXACT_MASS: 430.186571944 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)C1(CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C22H22N8O2/c1-29(2)18(31)13-30-12-16(11-26-30)19-27-20(28-32-19)22(7-8-22)17-5-3-14(4-6-17)15-9-24-21(23)25-10-15/h3-6,9-12H,7-8,13H2,1-2H3,(H2,23,24,25) +CH$LINK: PUBCHEM CID:56849304 +CH$LINK: INCHIKEY VAAPYECJHQQRAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.583 min +MS$FOCUSED_ION: BASE_PEAK 431.1934 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1938 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0910300000-c871ca6a5fa4dd0eb822 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0399 C3H4N3+ 1 82.04 -1.09 + 86.06 C4H8NO+ 1 86.06 -0.93 + 125.0704 C6H9N2O+ 1 125.0709 -4.23 + 153.0656 C7H9N2O2+ 1 153.0659 -1.57 + 168.0808 C12H10N+ 1 168.0808 0.01 + 180.0767 C8H10N3O2+ 1 180.0768 -0.45 + 183.0917 C12H11N2+ 1 183.0917 0.14 + 210.1025 C13H12N3+ 1 210.1026 -0.17 + 211.1052 C6H11N8O+ 1 211.105 0.61 + 358.1418 C19H16N7O+ 2 358.1411 1.88 + 431.1938 C22H23N8O2+ 1 431.1938 -0.03 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 82.0399 2620999.8 18 + 86.06 5161015.5 36 + 125.0704 531678.6 3 + 153.0656 1125991 7 + 168.0808 4822212.5 33 + 180.0767 142835040 999 + 183.0917 5447119 38 + 210.1025 30214072 211 + 211.1052 929786.9 6 + 358.1418 983054.6 6 + 431.1938 58261388 407 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001703.txt b/Eawag/MSBNK-Eawag-EQ10001703.txt new file mode 100644 index 00000000000..0f035d9f29e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001703.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10001703 +RECORD_TITLE: BI-0153; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100017 +CH$NAME: BI-0153 +CH$NAME: 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H22N8O2 +CH$EXACT_MASS: 430.186571944 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)C1(CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C22H22N8O2/c1-29(2)18(31)13-30-12-16(11-26-30)19-27-20(28-32-19)22(7-8-22)17-5-3-14(4-6-17)15-9-24-21(23)25-10-15/h3-6,9-12H,7-8,13H2,1-2H3,(H2,23,24,25) +CH$LINK: PUBCHEM CID:56849304 +CH$LINK: INCHIKEY VAAPYECJHQQRAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.583 min +MS$FOCUSED_ION: BASE_PEAK 431.1934 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1938 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-3910000000-a5f57e2fbcac3a24ec14 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.85 + 82.0288 C4H4NO+ 1 82.0287 0.25 + 82.0399 C3H4N3+ 1 82.04 -1.18 + 86.06 C4H8NO+ 1 86.06 -0.57 + 125.071 C6H9N2O+ 1 125.0709 0.4 + 141.0699 C11H9+ 1 141.0699 0 + 153.0661 C7H9N2O2+ 1 153.0659 1.82 + 156.0804 C11H10N+ 1 156.0808 -2.42 + 166.0649 C12H8N+ 1 166.0651 -1.31 + 167.0726 C12H9N+ 1 167.073 -2.38 + 168.0807 C12H10N+ 1 168.0808 -0.26 + 180.0767 C8H10N3O2+ 1 180.0768 -0.45 + 183.0919 C12H11N2+ 1 183.0917 1.14 + 184.0756 C12H10NO+ 1 184.0757 -0.48 + 184.0941 C5H10N7O+ 1 184.0941 -0.46 + 193.0762 C13H9N2+ 1 193.076 1.06 + 209.0941 C13H11N3+ 1 209.0947 -2.88 + 210.1026 C13H12N3+ 1 210.1026 -0.1 + 211.1058 C6H11N8O+ 2 211.105 3.57 + 222.1025 C14H12N3+ 1 222.1026 -0.37 + 252.1248 C14H14N5+ 2 252.1244 1.81 + 253.1076 C14H13N4O+ 2 253.1084 -3.23 + 358.1407 C19H16N7O+ 2 358.1411 -1.1 + 431.1923 C22H23N8O2+ 1 431.1938 -3.5 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 58.0651 8218204 83 + 82.0288 719763.9 7 + 82.0399 5172060 52 + 86.06 40513000 411 + 125.071 2222253.8 22 + 141.0699 3986646.2 40 + 153.0661 3375480.2 34 + 156.0804 1054195.2 10 + 166.0649 4308911.5 43 + 167.0726 1399618.8 14 + 168.0807 12404975 126 + 180.0767 98351568 999 + 183.0919 13562261 137 + 184.0756 1703496.6 17 + 184.0941 538675.4 5 + 193.0762 2346929.2 23 + 209.0941 752903.9 7 + 210.1026 20653930 209 + 211.1058 975565.2 9 + 222.1025 568431.4 5 + 252.1248 464494.3 4 + 253.1076 395540.5 4 + 358.1407 1410944 14 + 431.1923 1291523 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001704.txt b/Eawag/MSBNK-Eawag-EQ10001704.txt new file mode 100644 index 00000000000..97d862a7e96 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001704.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ10001704 +RECORD_TITLE: BI-0153; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100017 +CH$NAME: BI-0153 +CH$NAME: 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H22N8O2 +CH$EXACT_MASS: 430.186571944 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)C1(CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C22H22N8O2/c1-29(2)18(31)13-30-12-16(11-26-30)19-27-20(28-32-19)22(7-8-22)17-5-3-14(4-6-17)15-9-24-21(23)25-10-15/h3-6,9-12H,7-8,13H2,1-2H3,(H2,23,24,25) +CH$LINK: PUBCHEM CID:56849304 +CH$LINK: INCHIKEY VAAPYECJHQQRAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.583 min +MS$FOCUSED_ION: BASE_PEAK 431.1934 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1938 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0019-9810000000-d74294ca531062c65a80 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0292 C2H3N2+ 1 55.0291 2.35 + 58.0651 C3H8N+ 1 58.0651 -0.32 + 80.037 C4H4N2+ 1 80.0369 1.72 + 82.0287 C4H4NO+ 1 82.0287 0.06 + 82.0398 C3H4N3+ 1 82.04 -1.65 + 86.06 C4H8NO+ 1 86.06 -0.49 + 94.0401 C4H4N3+ 1 94.04 1.14 + 95.0238 C4H3N2O+ 1 95.024 -1.53 + 107.0243 C5H3N2O+ 1 107.024 2.66 + 108.0319 C5H4N2O+ 1 108.0318 1.02 + 112.0508 C4H6N3O+ 1 112.0505 2.5 + 115.0543 C9H7+ 1 115.0542 0.25 + 125.071 C6H9N2O+ 1 125.0709 0.34 + 129.07 C10H9+ 1 129.0699 1.19 + 141.0699 C11H9+ 1 141.0699 0.33 + 149.0452 C6H5N4O+ 2 149.0458 -4.15 + 156.0813 C11H10N+ 1 156.0808 3.55 + 166.0651 C12H8N+ 1 166.0651 -0.39 + 167.0729 C12H9N+ 1 167.073 -0.1 + 168.081 C12H10N+ 1 168.0808 1.46 + 180.0767 C8H10N3O2+ 1 180.0768 -0.37 + 182.0846 C12H10N2+ 1 182.0838 3.9 + 183.0921 C12H11N2+ 1 183.0917 2.56 + 184.0759 C12H10NO+ 1 184.0757 0.93 + 192.0681 C13H8N2+ 1 192.0682 -0.62 + 193.076 C13H9N2+ 1 193.076 0.04 + 197.0821 C11H9N4+ 1 197.0822 -0.42 + 208.0875 C13H10N3+ 2 208.0869 2.95 + 209.0943 C13H11N3+ 1 209.0947 -2.23 + 210.1028 C13H12N3+ 1 210.1026 1.06 + 222.1025 C14H12N3+ 1 222.1026 -0.51 + 223.0984 C13H11N4+ 2 223.0978 2.39 + 235.0983 C14H11N4+ 2 235.0978 1.89 + 237.1135 C14H13N4+ 1 237.1135 -0.03 + 250.1089 C14H12N5+ 2 250.1087 0.76 + 253.1092 C14H13N4O+ 2 253.1084 3.04 + 358.1403 C19H16N7O+ 1 358.1411 -2.12 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 55.0292 445595.9 7 + 58.0651 26699962 432 + 80.037 408056.4 6 + 82.0287 2149687.2 34 + 82.0398 3553874.8 57 + 86.06 61603304 999 + 94.0401 889898.3 14 + 95.0238 695179.1 11 + 107.0243 778176.6 12 + 108.0319 362460.8 5 + 112.0508 808017.6 13 + 115.0543 967326.5 15 + 125.071 1599515.8 25 + 129.07 955647.6 15 + 141.0699 11725466 190 + 149.0452 596676 9 + 156.0813 1568280.5 25 + 166.0651 11763720 190 + 167.0729 3915307.2 63 + 168.081 8444267 136 + 180.0767 29130308 472 + 182.0846 581070.1 9 + 183.0921 9199477 149 + 184.0759 3470841.8 56 + 192.0681 663496.2 10 + 193.076 2848225.8 46 + 197.0821 2950690.8 47 + 208.0875 1341711 21 + 209.0943 1278271.4 20 + 210.1028 9339419 151 + 222.1025 1238562.6 20 + 223.0984 1099546.2 17 + 235.0983 1380986.5 22 + 237.1135 2033940.9 32 + 250.1089 1940574.2 31 + 253.1092 907970.9 14 + 358.1403 668122.8 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001705.txt b/Eawag/MSBNK-Eawag-EQ10001705.txt new file mode 100644 index 00000000000..c74d6914122 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001705.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ10001705 +RECORD_TITLE: BI-0153; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100017 +CH$NAME: BI-0153 +CH$NAME: 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H22N8O2 +CH$EXACT_MASS: 430.186571944 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)C1(CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C22H22N8O2/c1-29(2)18(31)13-30-12-16(11-26-30)19-27-20(28-32-19)22(7-8-22)17-5-3-14(4-6-17)15-9-24-21(23)25-10-15/h3-6,9-12H,7-8,13H2,1-2H3,(H2,23,24,25) +CH$LINK: PUBCHEM CID:56849304 +CH$LINK: INCHIKEY VAAPYECJHQQRAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.583 min +MS$FOCUSED_ION: BASE_PEAK 431.1934 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1938 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ap0-9710000000-0ec28b8280ab55d4dd85 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0292 C2H3N2+ 1 55.0291 1.86 + 58.0651 C3H8N+ 1 58.0651 -0.12 + 80.0133 C4H2NO+ 1 80.0131 2.36 + 80.0369 C4H4N2+ 1 80.0369 0 + 82.0287 C4H4NO+ 1 82.0287 -0.87 + 82.0397 C3H4N3+ 1 82.04 -3.23 + 86.06 C4H8NO+ 1 86.06 -0.31 + 94.0401 C4H4N3+ 1 94.04 0.97 + 95.0238 C4H3N2O+ 1 95.024 -2.33 + 107.0237 C5H3N2O+ 1 107.024 -2.69 + 108.032 C5H4N2O+ 1 108.0318 1.52 + 112.0507 C4H6N3O+ 1 112.0505 1.41 + 115.0542 C9H7+ 1 115.0542 -0.35 + 125.0705 C6H9N2O+ 1 125.0709 -3.62 + 129.0698 C10H9+ 1 129.0699 -0.23 + 139.0546 C11H7+ 1 139.0542 2.39 + 140.0489 C10H6N+ 1 140.0495 -4.13 + 141.0698 C11H9+ 1 141.0699 -0.32 + 149.0458 C6H5N4O+ 1 149.0458 0.05 + 154.0655 C11H8N+ 1 154.0651 2.57 + 156.0811 C11H10N+ 1 156.0808 2.18 + 166.0652 C12H8N+ 1 166.0651 0.25 + 167.0731 C12H9N+ 1 167.073 1.09 + 168.0811 C12H10N+ 1 168.0808 1.91 + 171.0791 C10H9N3+ 1 171.0791 0.18 + 180.0766 C8H10N3O2+ 1 180.0768 -0.79 + 182.0837 C12H10N2+ 1 182.0838 -1.04 + 183.0925 C12H11N2+ 1 183.0917 4.56 + 192.0678 C13H8N2+ 1 192.0682 -1.89 + 193.0761 C13H9N2+ 1 193.076 0.51 + 196.0875 C12H10N3+ 2 196.0869 2.9 + 197.0824 C11H9N4+ 1 197.0822 1.13 + 208.0867 C13H10N3+ 1 208.0869 -1.01 + 209.0942 C13H11N3+ 1 209.0947 -2.45 + 210.1029 C13H12N3+ 2 210.1026 1.5 + 235.098 C14H11N4+ 2 235.0978 0.85 + 237.1137 C14H13N4+ 2 237.1135 0.81 + 250.1089 C14H12N5+ 2 250.1087 0.76 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 55.0292 375390 10 + 58.0651 37435004 999 + 80.0133 498700.9 13 + 80.0369 1165690.4 31 + 82.0287 1615190.6 43 + 82.0397 2029528.1 54 + 86.06 32367970 863 + 94.0401 459721.2 12 + 95.0238 648195.1 17 + 107.0237 672874.2 17 + 108.032 381526.7 10 + 112.0507 779376.9 20 + 115.0542 3532940.2 94 + 125.0705 784020.6 20 + 129.0698 1248010.1 33 + 139.0546 1385887.2 36 + 140.0489 1620342.6 43 + 141.0698 14323715 382 + 149.0458 805385.9 21 + 154.0655 707113.6 18 + 156.0811 1379628.6 36 + 166.0652 12467413 332 + 167.0731 5043931.5 134 + 168.0811 4700798 125 + 171.0791 606974.2 16 + 180.0766 4549713.5 121 + 182.0837 1097927.9 29 + 183.0925 2425839.5 64 + 192.0678 1740095.1 46 + 193.0761 1810457 48 + 196.0875 830115.9 22 + 197.0824 4716768 125 + 208.0867 1493126.1 39 + 209.0942 1351273.2 36 + 210.1029 6540082.5 174 + 235.098 1030686.2 27 + 237.1137 2357788.2 62 + 250.1089 2293195.2 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001706.txt b/Eawag/MSBNK-Eawag-EQ10001706.txt new file mode 100644 index 00000000000..2260e5feff0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001706.txt @@ -0,0 +1,134 @@ +ACCESSION: MSBNK-Eawag-EQ10001706 +RECORD_TITLE: BI-0153; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100017 +CH$NAME: BI-0153 +CH$NAME: 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H22N8O2 +CH$EXACT_MASS: 430.186571944 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)C1(CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C22H22N8O2/c1-29(2)18(31)13-30-12-16(11-26-30)19-27-20(28-32-19)22(7-8-22)17-5-3-14(4-6-17)15-9-24-21(23)25-10-15/h3-6,9-12H,7-8,13H2,1-2H3,(H2,23,24,25) +CH$LINK: PUBCHEM CID:56849304 +CH$LINK: INCHIKEY VAAPYECJHQQRAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.583 min +MS$FOCUSED_ION: BASE_PEAK 431.1934 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1938 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9810000000-89e1a429d88712a88991 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0181 C3H2N+ 1 52.0182 -1.95 + 54.0337 C3H4N+ 1 54.0338 -3.23 + 55.029 C2H3N2+ 1 55.0291 -0.91 + 58.0651 C3H8N+ 1 58.0651 -0.06 + 79.029 C4H3N2+ 1 79.0291 -1.39 + 80.0132 C4H2NO+ 1 80.0131 1.7 + 80.0368 C4H4N2+ 1 80.0369 -0.76 + 81.0448 C4H5N2+ 1 81.0447 0.8 + 82.0287 C4H4NO+ 1 82.0287 -0.12 + 82.0398 C3H4N3+ 1 82.04 -2.02 + 86.06 C4H8NO+ 1 86.06 -0.04 + 94.0401 C4H4N3+ 1 94.04 1.7 + 95.0241 C4H3N2O+ 1 95.024 1.52 + 107.0238 C5H3N2O+ 1 107.024 -1.54 + 112.0506 C4H6N3O+ 1 112.0505 0.39 + 115.0542 C9H7+ 1 115.0542 -0.08 + 128.0498 C9H6N+ 1 128.0495 2.41 + 129.0698 C10H9+ 1 129.0699 -0.93 + 139.0543 C11H7+ 1 139.0542 0.86 + 140.0495 C10H6N+ 1 140.0495 0.01 + 141.0699 C11H9+ 1 141.0699 0.33 + 152.0626 C12H8+ 1 152.0621 3.36 + 153.0576 C11H7N+ 1 153.0573 1.88 + 154.0653 C11H8N+ 1 154.0651 1.38 + 166.0652 C12H8N+ 1 166.0651 0.62 + 167.0731 C12H9N+ 1 167.073 0.63 + 170.0713 C10H8N3+ 1 170.0713 0.25 + 171.0795 C10H9N3+ 1 171.0791 2.5 + 179.0606 C12H7N2+ 1 179.0604 1.11 + 180.0551 C11H6N3+ 1 180.0556 -2.85 + 182.0844 C12H10N2+ 1 182.0838 2.98 + 183.0915 C12H11N2+ 1 183.0917 -1.11 + 184.0763 C12H10NO+ 1 184.0757 3.17 + 192.0683 C13H8N2+ 1 192.0682 0.34 + 193.0768 C13H9N2+ 1 193.076 4.07 + 196.0867 C12H10N3+ 1 196.0869 -1.23 + 197.082 C11H9N4+ 1 197.0822 -0.96 + 206.0711 C13H8N3+ 1 206.0713 -0.67 + 208.0871 C13H10N3+ 1 208.0869 0.61 + 209.0943 C13H11N3+ 1 209.0947 -2.15 + 210.1035 C13H12N3+ 2 210.1026 4.55 + 222.1033 C14H12N3+ 2 222.1026 3.34 + 223.0975 C13H11N4+ 1 223.0978 -1.58 + 235.0969 C14H11N4+ 1 235.0978 -4.01 + 237.1128 C14H13N4+ 1 237.1135 -2.92 + 250.1086 C14H12N5+ 1 250.1087 -0.4 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 52.0181 396077.7 9 + 54.0337 483239 11 + 55.029 527632.6 12 + 58.0651 43136504 999 + 79.029 556848.6 12 + 80.0132 682960.9 15 + 80.0368 1014424.7 23 + 81.0448 485018.2 11 + 82.0287 1047133.1 24 + 82.0398 1253247.4 29 + 86.06 13014862 301 + 94.0401 617380.7 14 + 95.0241 600728.8 13 + 107.0238 699108.1 16 + 112.0506 606146.9 14 + 115.0542 9127492 211 + 128.0498 1074639.5 24 + 129.0698 1437491.1 33 + 139.0543 3424735.2 79 + 140.0495 3484340.2 80 + 141.0699 11013479 255 + 152.0626 447114 10 + 153.0576 665049.4 15 + 154.0653 1148152 26 + 166.0652 9171595 212 + 167.0731 4225802.5 97 + 170.0713 978099 22 + 171.0795 1108215.9 25 + 179.0606 692027.8 16 + 180.0551 524390.6 12 + 182.0844 582058.8 13 + 183.0915 1289782.1 29 + 184.0763 1251071.1 28 + 192.0683 1819841.6 42 + 193.0768 889473.8 20 + 196.0867 1115007.6 25 + 197.082 3915993.8 90 + 206.0711 788649.3 18 + 208.0871 1188236.2 27 + 209.0943 969403.9 22 + 210.1035 4452032.5 103 + 222.1033 1381126 31 + 223.0975 1793909.6 41 + 235.0969 509074.4 11 + 237.1128 1099592.1 25 + 250.1086 1273307.6 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001707.txt b/Eawag/MSBNK-Eawag-EQ10001707.txt new file mode 100644 index 00000000000..495f6467659 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001707.txt @@ -0,0 +1,136 @@ +ACCESSION: MSBNK-Eawag-EQ10001707 +RECORD_TITLE: BI-0153; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100017 +CH$NAME: BI-0153 +CH$NAME: 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H22N8O2 +CH$EXACT_MASS: 430.186571944 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)C1(CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C22H22N8O2/c1-29(2)18(31)13-30-12-16(11-26-30)19-27-20(28-32-19)22(7-8-22)17-5-3-14(4-6-17)15-9-24-21(23)25-10-15/h3-6,9-12H,7-8,13H2,1-2H3,(H2,23,24,25) +CH$LINK: PUBCHEM CID:56849304 +CH$LINK: INCHIKEY VAAPYECJHQQRAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.583 min +MS$FOCUSED_ION: BASE_PEAK 431.1934 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1938 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0aor-6900000000-72f34707235b1aacbfe0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 0.98 + 53.0022 C3HO+ 1 53.0022 0.2 + 54.0339 C3H4N+ 1 54.0338 2.2 + 55.0291 C2H3N2+ 1 55.0291 1.24 + 56.0495 C3H6N+ 1 56.0495 -0.13 + 58.0651 C3H8N+ 1 58.0651 -0.26 + 67.0291 C3H3N2+ 1 67.0291 0.18 + 79.0291 C4H3N2+ 1 79.0291 0.73 + 80.0131 C4H2NO+ 1 80.0131 -0.21 + 80.037 C4H4N2+ 1 80.0369 1.53 + 82.0288 C4H4NO+ 1 82.0287 0.9 + 86.0601 C4H8NO+ 1 86.06 1.11 + 89.0386 C7H5+ 1 89.0386 -0.16 + 91.0543 C7H7+ 1 91.0542 0.67 + 95.0239 C4H3N2O+ 1 95.024 -0.57 + 102.0463 C8H6+ 1 102.0464 -1.39 + 115.0542 C9H7+ 1 115.0542 0.05 + 116.0493 C8H6N+ 1 116.0495 -1.16 + 127.0544 C10H7+ 1 127.0542 1.13 + 128.0496 C9H6N+ 1 128.0495 0.98 + 128.0623 C10H8+ 1 128.0621 1.91 + 129.0694 C10H9+ 1 129.0699 -3.42 + 139.0543 C11H7+ 1 139.0542 0.2 + 140.0494 C10H6N+ 1 140.0495 -0.75 + 140.0619 C11H8+ 1 140.0621 -1.42 + 141.0698 C11H9+ 1 141.0699 -0.54 + 143.0603 C9H7N2+ 1 143.0604 -0.57 + 145.0649 C10H9O+ 1 145.0648 0.54 + 152.0621 C12H8+ 1 152.0621 0.05 + 153.0443 C10H5N2+ 1 153.0447 -2.79 + 153.0578 C11H7N+ 1 153.0573 2.97 + 154.0646 C11H8N+ 1 154.0651 -3.67 + 155.0603 C10H7N2+ 1 155.0604 -0.76 + 166.0655 C12H8N+ 1 166.0651 2.18 + 167.0729 C12H9N+ 1 167.073 -0.47 + 171.0791 C10H9N3+ 1 171.0791 0.09 + 179.0611 C12H7N2+ 1 179.0604 4.1 + 180.0554 C11H6N3+ 1 180.0556 -1.07 + 191.06 C13H7N2+ 1 191.0604 -1.83 + 192.068 C13H8N2+ 1 192.0682 -1.09 + 193.0764 C13H9N2+ 1 193.076 1.93 + 196.0869 C12H10N3+ 1 196.0869 -0.14 + 197.0825 C11H9N4+ 1 197.0822 1.52 + 206.0713 C13H8N3+ 1 206.0713 0.07 + 209.0949 C13H11N3+ 1 209.0947 0.76 + 210.1029 C13H12N3+ 2 210.1026 1.79 + 223.0979 C13H11N4+ 1 223.0978 0.41 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 52.0182 1310408.8 34 + 53.0022 968376 25 + 54.0339 552971.6 14 + 55.0291 1013140.1 27 + 56.0495 600321.6 16 + 58.0651 37434888 999 + 67.0291 407284.1 10 + 79.0291 876642.2 23 + 80.0131 1415577.5 37 + 80.037 447296.8 11 + 82.0288 389612.4 10 + 86.0601 1518565.4 40 + 89.0386 408088.5 10 + 91.0543 1338216.6 35 + 95.0239 839246.4 22 + 102.0463 793685.4 21 + 115.0542 19149044 511 + 116.0493 1035226.8 27 + 127.0544 1039514.2 27 + 128.0496 3151415 84 + 128.0623 1806137.9 48 + 129.0694 685109.4 18 + 139.0543 6096027.5 162 + 140.0494 7113545.5 189 + 140.0619 747048.5 19 + 141.0698 5063975.5 135 + 143.0603 762350.4 20 + 145.0649 493415 13 + 152.0621 815889.3 21 + 153.0443 1305429.2 34 + 153.0578 501964.7 13 + 154.0646 1870017.5 49 + 155.0603 1111013 29 + 166.0655 4800020 128 + 167.0729 2658476.5 70 + 171.0791 751810.7 20 + 179.0611 1240281.6 33 + 180.0554 859912.9 22 + 191.06 556963.2 14 + 192.068 1021487.1 27 + 193.0764 649296.8 17 + 196.0869 991824.9 26 + 197.0825 1574580 42 + 206.0713 848611.6 22 + 209.0949 521568.4 13 + 210.1029 1162012.2 31 + 223.0979 553554.8 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001708.txt b/Eawag/MSBNK-Eawag-EQ10001708.txt new file mode 100644 index 00000000000..b8c1fc5efaf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001708.txt @@ -0,0 +1,142 @@ +ACCESSION: MSBNK-Eawag-EQ10001708 +RECORD_TITLE: BI-0153; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100017 +CH$NAME: BI-0153 +CH$NAME: 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H22N8O2 +CH$EXACT_MASS: 430.186571944 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)C1(CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C22H22N8O2/c1-29(2)18(31)13-30-12-16(11-26-30)19-27-20(28-32-19)22(7-8-22)17-5-3-14(4-6-17)15-9-24-21(23)25-10-15/h3-6,9-12H,7-8,13H2,1-2H3,(H2,23,24,25) +CH$LINK: PUBCHEM CID:56849304 +CH$LINK: INCHIKEY VAAPYECJHQQRAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.583 min +MS$FOCUSED_ION: BASE_PEAK 431.1934 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1938 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0aor-6900000000-7c2329553d373c6d9e36 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.62 + 52.0182 C3H2N+ 1 52.0182 0.1 + 53.0021 C3HO+ 1 53.0022 -1.38 + 53.0133 C2HN2+ 1 53.0134 -2.37 + 54.034 C3H4N+ 1 54.0338 2.41 + 55.0291 C2H3N2+ 1 55.0291 0.06 + 56.0494 C3H6N+ 1 56.0495 -1.76 + 58.0651 C3H8N+ 1 58.0651 -0.78 + 63.023 C5H3+ 1 63.0229 1.53 + 65.0385 C5H5+ 1 65.0386 -0.73 + 67.0294 C3H3N2+ 1 67.0291 4.39 + 75.0229 C6H3+ 1 75.0229 -0.73 + 77.0386 C6H5+ 1 77.0386 0.39 + 79.029 C4H3N2+ 1 79.0291 -1.39 + 80.0132 C4H2NO+ 1 80.0131 0.93 + 89.0385 C7H5+ 1 89.0386 -0.33 + 91.0543 C7H7+ 1 91.0542 0.42 + 95.049 C6H7O+ 1 95.0491 -1.59 + 101.0383 C8H5+ 1 101.0386 -2.41 + 102.0466 C8H6+ 1 102.0464 1.97 + 103.0541 C8H7+ 1 103.0542 -1.36 + 113.0384 C9H5+ 1 113.0386 -1.53 + 114.0463 C9H6+ 1 114.0464 -0.5 + 115.0542 C9H7+ 1 115.0542 -0.61 + 116.0494 C8H6N+ 1 116.0495 -0.9 + 116.0582 C4H8N2O2+ 1 116.058 1.46 + 119.0489 C8H7O+ 1 119.0491 -1.63 + 125.0382 C10H5+ 1 125.0386 -2.78 + 126.0465 C10H6+ 1 126.0464 0.77 + 128.0493 C9H6N+ 1 128.0495 -1.17 + 128.062 C10H8+ 1 128.0621 -0.59 + 129.0449 C8H5N2+ 1 129.0447 1.59 + 138.0464 C11H6+ 1 138.0464 -0.14 + 139.0542 C11H7+ 1 139.0542 -0.35 + 140.0494 C10H6N+ 1 140.0495 -0.53 + 140.0615 C11H8+ 1 140.0621 -3.93 + 141.07 C11H9+ 1 141.0699 1.19 + 145.065 C10H9O+ 1 145.0648 1.27 + 152.0491 C11H6N+ 1 152.0495 -2.64 + 152.0625 C12H8+ 1 152.0621 2.76 + 153.0441 C10H5N2+ 1 153.0447 -4.39 + 153.0576 C11H7N+ 1 153.0573 1.98 + 154.0651 C11H8N+ 1 154.0651 0.1 + 155.0605 C10H7N2+ 1 155.0604 0.72 + 164.0498 C12H6N+ 1 164.0495 1.99 + 166.0657 C12H8N+ 1 166.0651 3.19 + 167.0736 C12H9N+ 1 167.073 3.74 + 179.0605 C12H7N2+ 1 179.0604 0.52 + 181.0768 C12H9N2+ 1 181.076 4.41 + 192.0685 C13H8N2+ 1 192.0682 1.37 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 51.0229 500802.1 19 + 52.0182 2554916 100 + 53.0021 1820984 71 + 53.0133 424079.3 16 + 54.034 419778.5 16 + 55.0291 915170.4 35 + 56.0494 738114.7 28 + 58.0651 25498612 999 + 63.023 1448775.8 56 + 65.0385 1834479 71 + 67.0294 302048.2 11 + 75.0229 1296504.8 50 + 77.0386 1707724.1 66 + 79.029 1094432 42 + 80.0132 889670.1 34 + 89.0385 4169338 163 + 91.0543 2051058.1 80 + 95.049 1339379.9 52 + 101.0383 829600.3 32 + 102.0466 1830659.1 71 + 103.0541 812644.2 31 + 113.0384 2110730.5 82 + 114.0463 649135.8 25 + 115.0542 21333350 835 + 116.0494 1573447.1 61 + 116.0582 511806.4 20 + 119.0489 626454.8 24 + 125.0382 583526.8 22 + 126.0465 1177103.8 46 + 128.0493 2930821.8 114 + 128.062 2570936.5 100 + 129.0449 968366.1 37 + 138.0464 487558.7 19 + 139.0542 7784518 304 + 140.0494 7475150 292 + 140.0615 694975.6 27 + 141.07 1189871.4 46 + 145.065 915404.3 35 + 152.0491 839420.9 32 + 152.0625 1492548.9 58 + 153.0441 1025248.4 40 + 153.0576 759823.6 29 + 154.0651 1613885.4 63 + 155.0605 1190964.4 46 + 164.0498 2083262.2 81 + 166.0657 2523583.5 98 + 167.0736 741350.5 29 + 179.0605 1318186.4 51 + 181.0768 414245.6 16 + 192.0685 377973.9 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001709.txt b/Eawag/MSBNK-Eawag-EQ10001709.txt new file mode 100644 index 00000000000..6504dd92af4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001709.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Eawag-EQ10001709 +RECORD_TITLE: BI-0153; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100017 +CH$NAME: BI-0153 +CH$NAME: 2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H22N8O2 +CH$EXACT_MASS: 430.186571944 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)C1(CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C22H22N8O2/c1-29(2)18(31)13-30-12-16(11-26-30)19-27-20(28-32-19)22(7-8-22)17-5-3-14(4-6-17)15-9-24-21(23)25-10-15/h3-6,9-12H,7-8,13H2,1-2H3,(H2,23,24,25) +CH$LINK: PUBCHEM CID:56849304 +CH$LINK: INCHIKEY VAAPYECJHQQRAS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.583 min +MS$FOCUSED_ION: BASE_PEAK 431.1934 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1938 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0670-8900000000-452c8889c681c89cefba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.25 + 52.0182 C3H2N+ 1 52.0182 -0.27 + 53.0022 C3HO+ 1 53.0022 0.49 + 53.0135 C2HN2+ 1 53.0134 0.94 + 54.0338 C3H4N+ 1 54.0338 -0.27 + 55.029 C2H3N2+ 1 55.0291 -1.39 + 56.0494 C3H6N+ 1 56.0495 -1.83 + 58.0651 C3H8N+ 1 58.0651 0.07 + 63.0229 C5H3+ 1 63.0229 -0.17 + 65.0386 C5H5+ 1 65.0386 -0.38 + 75.0231 C6H3+ 1 75.0229 1.81 + 77.0385 C6H5+ 1 77.0386 -1.1 + 89.0386 C7H5+ 1 89.0386 0.1 + 91.0544 C7H7+ 1 91.0542 1.51 + 95.0491 C6H7O+ 1 95.0491 0.02 + 99.0232 C8H3+ 1 99.0229 2.36 + 101.0385 C8H5+ 1 101.0386 -1.05 + 102.0465 C8H6+ 1 102.0464 0.85 + 105.0448 C6H5N2+ 1 105.0447 0.35 + 113.0388 C9H5+ 1 113.0386 1.64 + 114.034 C8H4N+ 1 114.0338 1.67 + 114.0467 C9H6+ 1 114.0464 2.71 + 115.0542 C9H7+ 1 115.0542 0.05 + 116.0494 C8H6N+ 1 116.0495 -0.97 + 119.0494 C8H7O+ 1 119.0491 2.16 + 125.0383 C10H5+ 1 125.0386 -2.23 + 126.0461 C10H6+ 1 126.0464 -2.62 + 127.0544 C10H7+ 1 127.0542 1.13 + 128.0494 C9H6N+ 1 128.0495 -0.57 + 128.062 C10H8+ 1 128.0621 -0.24 + 129.0451 C8H5N2+ 1 129.0447 2.77 + 139.0542 C11H7+ 1 139.0542 -0.46 + 140.0496 C10H6N+ 1 140.0495 0.78 + 145.065 C10H9O+ 1 145.0648 1.17 + 150.0465 C12H6+ 1 150.0464 0.63 + 152.0624 C12H8+ 1 152.0621 2.06 + 153.0442 C10H5N2+ 1 153.0447 -3.29 + 154.0654 C11H8N+ 1 154.0651 1.98 + 155.0604 C10H7N2+ 1 155.0604 0.23 + 164.0492 C12H6N+ 1 164.0495 -1.45 + 166.0657 C12H8N+ 1 166.0651 3.37 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 51.023 1423824.9 98 + 52.0182 3153767 217 + 53.0022 2688722 185 + 53.0135 355546.7 24 + 54.0338 435921.7 30 + 55.029 417371.5 28 + 56.0494 356278 24 + 58.0651 14057818 970 + 63.0229 4035475 278 + 65.0386 3230649 223 + 75.0231 3249944.8 224 + 77.0385 1685319.1 116 + 89.0386 7381124.5 509 + 91.0544 1727187 119 + 95.0491 2018087.4 139 + 99.0232 803418.4 55 + 101.0385 551752.1 38 + 102.0465 2413185.2 166 + 105.0448 495547.7 34 + 113.0388 3195028.5 220 + 114.034 721858.6 49 + 114.0467 645785.1 44 + 115.0542 14463824 999 + 116.0494 1097383 75 + 119.0494 849638.3 58 + 125.0383 733237.5 50 + 126.0461 1702256.4 117 + 127.0544 1434116.2 99 + 128.0494 1645638.8 113 + 128.062 1930774.2 133 + 129.0451 753738.6 52 + 139.0542 5526783.5 381 + 140.0496 3691886.8 254 + 145.065 926413.8 63 + 150.0465 390262.6 26 + 152.0624 842305.7 58 + 153.0442 534703.2 36 + 154.0654 877536.9 60 + 155.0604 1259956.9 87 + 164.0492 1890571.5 130 + 166.0657 666457.8 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001901.txt b/Eawag/MSBNK-Eawag-EQ10001901.txt new file mode 100644 index 00000000000..02afd715c57 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001901.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10001901 +RECORD_TITLE: BI-1942; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100019 +CH$NAME: BI-1942 +CH$NAME: (R)-3-[2,4-dioxo-1-(1,4,6-trimethyl-1H-indol-3-ylmethyl)-1,4-dihydro-2H-pyrido[3,2-d]pyrimidin-3-yl]-pentanoic acid +CH$NAME: (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N4O4 +CH$EXACT_MASS: 434.195405312 +CH$SMILES: CC[C@H](CC(O)=O)N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC(C)=C3)C2=CC=CN=C2C1=O +CH$IUPAC: InChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:46853762 +CH$LINK: INCHIKEY PCJVXTDIDUMIRR-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.063 min +MS$FOCUSED_ION: BASE_PEAK 435.2024 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-c8742dd8405ff0bd0d10 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 172.112 C12H14N+ 1 172.1121 -0.37 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 172.112 445917376 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001902.txt b/Eawag/MSBNK-Eawag-EQ10001902.txt new file mode 100644 index 00000000000..b7944b010a8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001902.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10001902 +RECORD_TITLE: BI-1942; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100019 +CH$NAME: BI-1942 +CH$NAME: (R)-3-[2,4-dioxo-1-(1,4,6-trimethyl-1H-indol-3-ylmethyl)-1,4-dihydro-2H-pyrido[3,2-d]pyrimidin-3-yl]-pentanoic acid +CH$NAME: (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N4O4 +CH$EXACT_MASS: 434.195405312 +CH$SMILES: CC[C@H](CC(O)=O)N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC(C)=C3)C2=CC=CN=C2C1=O +CH$IUPAC: InChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:46853762 +CH$LINK: INCHIKEY PCJVXTDIDUMIRR-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.063 min +MS$FOCUSED_ION: BASE_PEAK 435.2024 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-1bcc875ab143d4f06686 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 172.112 C12H14N+ 1 172.1121 -0.46 + 173.1151 C7H15N3O2+ 1 173.1159 -4.35 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 172.112 444166176 999 + 173.1151 8137999.5 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001903.txt b/Eawag/MSBNK-Eawag-EQ10001903.txt new file mode 100644 index 00000000000..520779b978b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001903.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10001903 +RECORD_TITLE: BI-1942; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100019 +CH$NAME: BI-1942 +CH$NAME: (R)-3-[2,4-dioxo-1-(1,4,6-trimethyl-1H-indol-3-ylmethyl)-1,4-dihydro-2H-pyrido[3,2-d]pyrimidin-3-yl]-pentanoic acid +CH$NAME: (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N4O4 +CH$EXACT_MASS: 434.195405312 +CH$SMILES: CC[C@H](CC(O)=O)N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC(C)=C3)C2=CC=CN=C2C1=O +CH$IUPAC: InChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:46853762 +CH$LINK: INCHIKEY PCJVXTDIDUMIRR-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.063 min +MS$FOCUSED_ION: BASE_PEAK 435.2024 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-3e7f355b8ba18b85baf2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 157.089 C11H11N+ 1 157.0886 2.37 + 172.112 C12H14N+ 1 172.1121 -0.28 + 173.1153 C7H15N3O2+ 1 173.1159 -3.56 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 157.089 2618519.8 6 + 172.112 412131904 999 + 173.1153 7409838 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001904.txt b/Eawag/MSBNK-Eawag-EQ10001904.txt new file mode 100644 index 00000000000..167a93dab10 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001904.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10001904 +RECORD_TITLE: BI-1942; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100019 +CH$NAME: BI-1942 +CH$NAME: (R)-3-[2,4-dioxo-1-(1,4,6-trimethyl-1H-indol-3-ylmethyl)-1,4-dihydro-2H-pyrido[3,2-d]pyrimidin-3-yl]-pentanoic acid +CH$NAME: (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N4O4 +CH$EXACT_MASS: 434.195405312 +CH$SMILES: CC[C@H](CC(O)=O)N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC(C)=C3)C2=CC=CN=C2C1=O +CH$IUPAC: InChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:46853762 +CH$LINK: INCHIKEY PCJVXTDIDUMIRR-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.063 min +MS$FOCUSED_ION: BASE_PEAK 435.2024 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-5b23a646bb2b9b56f96d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.33 + 115.0547 C9H7+ 1 115.0542 4.16 + 116.062 C9H8+ 1 116.0621 -0.14 + 156.0811 C11H10N+ 1 156.0808 1.88 + 157.0885 C11H11N+ 1 157.0886 -0.93 + 170.097 C12H12N+ 1 170.0964 3.45 + 171.1036 C12H13N+ 1 171.1043 -4.04 + 172.112 C12H14N+ 1 172.1121 -0.37 + 173.1154 C7H15N3O2+ 1 173.1159 -2.85 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 91.0542 1917218.6 5 + 115.0547 1250324 3 + 116.062 1621706.6 4 + 156.0811 2592040.2 7 + 157.0885 14446666 40 + 170.097 1018380.2 2 + 171.1036 3984169.2 11 + 172.112 358991680 999 + 173.1154 6028626.5 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001905.txt b/Eawag/MSBNK-Eawag-EQ10001905.txt new file mode 100644 index 00000000000..20b9c47c04d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001905.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10001905 +RECORD_TITLE: BI-1942; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100019 +CH$NAME: BI-1942 +CH$NAME: (R)-3-[2,4-dioxo-1-(1,4,6-trimethyl-1H-indol-3-ylmethyl)-1,4-dihydro-2H-pyrido[3,2-d]pyrimidin-3-yl]-pentanoic acid +CH$NAME: (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N4O4 +CH$EXACT_MASS: 434.195405312 +CH$SMILES: CC[C@H](CC(O)=O)N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC(C)=C3)C2=CC=CN=C2C1=O +CH$IUPAC: InChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:46853762 +CH$LINK: INCHIKEY PCJVXTDIDUMIRR-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.063 min +MS$FOCUSED_ION: BASE_PEAK 435.2024 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-5209e960f78bb2f5e634 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.42 + 115.0541 C9H7+ 1 115.0542 -0.75 + 116.0619 C9H8+ 1 116.0621 -1.52 + 128.062 C10H8+ 1 128.0621 -0.36 + 129.0702 C10H9+ 1 129.0699 2.49 + 142.065 C10H8N+ 1 142.0651 -1.04 + 156.0809 C11H10N+ 1 156.0808 0.52 + 157.0886 C11H11N+ 1 157.0886 0.04 + 158.0921 C6H12N3O2+ 1 158.0924 -1.91 + 170.0965 C12H12N+ 1 170.0964 0.4 + 171.1042 C12H13N+ 1 171.1043 -0.03 + 172.1121 C12H14N+ 1 172.1121 -0.02 + 173.1156 C7H15N3O2+ 1 173.1159 -1.53 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 91.0543 8318942 34 + 115.0541 5451124 22 + 116.0619 6144153 25 + 128.062 2601719.8 10 + 129.0702 3804893 15 + 142.065 2325298.2 9 + 156.0809 10298250 42 + 157.0886 53585516 219 + 158.0921 1294565.1 5 + 170.0965 5244376.5 21 + 171.1042 13312687 54 + 172.1121 243660000 999 + 173.1156 6646875 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001906.txt b/Eawag/MSBNK-Eawag-EQ10001906.txt new file mode 100644 index 00000000000..3e15c812803 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001906.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ10001906 +RECORD_TITLE: BI-1942; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100019 +CH$NAME: BI-1942 +CH$NAME: (R)-3-[2,4-dioxo-1-(1,4,6-trimethyl-1H-indol-3-ylmethyl)-1,4-dihydro-2H-pyrido[3,2-d]pyrimidin-3-yl]-pentanoic acid +CH$NAME: (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N4O4 +CH$EXACT_MASS: 434.195405312 +CH$SMILES: CC[C@H](CC(O)=O)N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC(C)=C3)C2=CC=CN=C2C1=O +CH$IUPAC: InChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:46853762 +CH$LINK: INCHIKEY PCJVXTDIDUMIRR-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.063 min +MS$FOCUSED_ION: BASE_PEAK 435.2024 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05fr-0900000000-5d82fd3cacae5c9ab2c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.2 + 91.0542 C7H7+ 1 91.0542 0.09 + 103.0542 C8H7+ 1 103.0542 -0.1 + 105.07 C8H9+ 1 105.0699 1.31 + 115.0542 C9H7+ 1 115.0542 -0.42 + 116.0621 C9H8+ 1 116.0621 0.06 + 128.0625 C10H8+ 1 128.0621 3.58 + 129.0698 C10H9+ 1 129.0699 -0.7 + 130.0654 C9H8N+ 1 130.0651 2.15 + 131.0728 C9H9N+ 1 131.073 -0.88 + 141.0573 C10H7N+ 1 141.0573 0.35 + 142.0651 C10H8N+ 1 142.0651 -0.39 + 144.0804 C10H10N+ 1 144.0808 -2.58 + 154.065 C11H8N+ 1 154.0651 -0.79 + 155.073 C11H9N+ 1 155.073 0.11 + 156.0807 C11H10N+ 1 156.0808 -0.17 + 157.0886 C11H11N+ 1 157.0886 -0.15 + 158.0917 C6H12N3O2+ 1 158.0924 -4.52 + 170.0964 C12H12N+ 1 170.0964 -0.14 + 171.1041 C12H13N+ 1 171.1043 -0.83 + 172.1121 C12H14N+ 1 172.1121 -0.1 + 173.1155 C7H15N3O2+ 1 173.1159 -2.24 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 65.0386 1342979.9 9 + 91.0542 25462172 181 + 103.0542 1834332.1 13 + 105.07 1393382.2 9 + 115.0542 17926248 127 + 116.0621 19400650 138 + 128.0625 6421205 45 + 129.0698 9893291 70 + 130.0654 2522176.8 17 + 131.0728 2997782.5 21 + 141.0573 1967355.5 13 + 142.0651 9661411 68 + 144.0804 2642229.8 18 + 154.065 2103792.5 14 + 155.073 1874157.9 13 + 156.0807 30888912 219 + 157.0886 91174896 648 + 158.0917 1347550.1 9 + 170.0964 11599110 82 + 171.1041 23198658 165 + 172.1121 140399312 999 + 173.1155 2821964.8 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001907.txt b/Eawag/MSBNK-Eawag-EQ10001907.txt new file mode 100644 index 00000000000..62423c6b72b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001907.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ10001907 +RECORD_TITLE: BI-1942; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100019 +CH$NAME: BI-1942 +CH$NAME: (R)-3-[2,4-dioxo-1-(1,4,6-trimethyl-1H-indol-3-ylmethyl)-1,4-dihydro-2H-pyrido[3,2-d]pyrimidin-3-yl]-pentanoic acid +CH$NAME: (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N4O4 +CH$EXACT_MASS: 434.195405312 +CH$SMILES: CC[C@H](CC(O)=O)N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC(C)=C3)C2=CC=CN=C2C1=O +CH$IUPAC: InChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:46853762 +CH$LINK: INCHIKEY PCJVXTDIDUMIRR-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.063 min +MS$FOCUSED_ION: BASE_PEAK 435.2024 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0aou-1900000000-face92949fa3e865aa0c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.39 + 53.0386 C4H5+ 1 53.0386 0.18 + 63.0231 C5H3+ 1 63.0229 2.13 + 65.0386 C5H5+ 1 65.0386 1.02 + 77.0384 C6H5+ 1 77.0386 -1.89 + 79.0542 C6H7+ 1 79.0542 0.08 + 89.0386 C7H5+ 1 89.0386 -0.16 + 91.0542 C7H7+ 1 91.0542 0.17 + 95.0494 C6H7O+ 1 95.0491 3.07 + 103.0541 C8H7+ 1 103.0542 -0.84 + 105.0701 C8H9+ 1 105.0699 1.89 + 114.0466 C9H6+ 1 114.0464 1.98 + 115.0542 C9H7+ 1 115.0542 -0.28 + 116.0621 C9H8+ 1 116.0621 -0.01 + 117.0572 C8H7N+ 1 117.0573 -0.88 + 127.0545 C10H7+ 1 127.0542 1.97 + 128.0619 C10H8+ 1 128.0621 -1.07 + 129.0698 C10H9+ 1 129.0699 -0.46 + 130.0651 C9H8N+ 1 130.0651 -0.19 + 131.0728 C9H9N+ 1 131.073 -1 + 140.0494 C10H6N+ 1 140.0495 -0.31 + 141.0572 C10H7N+ 1 141.0573 -0.84 + 142.0651 C10H8N+ 1 142.0651 0.04 + 144.0807 C10H10N+ 1 144.0808 -0.36 + 145.0647 C10H9O+ 1 145.0648 -0.83 + 154.0651 C11H8N+ 1 154.0651 0.1 + 155.0732 C11H9N+ 1 155.073 1.39 + 156.0807 C11H10N+ 1 156.0808 -0.27 + 157.0885 C11H11N+ 1 157.0886 -0.44 + 170.0965 C12H12N+ 1 170.0964 0.22 + 171.1044 C12H13N+ 1 171.1043 0.86 + 172.1118 C12H14N+ 1 172.1121 -1.43 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 51.0229 1224350.8 21 + 53.0386 1772881.2 31 + 63.0231 1424083.1 25 + 65.0386 10192605 181 + 77.0384 2988495.5 53 + 79.0542 2711413 48 + 89.0386 5862692.5 104 + 91.0542 35017640 624 + 95.0494 2795872 49 + 103.0541 4484672.5 79 + 105.0701 3300645.8 58 + 114.0466 932581.8 16 + 115.0542 54553588 972 + 116.0621 20538760 366 + 117.0572 1669024.9 29 + 127.0545 2863323.8 51 + 128.0619 16610350 296 + 129.0698 11466990 204 + 130.0651 6470376 115 + 131.0728 3620910 64 + 140.0494 1307401.6 23 + 141.0572 4554907 81 + 142.0651 17531406 312 + 144.0807 1974111.9 35 + 145.0647 2693247 47 + 154.0651 6438797.5 114 + 155.0732 3544589.2 63 + 156.0807 56055728 999 + 157.0885 34392556 612 + 170.0965 11194238 199 + 171.1044 11207817 199 + 172.1118 10564879 188 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001908.txt b/Eawag/MSBNK-Eawag-EQ10001908.txt new file mode 100644 index 00000000000..300a2fa1f4d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001908.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ10001908 +RECORD_TITLE: BI-1942; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100019 +CH$NAME: BI-1942 +CH$NAME: (R)-3-[2,4-dioxo-1-(1,4,6-trimethyl-1H-indol-3-ylmethyl)-1,4-dihydro-2H-pyrido[3,2-d]pyrimidin-3-yl]-pentanoic acid +CH$NAME: (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N4O4 +CH$EXACT_MASS: 434.195405312 +CH$SMILES: CC[C@H](CC(O)=O)N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC(C)=C3)C2=CC=CN=C2C1=O +CH$IUPAC: InChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:46853762 +CH$LINK: INCHIKEY PCJVXTDIDUMIRR-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.063 min +MS$FOCUSED_ION: BASE_PEAK 435.2024 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-3900000000-b138ba0fbfc4df884f58 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.54 + 53.0386 C4H5+ 1 53.0386 0.25 + 63.023 C5H3+ 1 63.0229 1.4 + 65.0386 C5H5+ 1 65.0386 -0.27 + 75.0228 C6H3+ 1 75.0229 -1.95 + 77.0385 C6H5+ 1 77.0386 -0.41 + 78.0465 C6H6+ 1 78.0464 1.8 + 79.0542 C6H7+ 1 79.0542 -0.3 + 89.0387 C7H5+ 1 89.0386 0.87 + 91.0542 C7H7+ 1 91.0542 0.26 + 95.0493 C6H7O+ 1 95.0491 2.1 + 102.0465 C8H6+ 1 102.0464 1.45 + 103.0544 C8H7+ 1 103.0542 1.23 + 105.045 C6H5N2+ 1 105.0447 2.67 + 114.046 C9H6+ 1 114.0464 -3.11 + 115.0542 C9H7+ 1 115.0542 -0.42 + 116.0492 C8H6N+ 1 116.0495 -2.61 + 116.0616 C9H8+ 1 116.0621 -3.95 + 117.0569 C8H7N+ 1 117.0573 -3.03 + 127.054 C10H7+ 1 127.0542 -2.17 + 128.0619 C10H8+ 1 128.0621 -1.31 + 129.0697 C10H9+ 1 129.0699 -1.64 + 130.0653 C9H8N+ 1 130.0651 1.45 + 131.0729 C9H9N+ 1 131.073 -0.53 + 140.0498 C10H6N+ 1 140.0495 2.08 + 141.0571 C10H7N+ 1 141.0573 -1.27 + 142.0651 C10H8N+ 1 142.0651 -0.5 + 145.0651 C10H9O+ 1 145.0648 2.11 + 154.0651 C11H8N+ 1 154.0651 0.1 + 155.0601 C10H7N2+ 1 155.0604 -1.94 + 155.0734 C11H9N+ 1 155.073 2.96 + 156.0809 C11H10N+ 1 156.0808 0.71 + 157.0888 C11H11N+ 1 157.0886 1.01 + 170.0961 C12H12N+ 1 170.0964 -1.75 + 171.1037 C12H13N+ 1 171.1043 -3.15 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 51.0229 5329391 71 + 53.0386 1862853.1 25 + 63.023 5279489.5 71 + 65.0386 19187698 258 + 75.0228 1535420.2 20 + 77.0385 8399807 113 + 78.0465 2250054.8 30 + 79.0542 1657001.6 22 + 89.0387 12441359 167 + 91.0542 20311310 273 + 95.0493 5750143.5 77 + 102.0465 3558457 47 + 103.0544 4303885 58 + 105.045 977989.1 13 + 114.046 1357574.6 18 + 115.0542 74082224 999 + 116.0492 2280644 30 + 116.0616 5023641.5 67 + 117.0569 1906933.6 25 + 127.054 3834245.8 51 + 128.0619 22396308 302 + 129.0697 7876012 106 + 130.0653 4900973 66 + 131.0729 1080879.8 14 + 140.0498 2656438.5 35 + 141.0571 6877389.5 92 + 142.0651 10794098 145 + 145.0651 3461839.2 46 + 154.0651 8148767 109 + 155.0601 1907171 25 + 155.0734 2560454 34 + 156.0809 26653628 359 + 157.0888 3756352 50 + 170.0961 5731656 77 + 171.1037 1101616.2 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001909.txt b/Eawag/MSBNK-Eawag-EQ10001909.txt new file mode 100644 index 00000000000..605e1862fb2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001909.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ10001909 +RECORD_TITLE: BI-1942; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100019 +CH$NAME: BI-1942 +CH$NAME: (R)-3-[2,4-dioxo-1-(1,4,6-trimethyl-1H-indol-3-ylmethyl)-1,4-dihydro-2H-pyrido[3,2-d]pyrimidin-3-yl]-pentanoic acid +CH$NAME: (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N4O4 +CH$EXACT_MASS: 434.195405312 +CH$SMILES: CC[C@H](CC(O)=O)N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC(C)=C3)C2=CC=CN=C2C1=O +CH$IUPAC: InChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:46853762 +CH$LINK: INCHIKEY PCJVXTDIDUMIRR-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.063 min +MS$FOCUSED_ION: BASE_PEAK 435.2024 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-6900000000-e11be7a077ac3f1154ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.47 + 53.0386 C4H5+ 1 53.0386 0.9 + 62.0152 C5H2+ 1 62.0151 0.87 + 63.023 C5H3+ 1 63.0229 1.4 + 65.0386 C5H5+ 1 65.0386 0.32 + 74.0153 C6H2+ 1 74.0151 2.81 + 75.0231 C6H3+ 1 75.0229 2.83 + 77.0386 C6H5+ 1 77.0386 0.58 + 78.0464 C6H6+ 1 78.0464 -0.16 + 89.0386 C7H5+ 1 89.0386 -0.16 + 90.0463 C7H6+ 1 90.0464 -1.64 + 91.0543 C7H7+ 1 91.0542 0.51 + 95.0489 C6H7O+ 1 95.0491 -2.47 + 102.0464 C8H6+ 1 102.0464 -0.5 + 103.0543 C8H7+ 1 103.0542 0.34 + 105.0448 C6H5N2+ 1 105.0447 0.78 + 114.046 C9H6+ 1 114.0464 -3.31 + 115.0542 C9H7+ 1 115.0542 0.18 + 116.0492 C8H6N+ 1 116.0495 -1.95 + 117.0574 C8H7N+ 1 117.0573 0.75 + 127.0545 C10H7+ 1 127.0542 1.79 + 128.0619 C10H8+ 1 128.0621 -1.31 + 129.0698 C10H9+ 1 129.0699 -0.7 + 130.0651 C9H8N+ 1 130.0651 -0.31 + 140.0498 C10H6N+ 1 140.0495 2.41 + 141.0572 C10H7N+ 1 141.0573 -0.73 + 142.0651 C10H8N+ 1 142.0651 0.14 + 145.0652 C10H9O+ 1 145.0648 2.54 + 154.065 C11H8N+ 1 154.0651 -0.89 + 155.0606 C10H7N2+ 1 155.0604 1.6 + 156.0808 C11H10N+ 1 156.0808 0.03 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 51.0229 8526671 149 + 53.0386 1875210.5 32 + 62.0152 3076034.2 53 + 63.023 10398473 182 + 65.0386 20096234 352 + 74.0153 1317588.8 23 + 75.0231 2535169.2 44 + 77.0386 7555676.5 132 + 78.0464 1773441 31 + 89.0386 17763380 311 + 90.0463 867530.1 15 + 91.0543 10311626 180 + 95.0489 9252301 162 + 102.0464 4520669.5 79 + 103.0543 2715989.8 47 + 105.0448 2254801.8 39 + 114.046 1373230 24 + 115.0542 56924532 999 + 116.0492 1334929.1 23 + 117.0574 2299341.8 40 + 127.0545 2669861.5 46 + 128.0619 19574652 343 + 129.0698 1558752.8 27 + 130.0651 4370367.5 76 + 140.0498 2439507.2 42 + 141.0572 6500202.5 114 + 142.0651 2648357 46 + 145.0652 3321281.8 58 + 154.065 7755862.5 136 + 155.0606 2432451.8 42 + 156.0808 5788907 101 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001951.txt b/Eawag/MSBNK-Eawag-EQ10001951.txt new file mode 100644 index 00000000000..493c08bc8e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001951.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10001951 +RECORD_TITLE: BI-1942; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100019 +CH$NAME: BI-1942 +CH$NAME: (R)-3-[2,4-dioxo-1-(1,4,6-trimethyl-1H-indol-3-ylmethyl)-1,4-dihydro-2H-pyrido[3,2-d]pyrimidin-3-yl]-pentanoic acid +CH$NAME: (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N4O4 +CH$EXACT_MASS: 434.195405312 +CH$SMILES: CC[C@H](CC(O)=O)N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC(C)=C3)C2=CC=CN=C2C1=O +CH$IUPAC: InChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:46853762 +CH$LINK: INCHIKEY PCJVXTDIDUMIRR-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.031 min +MS$FOCUSED_ION: BASE_PEAK 433.1881 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.1881 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0009000000-5f3905ab95571336f589 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.0308 C7H4N3O2- 1 162.0309 -0.67 + 262.0837 C12H12N3O4- 1 262.0833 1.28 + 333.1358 C19H17N4O2- 2 333.1357 0.28 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 162.0308 550310.2 4 + 262.0837 418661 3 + 333.1358 118345120 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001952.txt b/Eawag/MSBNK-Eawag-EQ10001952.txt new file mode 100644 index 00000000000..96717594dff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001952.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10001952 +RECORD_TITLE: BI-1942; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100019 +CH$NAME: BI-1942 +CH$NAME: (R)-3-[2,4-dioxo-1-(1,4,6-trimethyl-1H-indol-3-ylmethyl)-1,4-dihydro-2H-pyrido[3,2-d]pyrimidin-3-yl]-pentanoic acid +CH$NAME: (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N4O4 +CH$EXACT_MASS: 434.195405312 +CH$SMILES: CC[C@H](CC(O)=O)N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC(C)=C3)C2=CC=CN=C2C1=O +CH$IUPAC: InChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:46853762 +CH$LINK: INCHIKEY PCJVXTDIDUMIRR-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.031 min +MS$FOCUSED_ION: BASE_PEAK 433.1881 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.1881 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0009000000-72a445f5998ee880b556 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.0308 C7H4N3O2- 1 162.0309 -0.86 + 333.1359 C19H17N4O2- 2 333.1357 0.56 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 162.0308 1740772.9 14 + 333.1359 119443584 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10001953.txt b/Eawag/MSBNK-Eawag-EQ10001953.txt new file mode 100644 index 00000000000..9cb5b5476e5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10001953.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10001953 +RECORD_TITLE: BI-1942; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100019 +CH$NAME: BI-1942 +CH$NAME: (R)-3-[2,4-dioxo-1-(1,4,6-trimethyl-1H-indol-3-ylmethyl)-1,4-dihydro-2H-pyrido[3,2-d]pyrimidin-3-yl]-pentanoic acid +CH$NAME: (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N4O4 +CH$EXACT_MASS: 434.195405312 +CH$SMILES: CC[C@H](CC(O)=O)N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC(C)=C3)C2=CC=CN=C2C1=O +CH$IUPAC: InChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:46853762 +CH$LINK: INCHIKEY PCJVXTDIDUMIRR-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.031 min +MS$FOCUSED_ION: BASE_PEAK 433.1881 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.1881 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0009000000-6cf22ec5d12489d365b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.031 C7H4N3O2- 1 162.0309 0.55 + 333.1359 C19H17N4O2- 2 333.1357 0.47 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 162.031 2215714.5 84 + 333.1359 26281616 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002001.txt b/Eawag/MSBNK-Eawag-EQ10002001.txt new file mode 100644 index 00000000000..36569b279ac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002001.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10002001 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.428 min +MS$FOCUSED_ION: BASE_PEAK 420.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000900000-ef10a90144230a410e42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0808 C6H10N+ 1 96.0808 -0.03 + 98.0964 C6H12N+ 1 98.0964 -0.54 + 420.1917 C24H26N3O4+ 1 420.1918 -0.08 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 96.0808 8165499 26 + 98.0964 12523664 40 + 420.1917 305328352 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002002.txt b/Eawag/MSBNK-Eawag-EQ10002002.txt new file mode 100644 index 00000000000..57f148cf8bd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002002.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10002002 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.428 min +MS$FOCUSED_ION: BASE_PEAK 420.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000100000-3de6f54453cab80e1a04 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.58 + 70.0651 C4H8N+ 1 70.0651 -0.68 + 96.0807 C6H10N+ 1 96.0808 -0.66 + 98.0964 C6H12N+ 1 98.0964 -0.69 + 308.0928 C18H14NO4+ 1 308.0917 3.32 + 323.1033 C18H15N2O4+ 1 323.1026 2.15 + 420.1921 C24H26N3O4+ 1 420.1918 0.65 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 55.0543 1897258.2 10 + 70.0651 12323677 67 + 96.0807 34368188 187 + 98.0964 183559328 999 + 308.0928 2125568.2 11 + 323.1033 1015234.8 5 + 420.1921 28386950 154 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002003.txt b/Eawag/MSBNK-Eawag-EQ10002003.txt new file mode 100644 index 00000000000..acae87d8e74 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002003.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10002003 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.428 min +MS$FOCUSED_ION: BASE_PEAK 420.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-17c09b396119e7fed019 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -1.57 + 56.0494 C3H6N+ 1 56.0495 -0.88 + 69.0697 C5H9+ 1 69.0699 -2.01 + 70.0651 C4H8N+ 1 70.0651 -0.79 + 83.0727 C5H9N+ 1 83.073 -2.94 + 96.0807 C6H10N+ 1 96.0808 -0.98 + 98.0963 C6H12N+ 1 98.0964 -0.93 + 308.0928 C18H14NO4+ 1 308.0917 3.42 + 323.1021 C18H15N2O4+ 1 323.1026 -1.53 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0541 10389346 54 + 56.0494 724094.8 3 + 69.0697 1279761 6 + 70.0651 34746700 183 + 83.0727 689747.2 3 + 96.0807 16063853 84 + 98.0963 188885456 999 + 308.0928 1904145.6 10 + 323.1021 537353.8 2 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002004.txt b/Eawag/MSBNK-Eawag-EQ10002004.txt new file mode 100644 index 00000000000..14d382ee027 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002004.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10002004 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.428 min +MS$FOCUSED_ION: BASE_PEAK 420.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-a28de327e4b04cad50ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 1.12 + 55.0542 C4H7+ 1 55.0542 -0.18 + 56.0495 C3H6N+ 1 56.0495 0.96 + 69.0698 C5H9+ 1 69.0699 -1.01 + 70.0651 C4H8N+ 1 70.0651 -0.24 + 82.0651 C5H8N+ 1 82.0651 -0.78 + 83.0729 C5H9N+ 1 83.073 -0.37 + 96.0807 C6H10N+ 1 96.0808 -0.82 + 98.0964 C6H12N+ 1 98.0964 -0.31 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 53.0386 754219.4 7 + 55.0542 27588022 266 + 56.0495 1239002.8 11 + 69.0698 2712324.2 26 + 70.0651 42888740 414 + 82.0651 473406.2 4 + 83.0729 1775454.5 17 + 96.0807 8615882 83 + 98.0964 103317016 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002005.txt b/Eawag/MSBNK-Eawag-EQ10002005.txt new file mode 100644 index 00000000000..5446f3d63e0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002005.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10002005 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.428 min +MS$FOCUSED_ION: BASE_PEAK 420.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0592-9000000000-c41db483a67c1594b6bd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.82 + 55.0542 C4H7+ 1 55.0542 -0.25 + 56.0494 C3H6N+ 1 56.0495 -1.22 + 68.0495 C4H6N+ 1 68.0495 0.3 + 69.0698 C5H9+ 1 69.0699 -1.01 + 70.0651 C4H8N+ 1 70.0651 -0.24 + 82.0651 C5H8N+ 1 82.0651 -0.23 + 83.073 C5H9N+ 1 83.073 0.83 + 96.0807 C6H10N+ 1 96.0808 -0.9 + 98.0964 C6H12N+ 1 98.0964 -0.31 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 53.0385 1382967.5 27 + 55.0542 44793968 888 + 56.0494 885900.1 17 + 68.0495 605087.7 11 + 69.0698 3191946.8 63 + 70.0651 39504884 783 + 82.0651 818451.7 16 + 83.073 2014211 39 + 96.0807 5858547.5 116 + 98.0964 50380332 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002006.txt b/Eawag/MSBNK-Eawag-EQ10002006.txt new file mode 100644 index 00000000000..d3d57ea5fee --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002006.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10002006 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.428 min +MS$FOCUSED_ION: BASE_PEAK 420.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ab9-9000000000-886c6a320aefd9f5fe79 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 1.12 + 55.0542 C4H7+ 1 55.0542 -0.39 + 56.0494 C3H6N+ 1 56.0495 -0.67 + 57.0572 C3H7N+ 1 57.0573 -1.8 + 67.0541 C5H7+ 1 67.0542 -2.18 + 68.0494 C4H6N+ 1 68.0495 -1.49 + 69.0699 C5H9+ 1 69.0699 0.09 + 70.0651 C4H8N+ 1 70.0651 -0.46 + 82.065 C5H8N+ 1 82.0651 -1.16 + 83.0731 C5H9N+ 1 83.073 1.75 + 96.0807 C6H10N+ 1 96.0808 -0.58 + 98.0964 C6H12N+ 1 98.0964 -0.46 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 53.0386 2100917 37 + 55.0542 56019460 999 + 56.0494 1047710.8 18 + 57.0572 540796.8 9 + 67.0541 695775.9 12 + 68.0494 509282.8 9 + 69.0699 1849037.9 32 + 70.0651 30925802 551 + 82.065 686769 12 + 83.0731 2075884.2 37 + 96.0807 3537068.8 63 + 98.0964 20819968 371 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002007.txt b/Eawag/MSBNK-Eawag-EQ10002007.txt new file mode 100644 index 00000000000..c74d3f9e066 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002007.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10002007 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.428 min +MS$FOCUSED_ION: BASE_PEAK 420.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-08c5844b643276c5e9a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.18 + 55.0542 C4H7+ 1 55.0542 -0.6 + 56.0495 C3H6N+ 1 56.0495 0.48 + 57.0572 C3H7N+ 1 57.0573 -1.6 + 68.0495 C4H6N+ 1 68.0495 0.53 + 69.0696 C5H9+ 1 69.0699 -3.55 + 70.0651 C4H8N+ 1 70.0651 -0.46 + 82.0651 C5H8N+ 1 82.0651 0.05 + 83.073 C5H9N+ 1 83.073 1.2 + 96.0808 C6H10N+ 1 96.0808 -0.11 + 98.0965 C6H12N+ 1 98.0964 1.09 + 177.0576 C13H7N+ 1 177.0573 1.94 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 53.0386 2831980.8 70 + 55.0542 40251432 999 + 56.0495 590238.2 14 + 57.0572 526843.5 13 + 68.0495 820743.2 20 + 69.0696 745411.4 18 + 70.0651 10781745 267 + 82.0651 1299932.5 32 + 83.073 695190.7 17 + 96.0808 881813.3 21 + 98.0965 2406380.2 59 + 177.0576 1107699.9 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002008.txt b/Eawag/MSBNK-Eawag-EQ10002008.txt new file mode 100644 index 00000000000..cac885fed71 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002008.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10002008 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.428 min +MS$FOCUSED_ION: BASE_PEAK 420.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-cc44f82f9cb82323ed1e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.54 + 55.0542 C4H7+ 1 55.0542 -0.66 + 56.0494 C3H6N+ 1 56.0495 -1.9 + 57.0573 C3H7N+ 1 57.0573 0.47 + 68.0495 C4H6N+ 1 68.0495 0.3 + 70.0651 C4H8N+ 1 70.0651 -0.14 + 82.0652 C5H8N+ 1 82.0651 1.08 + 150.047 C12H6+ 1 150.0464 3.99 + 177.0579 C13H7N+ 1 177.0573 3.49 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 53.0385 3151963.5 158 + 55.0542 19863386 999 + 56.0494 514547.3 25 + 57.0573 379771.1 19 + 68.0495 964340.6 48 + 70.0651 2925746.2 147 + 82.0652 898558.7 45 + 150.047 339293 17 + 177.0579 1135904.4 57 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002009.txt b/Eawag/MSBNK-Eawag-EQ10002009.txt new file mode 100644 index 00000000000..aa909aaf0b8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002009.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10002009 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.428 min +MS$FOCUSED_ION: BASE_PEAK 420.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0pb9-9000000000-fe1be452a87e8ab6f094 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.54 + 55.0542 C4H7+ 1 55.0542 -0.73 + 56.0494 C3H6N+ 1 56.0495 -0.95 + 68.0493 C4H6N+ 1 68.0495 -2.84 + 70.065 C4H8N+ 1 70.0651 -1.22 + 82.0652 C5H8N+ 1 82.0651 1.26 + 150.047 C12H6+ 1 150.0464 3.68 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 53.0386 2272029.5 357 + 55.0542 6356573.5 999 + 56.0494 393260 61 + 68.0493 606215.9 95 + 70.065 515795.3 81 + 82.0652 950893.2 149 + 150.047 941638.7 147 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002051.txt b/Eawag/MSBNK-Eawag-EQ10002051.txt new file mode 100644 index 00000000000..ed665bb3b7d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002051.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10002051 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-448 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.439 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.1772 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000900000-0e2e546c65934a9c8314 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 418.1773 C24H24N3O4- 1 418.1772 0.2 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 418.1773 2424837.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002052.txt b/Eawag/MSBNK-Eawag-EQ10002052.txt new file mode 100644 index 00000000000..4bd4f717cc9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002052.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10002052 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-448 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.439 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.1772 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000900000-11900d18f8fb0b08594a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 174.0561 C10H8NO2- 1 174.0561 0.29 + 306.0775 C18H12NO4- 1 306.0772 1.07 + 320.0804 C18H12N2O4- 1 320.0803 0.52 + 418.1772 C24H24N3O4- 1 418.1772 -0.02 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 174.0561 25834.6 15 + 306.0775 22251.8 13 + 320.0804 21956.7 12 + 418.1772 1697056.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002053.txt b/Eawag/MSBNK-Eawag-EQ10002053.txt new file mode 100644 index 00000000000..14d7052e592 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002053.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10002053 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-448 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.439 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.1772 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ba-0912600000-28ffe50400c19a42a127 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0345 C6H5O- 1 93.0346 -1.35 + 121.0294 C7H5O2- 1 121.0295 -0.52 + 173.0482 C10H7NO2- 1 173.0482 -0.35 + 174.056 C10H8NO2- 1 174.0561 -0.15 + 198.0439 C11H6N2O2- 1 198.0435 2.3 + 199.0512 C11H7N2O2- 1 199.0513 -0.69 + 278.0819 C17H12NO3- 1 278.0823 -1.31 + 306.0771 C18H12NO4- 1 306.0772 -0.42 + 320.0807 C18H12N2O4- 1 320.0803 1.28 + 418.177 C24H24N3O4- 1 418.1772 -0.45 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 93.0345 39048.3 94 + 121.0294 74696.1 180 + 173.0482 14763.3 35 + 174.056 145881 352 + 198.0439 44366.9 107 + 199.0512 263654.8 637 + 278.0819 66481 160 + 306.0771 51135.6 123 + 320.0807 105737.2 255 + 418.177 413124.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002054.txt b/Eawag/MSBNK-Eawag-EQ10002054.txt new file mode 100644 index 00000000000..efd2152466c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002054.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10002054 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-448 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.439 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.1772 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-56aea9da4deeea12108a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0345 C6H5O- 1 93.0346 -1.35 + 118.03 C7H4NO- 1 118.0298 1.21 + 121.0295 C7H5O2- 1 121.0295 -0.2 + 173.0484 C10H7NO2- 1 173.0482 1.24 + 174.056 C10H8NO2- 1 174.0561 -0.5 + 198.0439 C11H6N2O2- 1 198.0435 2.37 + 199.0513 C11H7N2O2- 1 199.0513 -0.23 + 250.0878 C16H12NO2- 1 250.0874 1.68 + 306.0784 C18H12NO4- 2 306.0772 3.86 + 320.0808 C18H12N2O4- 1 320.0803 1.85 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 93.0345 92829.4 156 + 118.03 14384.6 24 + 121.0295 58490.6 98 + 173.0484 15023.3 25 + 174.056 125528.8 211 + 198.0439 53553.8 90 + 199.0513 591922.9 999 + 250.0878 30421.8 51 + 306.0784 28782.4 48 + 320.0808 13937.7 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002055.txt b/Eawag/MSBNK-Eawag-EQ10002055.txt new file mode 100644 index 00000000000..318d8713193 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002055.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10002055 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-448 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.439 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.1772 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-1900000000-dd5a9bb819bb553fde16 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0345 C6H5O- 1 93.0346 -0.61 + 118.0302 C7H4NO- 1 118.0298 3.02 + 121.0298 C7H5O2- 1 121.0295 2.13 + 131.0379 C8H5NO- 1 131.0377 1.73 + 132.0455 C8H6NO- 1 132.0455 0.33 + 156.0326 C9H4N2O- 1 156.0329 -1.89 + 159.0194 C8H3N2O2- 1 159.02 -3.94 + 173.0485 C10H7NO2- 1 173.0482 1.68 + 174.0556 C10H8NO2- 1 174.0561 -2.61 + 199.0512 C11H7N2O2- 1 199.0513 -0.69 + 249.0795 C16H11NO2- 1 249.0795 -0.04 + 250.0874 C16H12NO2- 1 250.0874 0.27 + 278.0828 C17H12NO3- 1 278.0823 2.09 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 93.0345 127633.5 197 + 118.0302 19647.7 30 + 121.0298 25689.8 39 + 131.0379 16733.2 25 + 132.0455 9059.9 13 + 156.0326 55828.7 86 + 159.0194 13478.8 20 + 173.0485 14778.5 22 + 174.0556 96375.2 148 + 199.0512 646727.3 999 + 249.0795 9575.5 14 + 250.0874 17649.5 27 + 278.0828 26971.4 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002056.txt b/Eawag/MSBNK-Eawag-EQ10002056.txt new file mode 100644 index 00000000000..99d08c61a60 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002056.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10002056 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-448 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.439 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.1772 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-052b-1900000000-05cbf564b0009b4f25fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0345 C6H5O- 1 93.0346 -0.94 + 118.0301 C7H4NO- 1 118.0298 2.38 + 121.0297 C7H5O2- 1 121.0295 1.88 + 131.0379 C8H5NO- 1 131.0377 2.08 + 132.0329 C7H4N2O- 1 132.0329 0.12 + 132.0453 C8H6NO- 1 132.0455 -1.75 + 155.025 C9H3N2O- 1 155.0251 -0.64 + 156.0329 C9H4N2O- 1 156.0329 0.07 + 159.0202 C8H3N2O2- 1 159.02 1.05 + 174.056 C10H8NO2- 1 174.0561 -0.5 + 198.0441 C11H6N2O2- 1 198.0435 3.14 + 199.0512 C11H7N2O2- 1 199.0513 -0.38 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 93.0345 115975.3 339 + 118.0301 22806.2 66 + 121.0297 6325.7 18 + 131.0379 33561.8 98 + 132.0329 22947.4 67 + 132.0453 8906.2 26 + 155.025 11363.2 33 + 156.0329 189707.7 554 + 159.0202 54655.1 159 + 174.056 41966.3 122 + 198.0441 21640.4 63 + 199.0512 341725.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002057.txt b/Eawag/MSBNK-Eawag-EQ10002057.txt new file mode 100644 index 00000000000..7dcfed0c563 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002057.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10002057 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-448 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.439 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.1772 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-1900000000-2c3c13646fd50cab1d73 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0399 C5H5- 1 65.0397 3.67 + 93.0345 C6H5O- 1 93.0346 -0.61 + 118.0303 C7H4NO- 1 118.0298 3.93 + 128.0379 C8H4N2- 1 128.038 -0.44 + 131.0374 C8H5NO- 1 131.0377 -2.12 + 132.033 C7H4N2O- 1 132.0329 0.47 + 155.0254 C9H3N2O- 1 155.0251 2.11 + 156.0328 C9H4N2O- 1 156.0329 -1.01 + 159.02 C8H3N2O2- 1 159.02 0.09 + 199.0514 C11H7N2O2- 1 199.0513 0.54 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 65.0399 8300.3 29 + 93.0345 104332.4 374 + 118.0303 10233.6 36 + 128.0379 28822.1 103 + 131.0374 35837.4 128 + 132.033 39990.6 143 + 155.0254 18117.9 65 + 156.0328 278446.2 999 + 159.02 79350.5 284 + 199.0514 26779.6 96 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002058.txt b/Eawag/MSBNK-Eawag-EQ10002058.txt new file mode 100644 index 00000000000..875386340dc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002058.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10002058 +RECORD_TITLE: BI-5521; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100020 +CH$NAME: BI-5521 +CH$NAME: CID 11270081 +CH$NAME: (3Z)-5-acetyl-3-[1,3-benzodioxol-5-yl-[(1-methylpiperidin-4-yl)amino]methylidene]-1H-indol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CN1CCC(CC1)N\C(=C1/C(=O)NC2=C1C=C(C=C2)C(C)=O)C1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C24H25N3O4/c1-14(28)15-3-5-19-18(11-15)22(24(29)26-19)23(25-17-7-9-27(2)10-8-17)16-4-6-20-21(12-16)31-13-30-20/h3-6,11-12,17,25H,7-10,13H2,1-2H3,(H,26,29)/b23-22- +CH$LINK: PUBCHEM CID:11270081 +CH$LINK: INCHIKEY VLYNCWZASZUTNV-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-448 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.439 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 418.1772 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-3900000000-cc1961c78fa3c4a21481 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0397 C5H5- 1 65.0397 0.39 + 93.0347 C6H5O- 1 93.0346 1.03 + 128.0384 C8H4N2- 1 128.038 3.26 + 132.0327 C7H4N2O- 1 132.0329 -1.72 + 155.0252 C9H3N2O- 1 155.0251 0.54 + 156.0326 C9H4N2O- 1 156.0329 -1.79 + 159.0207 C8H3N2O2- 1 159.02 4.7 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.0397 13769.4 134 + 93.0347 47446.9 462 + 128.0384 24102.1 234 + 132.0327 12531.3 122 + 155.0252 9491.3 92 + 156.0326 102524.5 999 + 159.0207 20662.3 201 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002101.txt b/Eawag/MSBNK-Eawag-EQ10002101.txt new file mode 100644 index 00000000000..d5b2cb641d7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002101.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10002101 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.150 min +MS$FOCUSED_ION: BASE_PEAK 449.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0090000000-7efb357d22c0313f4aaf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 201.0458 C11H6FN2O+ 2 201.0459 -0.15 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 201.0458 518618752 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002102.txt b/Eawag/MSBNK-Eawag-EQ10002102.txt new file mode 100644 index 00000000000..3a56181467b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002102.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10002102 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.150 min +MS$FOCUSED_ION: BASE_PEAK 449.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0090000000-7efb357d22c0313f4aaf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 201.0458 C11H6FN2O+ 2 201.0459 -0.38 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 201.0458 519861536 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002103.txt b/Eawag/MSBNK-Eawag-EQ10002103.txt new file mode 100644 index 00000000000..9148e6e68b4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002103.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10002103 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.150 min +MS$FOCUSED_ION: BASE_PEAK 449.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0090000000-12e37c817715ad6f8e63 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 201.0459 C11H6FN2O+ 2 201.0459 -0.08 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 201.0459 506149568 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002104.txt b/Eawag/MSBNK-Eawag-EQ10002104.txt new file mode 100644 index 00000000000..427599445fa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002104.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10002104 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.150 min +MS$FOCUSED_ION: BASE_PEAK 449.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0090000000-f499f32c637fb55ad839 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0398 C4H4F2N4+ 2 146.0399 -0.38 + 165.046 C8H6FN2O+ 2 165.0459 0.91 + 173.051 C10H6FN2+ 3 173.051 0.49 + 201.0458 C11H6FN2O+ 2 201.0459 -0.23 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 146.0398 1674151.2 2 + 165.046 3148733.8 5 + 173.051 19368294 32 + 201.0458 587439936 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002105.txt b/Eawag/MSBNK-Eawag-EQ10002105.txt new file mode 100644 index 00000000000..11362868773 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002105.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10002105 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.150 min +MS$FOCUSED_ION: BASE_PEAK 449.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0390000000-98bbbcf18c5bcc587841 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0352 C8H4FN2+ 2 147.0353 -0.66 + 153.0444 C5H4FN5+ 2 153.0445 -0.69 + 165.0458 C8H6FN2O+ 2 165.0459 -0.57 + 173.0509 C10H6FN2+ 2 173.051 -0.57 + 201.0458 C11H6FN2O+ 2 201.0459 -0.23 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 147.0352 16817622 61 + 153.0444 2351553 8 + 165.0458 20124464 73 + 173.0509 69735480 255 + 201.0458 272796128 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002106.txt b/Eawag/MSBNK-Eawag-EQ10002106.txt new file mode 100644 index 00000000000..971728e32e1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002106.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10002106 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.150 min +MS$FOCUSED_ION: BASE_PEAK 449.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uk9-0950000000-cee30164a14b9dc18ca9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 127.029 C8H3N2+ 2 127.0291 -0.27 + 145.0395 C8H5N2O+ 2 145.0396 -0.69 + 146.04 C4H4F2N4+ 2 146.0399 0.67 + 153.0443 C5H4FN5+ 2 153.0445 -1.39 + 155.0351 C8H3N4+ 2 155.0352 -0.92 + 164.0507 C9H7FNO+ 2 164.0506 0.32 + 165.0458 C8H6FN2O+ 2 165.0459 -0.29 + 173.0509 C10H6FN2+ 2 173.051 -0.3 + 201.0459 C11H6FN2O+ 2 201.0459 -0.08 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 127.029 1546760.5 11 + 145.0395 1622199 12 + 146.04 28592668 217 + 153.0443 6790905.5 51 + 155.0351 9290727 70 + 164.0507 4215149.5 32 + 165.0458 63039076 478 + 173.0509 92857464 705 + 201.0459 131523576 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002107.txt b/Eawag/MSBNK-Eawag-EQ10002107.txt new file mode 100644 index 00000000000..fbb0f49cb85 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002107.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10002107 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.150 min +MS$FOCUSED_ION: BASE_PEAK 449.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-03ece896d6f23574773b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.0182 C5H2N+ 2 76.0182 0.57 + 93.0135 C6H2F+ 2 93.0135 -0.29 + 99.0103 C7HN+ 2 99.0104 -0.38 + 99.0231 C8H3+ 2 99.0229 1.44 + 100.0182 C7H2N+ 2 100.0182 -0.13 + 110.0404 C6H5FN+ 1 110.0401 3.34 + 118.0285 C2H3FN4O+ 2 118.0285 -0.65 + 120.0243 C7H3FN+ 2 120.0244 -0.52 + 126.0338 C9H4N+ 2 126.0338 0.18 + 127.029 C8H3N2+ 2 127.0291 -0.45 + 138.0351 C7H5FNO+ 2 138.035 1 + 144.0438 C4H5FN4O+ 3 144.0442 -2.73 + 147.0353 C8H4FN2+ 2 147.0353 -0.35 + 148.0303 C2H2F2N6+ 3 148.0304 -0.41 + 155.0352 C8H3N4+ 2 155.0352 -0.03 + 164.0505 C9H7FNO+ 2 164.0506 -0.42 + 165.0458 C8H6FN2O+ 2 165.0459 -0.29 + 173.0512 C10H6FN2+ 3 173.051 1.37 + 201.046 C11H6FN2O+ 2 201.0459 0.53 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 76.0182 3864728.5 36 + 93.0135 1620113.1 15 + 99.0103 1385021.8 12 + 99.0231 5058032.5 47 + 100.0182 39728248 370 + 110.0404 1885761.1 17 + 118.0285 4182466 39 + 120.0243 9228673 86 + 126.0338 11783138 110 + 127.029 33339508 311 + 138.0351 5553397.5 51 + 144.0438 4288187.5 40 + 147.0353 106990600 999 + 148.0303 32108800 299 + 155.0352 51608800 481 + 164.0505 2113553 19 + 165.0458 41312516 385 + 173.0512 17956534 167 + 201.046 6905361.5 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002108.txt b/Eawag/MSBNK-Eawag-EQ10002108.txt new file mode 100644 index 00000000000..574592ac50a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002108.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10002108 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.150 min +MS$FOCUSED_ION: BASE_PEAK 449.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-2900000000-f2e522eb056b283935d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.1 + 52.0182 C3H2N+ 1 52.0182 0.25 + 63.0229 C5H3+ 2 63.0229 0.01 + 74.015 C6H2+ 2 74.0151 -0.9 + 75.023 C6H3+ 2 75.0229 0.49 + 76.0181 C5H2N+ 2 76.0182 -1.03 + 77.0023 C5HO+ 2 77.0022 1.29 + 95.0291 C6H4F+ 2 95.0292 -0.97 + 99.0104 C7HN+ 2 99.0104 0.31 + 99.0229 C8H3+ 2 99.0229 -0.57 + 100.0181 C7H2N+ 2 100.0182 -0.44 + 101.0213 C2H4F3O+ 1 101.0209 4.4 + 110.0405 C6H5FN+ 1 110.0401 3.76 + 118.0285 C2H3FN4O+ 2 118.0285 0.06 + 120.0245 C7H3FN+ 2 120.0244 0.69 + 126.034 C9H4N+ 2 126.0338 1.27 + 127.0291 C8H3N2+ 2 127.0291 -0.15 + 138.0352 C7H5FNO+ 2 138.035 1.33 + 145.0399 C8H5N2O+ 2 145.0396 1.94 + 147.0353 C8H4FN2+ 2 147.0353 0.07 + 148.0304 C2H2F2N6+ 3 148.0304 0.52 + 155.0351 C8H3N4+ 2 155.0352 -0.52 + 165.0459 C8H6FN2O+ 2 165.0459 0.45 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 51.0229 2712560.5 21 + 52.0182 1499631.9 11 + 63.0229 2163831 16 + 74.015 4371292 34 + 75.023 12479619 97 + 76.0181 11317803 88 + 77.0023 1615525 12 + 95.0291 1266109.1 9 + 99.0104 14118708 110 + 99.0229 10800857 84 + 100.0181 127994720 999 + 101.0213 1835402.6 14 + 110.0405 1923184.5 15 + 118.0285 12410026 96 + 120.0245 14540994 113 + 126.034 5156514 40 + 127.0291 34344600 268 + 138.0352 4208906 32 + 145.0399 5686291.5 44 + 147.0353 21118640 164 + 148.0304 22111034 172 + 155.0351 24973876 194 + 165.0459 3709222.2 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002109.txt b/Eawag/MSBNK-Eawag-EQ10002109.txt new file mode 100644 index 00000000000..24fb831f8c6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002109.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10002109 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.150 min +MS$FOCUSED_ION: BASE_PEAK 449.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-5900000000-0adc9124558cf7a197e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -1.67 + 52.0181 C3H2N+ 1 52.0182 -0.85 + 63.0229 C5H3+ 2 63.0229 -0.35 + 74.015 C6H2+ 2 74.0151 -1.11 + 75.0229 C6H3+ 2 75.0229 -0.83 + 76.0182 C5H2N+ 2 76.0182 -0.13 + 93.0135 C6H2F+ 2 93.0135 -0.05 + 99.0103 C7HN+ 2 99.0104 -0.46 + 100.0181 C7H2N+ 2 100.0182 -0.67 + 101.0214 C2H4F3O+ 1 101.0209 4.85 + 120.0244 C7H3FN+ 2 120.0244 -0.39 + 127.029 C8H3N2+ 2 127.0291 -0.69 + 138.0354 C7H5FNO+ 2 138.035 3.21 + 148.0302 C2H2F2N6+ 3 148.0304 -1.33 + 155.0351 C8H3N4+ 2 155.0352 -0.62 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 51.0228 1920475.5 11 + 52.0181 1890676 11 + 63.0229 6119150.5 36 + 74.015 14225765 85 + 75.0229 18311902 110 + 76.0182 16291240 98 + 93.0135 12762891 76 + 99.0103 50448144 303 + 100.0181 165916864 999 + 101.0214 1314434.8 7 + 120.0244 6894139 41 + 127.029 13734402 82 + 138.0354 1931319.9 11 + 148.0302 9594958 57 + 155.0351 4008545.8 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002151.txt b/Eawag/MSBNK-Eawag-EQ10002151.txt new file mode 100644 index 00000000000..a25f05e41c9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002151.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10002151 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.139 min +MS$FOCUSED_ION: BASE_PEAK 447.156 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1562 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-02c2b2823777d0703d76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 447.1563 C21H19F4N6O- 1 447.1562 0.18 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 447.1563 6066771 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002152.txt b/Eawag/MSBNK-Eawag-EQ10002152.txt new file mode 100644 index 00000000000..80392a0704d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002152.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10002152 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.139 min +MS$FOCUSED_ION: BASE_PEAK 447.156 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1562 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0007-0190700000-5d28e71cbe20dd13965d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 174.0547 C8H6N4O- 2 174.0547 -0.33 + 191.0625 C5H7F2N5O- 2 191.0624 0.51 + 201.0466 C11H6FN2O- 4 201.047 -1.88 + 202.0596 C3H6F4N6- 3 202.0596 0.3 + 244.089 C8H10F2N6O- 5 244.089 0.32 + 419.1235 C19H15F4N6O- 1 419.1249 -3.23 + 447.1562 C21H19F4N6O- 1 447.1562 0.04 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 174.0547 14096.7 8 + 191.0625 276945 165 + 201.0466 87921.6 52 + 202.0596 174739.3 104 + 244.089 1675966.4 999 + 419.1235 163795.9 97 + 447.1562 1544072.8 920 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002153.txt b/Eawag/MSBNK-Eawag-EQ10002153.txt new file mode 100644 index 00000000000..a05c0a984d4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002153.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10002153 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.139 min +MS$FOCUSED_ION: BASE_PEAK 447.156 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1562 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0940000000-58d791472ee5197d49dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.0284 C5H3F3N3- 3 162.0285 -0.18 + 174.0547 C8H6N4O- 2 174.0547 -0.15 + 191.0625 C5H7F2N5O- 2 191.0624 0.43 + 201.0471 C11H6FN2O- 2 201.047 0.7 + 202.0593 C3H6F4N6- 3 202.0596 -1.43 + 244.089 C8H10F2N6O- 6 244.089 0.07 + 419.1246 C19H15F4N6O- 1 419.1249 -0.68 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 162.0284 339852.1 429 + 174.0547 49073.4 62 + 191.0625 790255.1 999 + 201.0471 86492.6 109 + 202.0593 120004.4 151 + 244.089 376891 476 + 419.1246 13212.9 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002154.txt b/Eawag/MSBNK-Eawag-EQ10002154.txt new file mode 100644 index 00000000000..983971cec92 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002154.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10002154 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.139 min +MS$FOCUSED_ION: BASE_PEAK 447.156 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1562 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uk9-0900000000-e80dd3d6c4cdb07561e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.011 C4HF2N2- 1 115.0113 -3.26 + 153.0457 C5H4FN5- 2 153.0456 0.45 + 154.0492 C5H7F3NO- 1 154.0485 4.61 + 162.0284 C5H3F3N3- 3 162.0285 -0.46 + 173.0519 C5H5F2N5- 2 173.0519 0.49 + 175.0481 C2H5F4N5- 2 175.0487 -3.4 + 191.0625 C5H7F2N5O- 2 191.0624 0.43 + 201.0465 C11H6FN2O- 4 201.047 -2.11 + 202.0593 C3H6F4N6- 3 202.0596 -1.13 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 115.011 31114.9 15 + 153.0457 1959061.6 999 + 154.0492 39528.5 20 + 162.0284 219789.6 112 + 173.0519 1064282.2 542 + 175.0481 14786.2 7 + 191.0625 411584.1 209 + 201.0465 28694.2 14 + 202.0593 21860.7 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002155.txt b/Eawag/MSBNK-Eawag-EQ10002155.txt new file mode 100644 index 00000000000..be48e1f2eb4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002155.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10002155 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.139 min +MS$FOCUSED_ION: BASE_PEAK 447.156 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1562 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-6d5cf5a3f392155d2a47 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0051 C4FN2- 1 95.0051 0.36 + 103.0301 CH2FN5- 2 103.03 0.92 + 115.0114 C4HF2N2- 1 115.0113 0.59 + 127.03 C3H2FN5- 2 127.03 -0.02 + 153.0457 C5H4FN5- 2 153.0456 0.45 + 154.0491 C5H7F3NO- 1 154.0485 4.01 + 162.0284 C5H3F3N3- 3 162.0285 -0.37 + 173.0519 C5H5F2N5- 2 173.0519 0.31 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 95.0051 14612.7 5 + 103.0301 35582.1 13 + 115.0114 61716.4 22 + 127.03 21550.1 8 + 153.0457 2684560.8 999 + 154.0491 54098.8 20 + 162.0284 120380.1 44 + 173.0519 204983.4 76 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002156.txt b/Eawag/MSBNK-Eawag-EQ10002156.txt new file mode 100644 index 00000000000..7311923c1a7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002156.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10002156 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.139 min +MS$FOCUSED_ION: BASE_PEAK 447.156 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1562 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-bce75a938f3d3129b65d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0052 C4FN2- 1 95.0051 0.92 + 103.03 CH2FN5- 2 103.03 0.62 + 115.0113 C4HF2N2- 1 115.0113 -0.54 + 127.03 C3H2FN5- 2 127.03 0.1 + 153.0457 C5H4FN5- 2 153.0456 0.36 + 173.0517 C5H5F2N5- 2 173.0519 -0.74 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 95.0052 36698.3 17 + 103.03 125832.1 58 + 115.0113 54253.8 25 + 127.03 99526.4 46 + 153.0457 2155628.5 999 + 173.0517 26882.9 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002157.txt b/Eawag/MSBNK-Eawag-EQ10002157.txt new file mode 100644 index 00000000000..b8e2ca6ef34 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002157.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10002157 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.139 min +MS$FOCUSED_ION: BASE_PEAK 447.156 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1562 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-c6857bd95a35a1a4d780 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0038 C3N- 1 50.0036 2.66 + 95.0048 C4FN2- 1 95.0051 -2.85 + 115.0115 C4HF2N2- 1 115.0113 1.91 + 115.0303 C7H3N2- 2 115.0302 1.46 + 153.0457 C5H4FN5- 2 153.0456 0.26 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 50.0038 8648.5 20 + 95.0048 41232.5 95 + 115.0115 19114.7 44 + 115.0303 16127.1 37 + 153.0457 431427.4 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002158.txt b/Eawag/MSBNK-Eawag-EQ10002158.txt new file mode 100644 index 00000000000..55753f62c91 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002158.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10002158 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.139 min +MS$FOCUSED_ION: BASE_PEAK 447.156 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1562 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-4900000000-a36529ae06d9be343422 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.69 + 65.0144 C3HN2- 1 65.0145 -1.4 + 74.0037 C5N- 1 74.0036 1.47 + 95.0052 C4FN2- 1 95.0051 1.48 + 103.03 CH2FN5- 2 103.03 0.7 + 115.0302 C7H3N2- 2 115.0302 0.26 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 50.0036 31431 159 + 65.0144 35654.6 180 + 74.0037 21794.9 110 + 95.0052 9457.5 47 + 103.03 197015.5 999 + 115.0302 15529.6 78 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002159.txt b/Eawag/MSBNK-Eawag-EQ10002159.txt new file mode 100644 index 00000000000..bcb0d5fcca9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002159.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10002159 +RECORD_TITLE: BI-5121; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100021 +CH$NAME: BI-5121 +CH$NAME: N-ethyl-3-fluoro-2-pyrimidin-2-yl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H20F4N6O +CH$EXACT_MASS: 448.16347214 +CH$SMILES: CCN([C@@H](C)CNC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(C(F)=CC=C1)C1=NC=CC=N1 +CH$IUPAC: InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 +CH$LINK: PUBCHEM CID:132022014 +CH$LINK: INCHIKEY MMHYOHYLSFWJJB-ZDUSSCGKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.139 min +MS$FOCUSED_ION: BASE_PEAK 447.156 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1562 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00vi-9400000000-4b40bde37316c4b97677 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -2.37 + 65.0145 C3HN2- 1 65.0145 -0.7 + 74.0035 C5N- 1 74.0036 -1.11 + 100.0195 C7H2N- 2 100.0193 2.34 + 127.03 C3H2FN5- 2 127.03 0.59 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 50.0035 32554.2 356 + 65.0145 73768.8 807 + 74.0035 74758.7 818 + 100.0195 7825.6 85 + 127.03 91208.3 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002201.txt b/Eawag/MSBNK-Eawag-EQ10002201.txt new file mode 100644 index 00000000000..faa306b0f07 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002201.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10002201 +RECORD_TITLE: BI-7273; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100022 +CH$NAME: BI-7273 +CH$NAME: 4-[4-[(Dimethylamino)methyl]-3,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One +CH$NAME: 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(=CC(OC)=C1CN(C)C)C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:118796358 +CH$LINK: INCHIKEY RBUYFHLQNPJMQM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.854 min +MS$FOCUSED_ION: BASE_PEAK 354.181 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0009000000-576180904a3b765a3afd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 309.1233 C18H17N2O3+ 1 309.1234 -0.3 + 354.1814 C20H24N3O3+ 1 354.1812 0.5 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 309.1233 478811008 999 + 354.1814 93639176 195 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002202.txt b/Eawag/MSBNK-Eawag-EQ10002202.txt new file mode 100644 index 00000000000..349cd839ccc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002202.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10002202 +RECORD_TITLE: BI-7273; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100022 +CH$NAME: BI-7273 +CH$NAME: 4-[4-[(Dimethylamino)methyl]-3,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One +CH$NAME: 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(=CC(OC)=C1CN(C)C)C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:118796358 +CH$LINK: INCHIKEY RBUYFHLQNPJMQM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.854 min +MS$FOCUSED_ION: BASE_PEAK 354.181 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0009000000-ae02fbc53a3646648a6a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 249.1021 C16H13N2O+ 1 249.1022 -0.47 + 267.1127 C16H15N2O2+ 1 267.1128 -0.21 + 297.124 C17H17N2O3+ 1 297.1234 2.12 + 309.1233 C18H17N2O3+ 1 309.1234 -0.11 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 249.1021 6128650.5 13 + 267.1127 6278655 13 + 297.124 1532895 3 + 309.1233 457657856 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002203.txt b/Eawag/MSBNK-Eawag-EQ10002203.txt new file mode 100644 index 00000000000..d48b42191d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002203.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10002203 +RECORD_TITLE: BI-7273; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100022 +CH$NAME: BI-7273 +CH$NAME: 4-[4-[(Dimethylamino)methyl]-3,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One +CH$NAME: 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(=CC(OC)=C1CN(C)C)C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:118796358 +CH$LINK: INCHIKEY RBUYFHLQNPJMQM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.854 min +MS$FOCUSED_ION: BASE_PEAK 354.181 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4j-0096000000-c1a712246034db4ec5c4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 234.0788 C15H10N2O+ 1 234.0788 0.14 + 238.0865 C15H12NO2+ 1 238.0863 1.18 + 249.1024 C16H13N2O+ 1 249.1022 0.44 + 252.1025 C16H14NO2+ 1 252.1019 2.38 + 264.0895 C16H12N2O2+ 1 264.0893 0.62 + 267.1128 C16H15N2O2+ 1 267.1128 -0.1 + 277.0972 C17H13N2O2+ 1 277.0972 0.24 + 278.1062 C17H14N2O2+ 1 278.105 4.25 + 279.1129 C17H15N2O2+ 1 279.1128 0.37 + 297.1239 C17H17N2O3+ 1 297.1234 1.71 + 309.1235 C18H17N2O3+ 1 309.1234 0.29 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 234.0788 16220706 89 + 238.0865 1313932.5 7 + 249.1024 116141232 642 + 252.1025 2461928.8 13 + 264.0895 57914304 320 + 267.1128 31379148 173 + 277.0972 1978143.4 10 + 278.1062 2158203.8 11 + 279.1129 12793630 70 + 297.1239 4007319 22 + 309.1235 180610080 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002204.txt b/Eawag/MSBNK-Eawag-EQ10002204.txt new file mode 100644 index 00000000000..f937ef180a4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002204.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ10002204 +RECORD_TITLE: BI-7273; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100022 +CH$NAME: BI-7273 +CH$NAME: 4-[4-[(Dimethylamino)methyl]-3,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One +CH$NAME: 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(=CC(OC)=C1CN(C)C)C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:118796358 +CH$LINK: INCHIKEY RBUYFHLQNPJMQM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.854 min +MS$FOCUSED_ION: BASE_PEAK 354.181 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01pk-0090000000-35254c0b06a82f5f9a2a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -1.5 + 194.0969 C14H12N+ 1 194.0964 2.24 + 197.0709 C12H9N2O+ 1 197.0709 -0.4 + 206.083 C14H10N2+ 1 206.0838 -4.09 + 220.075 C15H10NO+ 1 220.0757 -3.02 + 221.0713 C14H9N2O+ 1 221.0709 1.71 + 233.0714 C15H9N2O+ 1 233.0709 1.96 + 234.0787 C15H10N2O+ 1 234.0788 -0.25 + 235.0862 C15H11N2O+ 1 235.0866 -1.73 + 236.0944 C15H12N2O+ 1 236.0944 -0.03 + 238.0868 C15H12NO2+ 1 238.0863 2.14 + 247.0868 C16H11N2O+ 1 247.0866 1.04 + 248.0946 C16H12N2O+ 1 248.0944 0.93 + 249.1021 C16H13N2O+ 1 249.1022 -0.54 + 251.1181 C16H15N2O+ 1 251.1179 0.77 + 252.1016 C16H14NO2+ 1 252.1019 -1.26 + 263.0822 C16H11N2O2+ 1 263.0815 2.52 + 264.0893 C16H12N2O2+ 1 264.0893 0.04 + 267.1135 C16H15N2O2+ 1 267.1128 2.76 + 277.0967 C17H13N2O2+ 1 277.0972 -1.64 + 278.1063 C17H14N2O2+ 1 278.105 4.8 + 279.1137 C17H15N2O2+ 1 279.1128 3.1 + 309.1232 C18H17N2O3+ 1 309.1234 -0.5 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 67.0541 1420852 12 + 194.0969 2534615.2 22 + 197.0709 2109205.8 18 + 206.083 2290638 19 + 220.075 2513716 21 + 221.0713 9792064 85 + 233.0714 2841573.8 24 + 234.0787 94043360 816 + 235.0862 15257144 132 + 236.0944 8237344.5 71 + 238.0868 2680969.5 23 + 247.0868 3794981 32 + 248.0946 5896587.5 51 + 249.1021 115054080 999 + 251.1181 5031935.5 43 + 252.1016 2523063.2 21 + 263.0822 3446774.8 29 + 264.0893 109294704 948 + 267.1135 6228441.5 54 + 277.0967 2675867.2 23 + 278.1063 1585210.9 13 + 279.1137 4292183 37 + 309.1232 9892507 85 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002205.txt b/Eawag/MSBNK-Eawag-EQ10002205.txt new file mode 100644 index 00000000000..13ebf1c30aa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002205.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ10002205 +RECORD_TITLE: BI-7273; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100022 +CH$NAME: BI-7273 +CH$NAME: 4-[4-[(Dimethylamino)methyl]-3,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One +CH$NAME: 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(=CC(OC)=C1CN(C)C)C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:118796358 +CH$LINK: INCHIKEY RBUYFHLQNPJMQM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.854 min +MS$FOCUSED_ION: BASE_PEAK 354.181 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001r-0090000000-3fc0bc0496ccdab42dc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0545 C7H7+ 1 91.0542 2.69 + 179.0738 C13H9N+ 1 179.073 4.51 + 180.0805 C13H10N+ 1 180.0808 -1.69 + 194.0964 C14H12N+ 1 194.0964 -0.2 + 195.0677 C13H9NO+ 1 195.0679 -1.08 + 205.0761 C14H9N2+ 1 205.076 0.49 + 206.0835 C14H10N2+ 1 206.0838 -1.72 + 207.0686 C14H9NO+ 1 207.0679 3.71 + 207.0918 C14H11N2+ 1 207.0917 0.36 + 208.075 C14H10NO+ 1 208.0757 -3.34 + 208.0987 C14H12N2+ 1 208.0995 -3.81 + 210.0914 C14H12NO+ 1 210.0913 0.28 + 219.0921 C15H11N2+ 1 219.0917 1.94 + 220.0754 C15H10NO+ 1 220.0757 -1.36 + 221.0708 C14H9N2O+ 1 221.0709 -0.5 + 233.0708 C15H9N2O+ 1 233.0709 -0.66 + 234.0788 C15H10N2O+ 1 234.0788 0.07 + 235.0865 C15H11N2O+ 1 235.0866 -0.24 + 236.0939 C15H12N2O+ 1 236.0944 -1.97 + 247.0859 C16H11N2O+ 1 247.0866 -2.73 + 248.0945 C16H12N2O+ 1 248.0944 0.43 + 249.102 C16H13N2O+ 1 249.1022 -1.09 + 263.0815 C16H11N2O2+ 1 263.0815 -0.03 + 264.0893 C16H12N2O2+ 1 264.0893 -0.19 + 277.0977 C17H13N2O2+ 1 277.0972 2 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 91.0545 1119893.5 10 + 179.0738 1678010.4 16 + 180.0805 6279548.5 59 + 194.0964 2849580 27 + 195.0677 959291.4 9 + 205.0761 8334449 79 + 206.0835 12472181 118 + 207.0686 1186786.2 11 + 207.0918 3890820 37 + 208.075 1413348.4 13 + 208.0987 1820747.6 17 + 210.0914 2449284 23 + 219.0921 2140494.2 20 + 220.0754 2545767.8 24 + 221.0708 37036396 353 + 233.0708 9771649 93 + 234.0788 104735200 999 + 235.0865 48526176 462 + 236.0939 13448268 128 + 247.0859 5613008.5 53 + 248.0945 5058080 48 + 249.102 20846572 198 + 263.0815 6332956 60 + 264.0893 41152280 392 + 277.0977 1334057.1 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002206.txt b/Eawag/MSBNK-Eawag-EQ10002206.txt new file mode 100644 index 00000000000..c929199b62b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002206.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Eawag-EQ10002206 +RECORD_TITLE: BI-7273; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100022 +CH$NAME: BI-7273 +CH$NAME: 4-[4-[(Dimethylamino)methyl]-3,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One +CH$NAME: 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(=CC(OC)=C1CN(C)C)C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:118796358 +CH$LINK: INCHIKEY RBUYFHLQNPJMQM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.854 min +MS$FOCUSED_ION: BASE_PEAK 354.181 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05ar-0190000000-f48d9974e16949f9b829 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0543 C5H7+ 1 67.0542 0.55 + 152.0623 C12H8+ 1 152.0621 1.76 + 153.0702 C12H9+ 1 153.0699 2.06 + 166.0652 C12H8N+ 1 166.0651 0.16 + 167.0729 C12H9N+ 1 167.073 -0.1 + 178.0649 C13H8N+ 1 178.0651 -1.4 + 179.0729 C13H9N+ 1 179.073 -0.35 + 180.0814 C13H10N+ 1 180.0808 3.73 + 181.0891 C13H11N+ 1 181.0886 2.71 + 194.0964 C14H12N+ 1 194.0964 0.04 + 195.0675 C13H9NO+ 1 195.0679 -1.62 + 197.0711 C12H9N2O+ 1 197.0709 0.61 + 205.0759 C14H9N2+ 1 205.076 -0.85 + 206.0604 C14H8NO+ 1 206.06 1.79 + 206.0836 C14H10N2+ 1 206.0838 -1.28 + 207.068 C14H9NO+ 1 207.0679 0.54 + 207.0915 C14H11N2+ 1 207.0917 -0.67 + 208.0758 C14H10NO+ 1 208.0757 0.33 + 219.0552 C14H7N2O+ 1 219.0553 -0.46 + 219.0921 C15H11N2+ 1 219.0917 1.73 + 221.0709 C14H9N2O+ 1 221.0709 -0.15 + 233.0709 C15H9N2O+ 1 233.0709 -0.2 + 234.0788 C15H10N2O+ 1 234.0788 0.33 + 235.0866 C15H11N2O+ 1 235.0866 0.22 + 236.0947 C15H12N2O+ 1 236.0944 1.07 + 247.0866 C16H11N2O+ 1 247.0866 0.05 + 248.0944 C16H12N2O+ 1 248.0944 -0.18 + 249.1029 C16H13N2O+ 1 249.1022 2.65 + 264.0883 C16H12N2O2+ 1 264.0893 -3.89 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 67.0543 977999.1 15 + 152.0623 2379334 36 + 153.0702 2694562.2 41 + 166.0652 3664714.2 56 + 167.0729 3500074.2 54 + 178.0649 1375823 21 + 179.0729 5304307.5 81 + 180.0814 7613040 117 + 181.0891 2213325.5 34 + 194.0964 1674083.6 25 + 195.0675 3508103.2 54 + 197.0711 9858442 152 + 205.0759 27776190 428 + 206.0604 1370933.8 21 + 206.0836 18873904 291 + 207.068 3115897.2 48 + 207.0915 6659886 102 + 208.0758 1329693.8 20 + 219.0552 2543119 39 + 219.0921 2586880 39 + 221.0709 53722312 829 + 233.0709 21064198 325 + 234.0788 57659844 890 + 235.0866 64683744 999 + 236.0947 5326474.5 82 + 247.0866 6203513 95 + 248.0944 3247063 50 + 249.1029 2458602.8 37 + 264.0883 6681322 103 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002207.txt b/Eawag/MSBNK-Eawag-EQ10002207.txt new file mode 100644 index 00000000000..f7f536dafdd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002207.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ10002207 +RECORD_TITLE: BI-7273; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100022 +CH$NAME: BI-7273 +CH$NAME: 4-[4-[(Dimethylamino)methyl]-3,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One +CH$NAME: 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(=CC(OC)=C1CN(C)C)C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:118796358 +CH$LINK: INCHIKEY RBUYFHLQNPJMQM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.854 min +MS$FOCUSED_ION: BASE_PEAK 354.181 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0596-0970000000-a46814f49cfeea388b58 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.27 + 115.0545 C9H7+ 1 115.0542 2.1 + 139.0543 C11H7+ 1 139.0542 0.2 + 140.0495 C10H6N+ 1 140.0495 0.34 + 140.0617 C11H8+ 1 140.0621 -2.62 + 151.0542 C12H7+ 1 151.0542 0.14 + 152.0622 C12H8+ 1 152.0621 0.75 + 153.0695 C12H9+ 1 153.0699 -2.53 + 154.0648 C11H8N+ 1 154.0651 -2.28 + 155.0606 C10H7N2+ 1 155.0604 1.51 + 164.0495 C12H6N+ 1 164.0495 0.41 + 166.0651 C12H8N+ 1 166.0651 -0.3 + 167.0728 C12H9N+ 1 167.073 -1.1 + 170.0597 C11H8NO+ 1 170.06 -2.24 + 177.0576 C13H7N+ 1 177.0573 1.68 + 178.0648 C13H8N+ 1 178.0651 -1.65 + 180.0809 C13H10N+ 1 180.0808 0.6 + 190.0653 C14H8N+ 1 190.0651 1.18 + 191.0585 C10H9NO3+ 1 191.0577 4.13 + 192.0675 C13H8N2+ 1 192.0682 -3.64 + 194.0602 C13H8NO+ 1 194.06 0.63 + 197.0707 C12H9N2O+ 1 197.0709 -1.41 + 203.0607 C14H7N2+ 1 203.0604 1.52 + 204.0683 C14H8N2+ 1 204.0682 0.4 + 205.0759 C14H9N2+ 1 205.076 -0.55 + 206.0597 C14H8NO+ 1 206.06 -1.77 + 206.0837 C14H10N2+ 1 206.0838 -0.68 + 207.0908 C14H11N2+ 1 207.0917 -4.13 + 218.0836 C15H10N2+ 1 218.0838 -1 + 219.0549 C14H7N2O+ 1 219.0553 -1.85 + 220.0628 C14H8N2O+ 1 220.0631 -1.48 + 221.0709 C14H9N2O+ 1 221.0709 -0.08 + 233.0706 C15H9N2O+ 1 233.0709 -1.51 + 234.0784 C15H10N2O+ 1 234.0788 -1.43 + 235.0868 C15H11N2O+ 1 235.0866 1 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 65.0386 1327555.6 33 + 115.0545 3662985.2 93 + 139.0543 9860718 252 + 140.0495 4932442 126 + 140.0617 1404682.9 35 + 151.0542 5611994 143 + 152.0622 11220359 287 + 153.0695 2497932.5 63 + 154.0648 1923717.8 49 + 155.0606 1553664.2 39 + 164.0495 4053484 103 + 166.0651 20601286 527 + 167.0728 2937036.8 75 + 170.0597 2460729.8 63 + 177.0576 4470775.5 114 + 178.0648 13447433 344 + 180.0809 9392299 240 + 190.0653 2946678.2 75 + 191.0585 14216485 364 + 192.0675 27288708 698 + 194.0602 3707617.5 94 + 197.0707 4012636.2 102 + 203.0607 1779423.9 45 + 204.0683 1505109 38 + 205.0759 39012512 999 + 206.0597 2554675 65 + 206.0837 7917667 202 + 207.0908 4246579 108 + 218.0836 1667786.1 42 + 219.0549 2233717 57 + 220.0628 11736589 300 + 221.0709 16093002 412 + 233.0706 10871226 278 + 234.0784 6033292 154 + 235.0868 13324575 341 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002208.txt b/Eawag/MSBNK-Eawag-EQ10002208.txt new file mode 100644 index 00000000000..efa3e4c1ad4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002208.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ10002208 +RECORD_TITLE: BI-7273; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100022 +CH$NAME: BI-7273 +CH$NAME: 4-[4-[(Dimethylamino)methyl]-3,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One +CH$NAME: 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(=CC(OC)=C1CN(C)C)C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:118796358 +CH$LINK: INCHIKEY RBUYFHLQNPJMQM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.854 min +MS$FOCUSED_ION: BASE_PEAK 354.181 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0hif-0900000000-22ee9343c7a4d88a45a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0389 C7H5+ 1 89.0386 3.27 + 95.0493 C6H7O+ 1 95.0491 2.02 + 113.0386 C9H5+ 1 113.0386 -0.04 + 115.0541 C9H7+ 1 115.0542 -0.88 + 125.039 C10H5+ 1 125.0386 3.02 + 126.0466 C10H6+ 1 126.0464 1.37 + 127.0541 C10H7+ 1 127.0542 -1.09 + 128.0499 C9H6N+ 1 128.0495 3.36 + 128.0617 C10H8+ 1 128.0621 -2.98 + 137.0387 C11H5+ 1 137.0386 0.85 + 138.0464 C11H6+ 1 138.0464 0.3 + 139.0542 C11H7+ 1 139.0542 -0.46 + 140.0494 C10H6N+ 1 140.0495 -0.75 + 140.0618 C11H8+ 1 140.0621 -1.97 + 150.0464 C12H6+ 1 150.0464 -0.08 + 151.0415 C11H5N+ 1 151.0417 -1.06 + 151.0544 C12H7+ 1 151.0542 1.35 + 152.049 C11H6N+ 1 152.0495 -2.84 + 152.0622 C12H8+ 1 152.0621 0.85 + 153.0575 C11H7N+ 1 153.0573 0.98 + 154.0656 C11H8N+ 1 154.0651 2.87 + 155.0604 C10H7N2+ 1 155.0604 0.33 + 163.0542 C13H7+ 1 163.0542 -0.19 + 164.0492 C12H6N+ 1 164.0495 -1.64 + 165.0567 C12H7N+ 1 165.0573 -3.83 + 166.0655 C12H8N+ 1 166.0651 2 + 167.0732 C12H9N+ 1 167.073 1.54 + 168.0675 C11H8N2+ 1 168.0682 -4.06 + 169.0646 C12H9O+ 1 169.0648 -0.84 + 170.0603 C11H8NO+ 1 170.06 1.26 + 177.0574 C13H7N+ 1 177.0573 0.65 + 178.0657 C13H8N+ 1 178.0651 3.23 + 180.0816 C13H10N+ 1 180.0808 4.41 + 190.0652 C14H8N+ 1 190.0651 0.21 + 192.0677 C13H8N2+ 1 192.0682 -2.52 + 193.076 C13H9N2+ 1 193.076 -0.04 + 194.0607 C13H8NO+ 1 194.06 3.46 + 203.0605 C14H7N2+ 1 203.0604 0.54 + 204.0684 C14H8N2+ 1 204.0682 0.78 + 205.0763 C14H9N2+ 1 205.076 1.23 + 206.0838 C14H10N2+ 1 206.0838 -0.02 + 219.0549 C14H7N2O+ 1 219.0553 -1.99 + 220.063 C14H8N2O+ 1 220.0631 -0.65 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 89.0389 1888189.4 76 + 95.0493 1306826.9 52 + 113.0386 2357000.8 95 + 115.0541 5515647.5 222 + 125.039 3382122 136 + 126.0466 1433929.2 57 + 127.0541 2815232.2 113 + 128.0499 1602362 64 + 128.0617 2118675.2 85 + 137.0387 2410067.8 97 + 138.0464 3713839 149 + 139.0542 24766056 999 + 140.0494 12279803 495 + 140.0618 1856569.4 74 + 150.0464 6575576.5 265 + 151.0415 1550291.6 62 + 151.0544 9701618 391 + 152.049 2364013.5 95 + 152.0622 18382366 741 + 153.0575 3130438.8 126 + 154.0656 2954773.2 119 + 155.0604 3357549.2 135 + 163.0542 1465234.2 59 + 164.0492 21232672 856 + 165.0567 8318953 335 + 166.0655 12010311 484 + 167.0732 2382244.8 96 + 168.0675 1806680.1 72 + 169.0646 10961412 442 + 170.0603 3671508.5 148 + 177.0574 9783842 394 + 178.0657 11302347 455 + 180.0816 2170476.5 87 + 190.0652 2609676.5 105 + 192.0677 18358386 740 + 193.076 2043841.9 82 + 194.0607 2074068 83 + 203.0605 1951748.2 78 + 204.0684 2120808.8 85 + 205.0763 14024453 565 + 206.0838 1708145.5 68 + 219.0549 1513709.6 61 + 220.063 2443296.8 98 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002209.txt b/Eawag/MSBNK-Eawag-EQ10002209.txt new file mode 100644 index 00000000000..4a010cf7098 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002209.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ10002209 +RECORD_TITLE: BI-7273; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100022 +CH$NAME: BI-7273 +CH$NAME: 4-[4-[(Dimethylamino)methyl]-3,5-Dimethoxy-Phenyl]-2-Methyl-2,7-Naphthyridin-1-One +CH$NAME: 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N3O3 +CH$EXACT_MASS: 353.173941596 +CH$SMILES: COC1=CC(=CC(OC)=C1CN(C)C)C1=CN(C)C(=O)C2=C1C=CN=C2 +CH$IUPAC: InChI=1S/C20H23N3O3/c1-22(2)11-17-18(25-4)8-13(9-19(17)26-5)16-12-23(3)20(24)15-10-21-7-6-14(15)16/h6-10,12H,11H2,1-5H3 +CH$LINK: PUBCHEM CID:118796358 +CH$LINK: INCHIKEY RBUYFHLQNPJMQM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-383 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.854 min +MS$FOCUSED_ION: BASE_PEAK 354.181 +MS$FOCUSED_ION: PRECURSOR_M/Z 354.1812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gw0-0900000000-f521518cee434911a6b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.91 + 77.0387 C6H5+ 1 77.0386 2.07 + 89.0387 C7H5+ 1 89.0386 1.04 + 95.0492 C6H7O+ 1 95.0491 0.42 + 113.0387 C9H5+ 1 113.0386 1.04 + 115.0542 C9H7+ 1 115.0542 -0.28 + 125.0387 C10H5+ 1 125.0386 0.64 + 126.0465 C10H6+ 1 126.0464 0.58 + 127.054 C10H7+ 1 127.0542 -1.75 + 128.0501 C9H6N+ 1 128.0495 4.67 + 128.0624 C10H8+ 1 128.0621 2.74 + 129.0449 C8H5N2+ 1 129.0447 1.36 + 137.0386 C11H5+ 1 137.0386 -0.15 + 138.0466 C11H6+ 1 138.0464 1.41 + 139.0543 C11H7+ 1 139.0542 0.53 + 140.0494 C10H6N+ 1 140.0495 -0.75 + 140.0616 C11H8+ 1 140.0621 -3.39 + 150.0467 C12H6+ 1 150.0464 1.75 + 151.0415 C11H5N+ 1 151.0417 -1.16 + 152.049 C11H6N+ 1 152.0495 -3.24 + 152.0622 C12H8+ 1 152.0621 0.85 + 153.0574 C11H7N+ 1 153.0573 0.58 + 155.0603 C10H7N2+ 1 155.0604 -0.36 + 163.0545 C13H7+ 1 163.0542 1.59 + 164.0493 C12H6N+ 1 164.0495 -1.18 + 165.0579 C12H7N+ 1 165.0573 3.93 + 166.0652 C12H8N+ 1 166.0651 0.25 + 169.065 C12H9O+ 1 169.0648 1.14 + 177.0576 C13H7N+ 1 177.0573 1.51 + 192.0678 C13H8N2+ 1 192.0682 -1.97 + 194.0596 C13H8NO+ 1 194.06 -2.12 + 205.0757 C14H9N2+ 1 205.076 -1.82 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 65.0386 2912736 107 + 77.0387 5163337.5 189 + 89.0387 8544164 314 + 95.0492 3643639.5 133 + 113.0387 7835799 288 + 115.0542 6587778.5 242 + 125.0387 3560069.5 130 + 126.0465 6819937.5 250 + 127.054 1923218.5 70 + 128.0501 1947036.8 71 + 128.0624 1938262.6 71 + 129.0449 1876446.5 68 + 137.0386 7969647.5 292 + 138.0466 9231121 339 + 139.0543 24858126 913 + 140.0494 11823105 434 + 140.0616 1550237.8 56 + 150.0467 13658830 502 + 151.0415 3349983 123 + 152.049 1098025.2 40 + 152.0622 12363305 454 + 153.0574 1372234.8 50 + 155.0603 2463344.8 90 + 163.0545 3699826.8 136 + 164.0493 27173854 999 + 165.0579 5024019 184 + 166.0652 2850979.5 104 + 169.065 11267724 414 + 177.0576 10205986 375 + 192.0678 3800877.5 139 + 194.0596 2020303.4 74 + 205.0757 3698567.5 135 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002501.txt b/Eawag/MSBNK-Eawag-EQ10002501.txt new file mode 100644 index 00000000000..c82f7903d22 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002501.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10002501 +RECORD_TITLE: BI-2049; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100025 +CH$NAME: BI-2049 +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H17F4N5O +CH$EXACT_MASS: 503.136923044 +CH$SMILES: FC1=C(C=CC(=C1)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C27H17F4N5O/c28-22-13-18(8-10-21(22)17-5-2-1-3-6-17)26(37)34-25-11-9-20(16-33-25)36-24(27(29,30)31)14-23(35-36)19-7-4-12-32-15-19/h1-16H,(H,33,34,37) +CH$LINK: PUBCHEM CID:57861719 +CH$LINK: INCHIKEY QPQWTXYSJPGPST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.060 min +MS$FOCUSED_ION: BASE_PEAK 504.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.1442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0000090000-cea1a07bc371fcdb6589 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 504.1443 C27H18F4N5O+ 1 504.1442 0.17 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 504.1443 16412563 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002502.txt b/Eawag/MSBNK-Eawag-EQ10002502.txt new file mode 100644 index 00000000000..c58671e1cb0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002502.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10002502 +RECORD_TITLE: BI-2049; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100025 +CH$NAME: BI-2049 +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H17F4N5O +CH$EXACT_MASS: 503.136923044 +CH$SMILES: FC1=C(C=CC(=C1)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C27H17F4N5O/c28-22-13-18(8-10-21(22)17-5-2-1-3-6-17)26(37)34-25-11-9-20(16-33-25)36-24(27(29,30)31)14-23(35-36)19-7-4-12-32-15-19/h1-16H,(H,33,34,37) +CH$LINK: PUBCHEM CID:57861719 +CH$LINK: INCHIKEY QPQWTXYSJPGPST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.060 min +MS$FOCUSED_ION: BASE_PEAK 504.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.1442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0000090000-25a2d5027dfab2d754e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 199.0552 C8H7F2N3O+ 2 199.0552 0.33 + 307.0791 C22H10FN+ 4 307.0792 -0.31 + 486.134 C27H16F4N5+ 1 486.1336 0.71 + 504.1441 C27H18F4N5O+ 1 504.1442 -0.2 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 199.0552 403237.4 26 + 307.0791 56291.9 3 + 486.134 247906.2 16 + 504.1441 14954588 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002503.txt b/Eawag/MSBNK-Eawag-EQ10002503.txt new file mode 100644 index 00000000000..984cac4ed88 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002503.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ10002503 +RECORD_TITLE: BI-2049; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100025 +CH$NAME: BI-2049 +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H17F4N5O +CH$EXACT_MASS: 503.136923044 +CH$SMILES: FC1=C(C=CC(=C1)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C27H17F4N5O/c28-22-13-18(8-10-21(22)17-5-2-1-3-6-17)26(37)34-25-11-9-20(16-33-25)36-24(27(29,30)31)14-23(35-36)19-7-4-12-32-15-19/h1-16H,(H,33,34,37) +CH$LINK: PUBCHEM CID:57861719 +CH$LINK: INCHIKEY QPQWTXYSJPGPST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.060 min +MS$FOCUSED_ION: BASE_PEAK 504.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.1442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0001090000-3b83dd45620fc00355e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.0604 C12H8F+ 2 171.0605 -0.19 + 289.0702 C19H9F2N+ 4 289.0698 1.39 + 305.0877 C14H10F3N5+ 2 305.0883 -1.85 + 307.0802 C14H10F3N4O+ 4 307.0801 0.1 + 486.1343 C27H16F4N5+ 1 486.1336 1.28 + 504.1444 C27H18F4N5O+ 1 504.1442 0.35 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 171.0604 233149.2 38 + 289.0702 149409.9 24 + 305.0877 54634.9 8 + 307.0802 1226611.9 201 + 486.1343 332732.5 54 + 504.1444 6071717 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002504.txt b/Eawag/MSBNK-Eawag-EQ10002504.txt new file mode 100644 index 00000000000..6f15a523382 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002504.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ10002504 +RECORD_TITLE: BI-2049; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100025 +CH$NAME: BI-2049 +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H17F4N5O +CH$EXACT_MASS: 503.136923044 +CH$SMILES: FC1=C(C=CC(=C1)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C27H17F4N5O/c28-22-13-18(8-10-21(22)17-5-2-1-3-6-17)26(37)34-25-11-9-20(16-33-25)36-24(27(29,30)31)14-23(35-36)19-7-4-12-32-15-19/h1-16H,(H,33,34,37) +CH$LINK: PUBCHEM CID:57861719 +CH$LINK: INCHIKEY QPQWTXYSJPGPST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.060 min +MS$FOCUSED_ION: BASE_PEAK 504.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.1442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006t-0912000000-a70657680a5254857581 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0494 C7H6N+ 2 104.0495 -0.57 + 105.0446 C6H5N2+ 2 105.0447 -0.74 + 151.0547 C12H7+ 4 151.0542 3.07 + 156.0555 C9H6N3+ 2 156.0556 -0.82 + 166.0469 C9H6F2N+ 3 166.0463 3.83 + 169.0645 C7H8FN3O+ 2 169.0646 -0.65 + 170.0527 C12H7F+ 2 170.0526 0.24 + 171.0604 C12H8F+ 2 171.0605 -0.37 + 189.0709 C7H9F2N3O+ 2 189.0708 0.52 + 193.0638 C9H9F4+ 4 193.0635 1.81 + 199.0546 C8H7F2N3O+ 4 199.0552 -2.74 + 209.0813 C12H9N4+ 2 209.0822 -4.19 + 214.0587 C9H7F3N3+ 2 214.0587 0.12 + 236.093 C13H10N5+ 2 236.0931 -0.35 + 242.052 C13H6F2N3+ 2 242.0524 -1.62 + 249.0569 C14H6FN4+ 2 249.0571 -0.77 + 252.0746 C17H10F2+ 4 252.0745 0.17 + 267.0673 C14H8FN4O+ 4 267.0677 -1.23 + 269.0634 C14H7F2N4+ 4 269.0633 0.27 + 279.0859 C18H11F2N+ 4 279.0854 1.65 + 289.0698 C19H9F2N+ 4 289.0698 0.02 + 304.0809 C19H10F2N2+ 4 304.0807 0.94 + 305.0883 C14H10F3N5+ 4 305.0883 -0.04 + 307.0802 C14H10F3N4O+ 4 307.0801 0.1 + 332.0755 C20H10F2N2O+ 4 332.0756 -0.1 + 486.1335 C27H16F4N5+ 1 486.1336 -0.23 + 504.1433 C27H18F4N5O+ 1 504.1442 -1.77 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 104.0494 32410.6 7 + 105.0446 39563.5 9 + 151.0547 46562 10 + 156.0555 23160.2 5 + 166.0469 14745.2 3 + 169.0645 71105.4 16 + 170.0527 615963.6 145 + 171.0604 2138165.5 504 + 189.0709 69923 16 + 193.0638 39656.5 9 + 199.0546 4230645 999 + 209.0813 27082.7 6 + 214.0587 176304 41 + 236.093 29145.4 6 + 242.052 64814.7 15 + 249.0569 156318 36 + 252.0746 65560.3 15 + 267.0673 38958.7 9 + 269.0634 157669.7 37 + 279.0859 221971.4 52 + 289.0698 147287.6 34 + 304.0809 88811.8 20 + 305.0883 138159.8 32 + 307.0802 1442348 340 + 332.0755 148376.4 35 + 486.1335 28364.9 6 + 504.1433 262164.4 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002505.txt b/Eawag/MSBNK-Eawag-EQ10002505.txt new file mode 100644 index 00000000000..6b480333ff7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002505.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ10002505 +RECORD_TITLE: BI-2049; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100025 +CH$NAME: BI-2049 +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H17F4N5O +CH$EXACT_MASS: 503.136923044 +CH$SMILES: FC1=C(C=CC(=C1)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C27H17F4N5O/c28-22-13-18(8-10-21(22)17-5-2-1-3-6-17)26(37)34-25-11-9-20(16-33-25)36-24(27(29,30)31)14-23(35-36)19-7-4-12-32-15-19/h1-16H,(H,33,34,37) +CH$LINK: PUBCHEM CID:57861719 +CH$LINK: INCHIKEY QPQWTXYSJPGPST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.060 min +MS$FOCUSED_ION: BASE_PEAK 504.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.1442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0910000000-19877c1b6e65a14b87cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0492 FH5N4+ 2 80.0493 -0.59 + 104.0494 C7H6N+ 2 104.0495 -0.72 + 105.0448 C6H5N2+ 2 105.0447 0.49 + 106.053 C6H6N2+ 1 106.0525 4.24 + 151.0542 C12H7+ 2 151.0542 -0.07 + 152.0616 C7H7FN3+ 2 152.0619 -1.55 + 154.0652 C11H8N+ 2 154.0651 0.29 + 156.0553 C9H6N3+ 2 156.0556 -1.99 + 166.0464 C9H6F2N+ 3 166.0463 0.7 + 170.0526 C12H7F+ 2 170.0526 -0.3 + 171.0604 C12H8F+ 2 171.0605 -0.55 + 179.0424 CH5F4N5O+ 2 179.0425 -0.15 + 179.0604 C12H7N2+ 2 179.0604 0.26 + 181.0764 C9H10FN2O+ 4 181.0772 -4.17 + 185.0462 C6H7F4NO+ 2 185.0458 2.25 + 189.0703 C7H9F2N3O+ 4 189.0708 -2.71 + 193.0632 C12H7N3+ 2 193.0634 -1.21 + 194.0523 C9H6F2N3+ 2 194.0524 -0.88 + 194.072 C9H10F4+ 4 194.0713 3.71 + 197.0505 C7H5F2N5+ 2 197.0508 -1.18 + 199.0541 C11H6FN3+ 2 199.054 0.25 + 212.0617 C12H7FN3+ 2 212.0619 -0.55 + 226.0585 C10H7F3N3+ 2 226.0587 -0.77 + 236.0922 C13H10N5+ 2 236.0931 -3.52 + 238.0597 C8H8F4N3O+ 4 238.0598 -0.57 + 242.0522 C13H6F2N3+ 2 242.0524 -1.12 + 250.0585 C12H7F3N3+ 2 250.0587 -0.77 + 257.0643 C18H8FN+ 4 257.0635 2.81 + 267.0678 C14H8FN4O+ 4 267.0677 0.37 + 277.0694 C13H8F3N4+ 3 277.0696 -0.5 + 279.0854 C18H11F2N+ 4 279.0854 0.01 + 304.0808 C19H10F2N2+ 4 304.0807 0.54 + 332.0761 C20H10F2N2O+ 3 332.0756 1.55 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 80.0492 31701 11 + 104.0494 71065.5 26 + 105.0448 91181.2 34 + 106.053 13649.6 5 + 151.0542 202091.2 75 + 152.0616 41442.6 15 + 154.0652 16643.2 6 + 156.0553 130000.6 48 + 166.0464 87276.2 32 + 170.0526 2285214.5 856 + 171.0604 2664975.5 999 + 179.0424 28671.7 10 + 179.0604 138631.1 51 + 181.0764 73316.1 27 + 185.0462 16032.8 6 + 189.0703 38833.4 14 + 193.0632 66955.8 25 + 194.0523 32647.3 12 + 194.072 27529.4 10 + 197.0505 30262.4 11 + 199.0541 959312.2 359 + 212.0617 34524.1 12 + 226.0585 52121.7 19 + 236.0922 38794.9 14 + 238.0597 26281.7 9 + 242.0522 95790.4 35 + 250.0585 56731.5 21 + 257.0643 122387.4 45 + 267.0678 20197.6 7 + 277.0694 477251.7 178 + 279.0854 366819 137 + 304.0808 169087.5 63 + 332.0761 42514.9 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002506.txt b/Eawag/MSBNK-Eawag-EQ10002506.txt new file mode 100644 index 00000000000..522876b5be8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002506.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-Eawag-EQ10002506 +RECORD_TITLE: BI-2049; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100025 +CH$NAME: BI-2049 +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H17F4N5O +CH$EXACT_MASS: 503.136923044 +CH$SMILES: FC1=C(C=CC(=C1)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C27H17F4N5O/c28-22-13-18(8-10-21(22)17-5-2-1-3-6-17)26(37)34-25-11-9-20(16-33-25)36-24(27(29,30)31)14-23(35-36)19-7-4-12-32-15-19/h1-16H,(H,33,34,37) +CH$LINK: PUBCHEM CID:57861719 +CH$LINK: INCHIKEY QPQWTXYSJPGPST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.060 min +MS$FOCUSED_ION: BASE_PEAK 504.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.1442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0920000000-7a3fba8820c7ad525fdf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0338 C5H4N+ 2 78.0338 -0.42 + 79.0416 C5H5N+ 2 79.0417 -0.75 + 80.0494 FH5N4+ 2 80.0493 1.23 + 96.0445 FH5N4O+ 2 96.0442 3.49 + 104.0494 C7H6N+ 2 104.0495 -0.79 + 105.0447 C6H5N2+ 2 105.0447 -0.16 + 106.0525 C6H6N2+ 2 106.0525 -0.94 + 117.0572 C3H6FN4+ 2 117.0571 0.56 + 129.0448 C8H5N2+ 2 129.0447 0.65 + 131.0604 C8H7N2+ 2 131.0604 -0.16 + 147.0557 C8H7N2O+ 2 147.0553 2.57 + 152.0616 C7H7FN3+ 2 152.0619 -1.34 + 154.0656 C11H8N+ 4 154.0651 3.07 + 155.0603 C10H7N2+ 2 155.0604 -0.17 + 156.0555 C9H6N3+ 2 156.0556 -1.11 + 166.0461 C9H6F2N+ 2 166.0463 -1.23 + 169.0451 C12H6F+ 4 169.0448 2.03 + 169.0646 C7H8FN3O+ 2 169.0646 -0.02 + 170.0525 C12H7F+ 2 170.0526 -0.57 + 179.0416 CH5F4N5O+ 3 179.0425 -4.84 + 179.0604 C12H7N2+ 2 179.0604 -0.08 + 181.0763 C9H10FN2O+ 4 181.0772 -4.59 + 183.0792 C8H11F4+ 2 183.0791 0.52 + 186.0521 C4H6F4N4+ 2 186.0523 -1.28 + 193.0638 C9H9F4+ 3 193.0635 1.42 + 194.0515 C9H6F2N3+ 1 194.0524 -4.73 + 194.0713 C9H10F4+ 2 194.0713 0.09 + 197.051 C12H6FN2+ 3 197.051 0.44 + 199.053 C11H6FN3+ 1 199.054 -4.97 + 208.0743 C12H8N4+ 2 208.0743 -0.04 + 209.0817 C12H9N4+ 2 209.0822 -2.36 + 212.0617 C12H7FN3+ 2 212.0619 -0.91 + 214.0584 C9H7F3N3+ 2 214.0587 -1.02 + 219.0662 C13H7N4+ 2 219.0665 -1.58 + 224.0438 C15H6F2+ 4 224.0432 2.46 + 238.0599 C8H8F4N3O+ 3 238.0598 0.26 + 242.0525 C13H6F2N3+ 3 242.0524 0.4 + 249.0572 C14H6FN4+ 4 249.0571 0.4 + 250.0586 C12H7F3N3+ 3 250.0587 -0.4 + 252.0745 C17H10F2+ 4 252.0745 -0.2 + 257.0636 C18H8FN+ 4 257.0635 0.2 + 276.0608 C13H7F3N4+ 2 276.0617 -3.56 + 277.0693 C13H8F3N4+ 3 277.0696 -0.83 + 307.0794 C22H10FN+ 4 307.0792 0.68 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 78.0338 49508.8 13 + 79.0416 185847.5 49 + 80.0494 31326.8 8 + 96.0445 45864.7 12 + 104.0494 105409.1 28 + 105.0447 138096.9 37 + 106.0525 14866.6 3 + 117.0572 98317.9 26 + 129.0448 29975 8 + 131.0604 26829 7 + 147.0557 13976 3 + 152.0616 40577.5 10 + 154.0656 55023.9 14 + 155.0603 49205.7 13 + 156.0555 214916.8 57 + 166.0461 141851.8 38 + 169.0451 39032.3 10 + 169.0646 544507.2 145 + 170.0525 3727007.2 999 + 179.0416 48109.1 12 + 179.0604 169628.3 45 + 181.0763 109710.1 29 + 183.0792 35538.6 9 + 186.0521 37824.3 10 + 193.0638 90943.8 24 + 194.0515 25282 6 + 194.0713 35827.3 9 + 197.051 58729.9 15 + 199.053 121725.1 32 + 208.0743 29999.9 8 + 209.0817 56108.1 15 + 212.0617 59870.8 16 + 214.0584 48519.3 13 + 219.0662 62998.6 16 + 224.0438 45729.9 12 + 238.0599 27846.6 7 + 242.0525 94319.5 25 + 249.0572 120551.7 32 + 250.0586 62681.8 16 + 252.0745 111534.7 29 + 257.0636 219123.4 58 + 276.0608 48486.7 12 + 277.0693 434196 116 + 307.0794 25677.8 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002507.txt b/Eawag/MSBNK-Eawag-EQ10002507.txt new file mode 100644 index 00000000000..0317062f814 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002507.txt @@ -0,0 +1,163 @@ +ACCESSION: MSBNK-Eawag-EQ10002507 +RECORD_TITLE: BI-2049; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100025 +CH$NAME: BI-2049 +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H17F4N5O +CH$EXACT_MASS: 503.136923044 +CH$SMILES: FC1=C(C=CC(=C1)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C27H17F4N5O/c28-22-13-18(8-10-21(22)17-5-2-1-3-6-17)26(37)34-25-11-9-20(16-33-25)36-24(27(29,30)31)14-23(35-36)19-7-4-12-32-15-19/h1-16H,(H,33,34,37) +CH$LINK: PUBCHEM CID:57861719 +CH$LINK: INCHIKEY QPQWTXYSJPGPST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.060 min +MS$FOCUSED_ION: BASE_PEAK 504.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.1442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-1029-2900000000-b9081c6f00cea1c90b02 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0336 C4H4N+ 1 66.0338 -3.05 + 67.0418 C4H5N+ 1 67.0417 1.95 + 68.9946 CF3+ 1 68.9947 -0.5 + 76.0182 C5H2N+ 2 76.0182 0.37 + 77.0385 C6H5+ 2 77.0386 -0.8 + 78.0339 C5H4N+ 2 78.0338 0.37 + 79.0416 C5H5N+ 2 79.0417 -0.27 + 80.0493 FH5N4+ 2 80.0493 0.18 + 89.0386 C7H5+ 2 89.0386 -0.24 + 92.0492 CH5FN4+ 2 92.0493 -1.16 + 95.0492 C6H7O+ 2 95.0491 0.26 + 96.0444 FH5N4O+ 2 96.0442 2.3 + 99.0226 C3H2FN3+ 2 99.0227 -1.32 + 102.0148 C4H2F2N+ 1 102.015 -1.45 + 102.0334 C2H3FN4+ 2 102.0336 -2.32 + 104.0494 C7H6N+ 2 104.0495 -0.65 + 105.0447 C6H5N2+ 2 105.0447 0.13 + 116.0494 C8H6N+ 2 116.0495 -0.31 + 117.0571 C3H6FN4+ 2 117.0571 0.3 + 118.0523 C2H5FN5+ 2 118.0523 -0.7 + 125.0381 C5H4FN3+ 2 125.0384 -2.46 + 127.0541 C10H7+ 2 127.0542 -0.61 + 128.0491 C9H6N+ 2 128.0495 -3.19 + 129.0449 C8H5N2+ 2 129.0447 1.36 + 130.0523 C3H5FN5+ 2 130.0523 -0.75 + 131.0603 C8H7N2+ 2 131.0604 -0.74 + 135.0476 C3H5F2N4+ 2 135.0477 -0.31 + 140.0497 C10H6N+ 2 140.0495 1.65 + 142.0526 C9H6N2+ 2 142.0525 0.7 + 147.0553 C8H7N2O+ 2 147.0553 -0.12 + 149.0379 C7H4FN3+ 2 149.0384 -3.06 + 150.0464 C12H6+ 2 150.0464 0.02 + 151.0543 C12H7+ 2 151.0542 0.24 + 152.0618 C7H7FN3+ 2 152.0619 -0.64 + 154.0653 C11H8N+ 2 154.0651 1.09 + 155.0603 C10H7N2+ 2 155.0604 -0.46 + 156.0553 C9H6N3+ 2 156.0556 -2.09 + 164.0494 C12H6N+ 2 164.0495 -0.43 + 165.044 C11H5N2+ 2 165.0447 -4.46 + 166.0462 C9H6F2N+ 2 166.0463 -0.58 + 169.0449 C12H6F+ 3 169.0448 0.77 + 169.0643 C7H8FN3O+ 3 169.0646 -1.65 + 179.0605 C12H7N2+ 3 179.0604 0.6 + 180.0554 C11H6N3+ 2 180.0556 -1.41 + 181.078 C9H10FN2O+ 1 181.0772 4.42 + 182.071 C11H8N3+ 2 182.0713 -1.36 + 187.0553 C12H8FO+ 2 187.0554 -0.49 + 192.0552 C12H6N3+ 2 192.0556 -2.43 + 193.0631 C12H7N3+ 2 193.0634 -1.85 + 194.0723 C9H10F4+ 3 194.0713 4.89 + 197.0511 C12H6FN2+ 3 197.051 0.75 + 207.0661 C12H7N4+ 2 207.0665 -1.89 + 208.0738 C12H8N4+ 2 208.0743 -2.68 + 212.0609 C12H7FN3+ 1 212.0619 -4.43 + 219.0665 C13H7N4+ 2 219.0665 -0.26 + 224.0437 C15H6F2+ 4 224.0432 2.06 + 250.0599 C9H8F4N3O+ 4 250.0598 0.4 + 257.063 C18H8FN+ 2 257.0635 -2.17 + 276.0612 C13H7F3N4+ 2 276.0617 -2.01 + 277.0692 C13H8F3N4+ 2 277.0696 -1.38 +PK$NUM_PEAK: 60 +PK$PEAK: m/z int. rel.int. + 66.0336 16231.4 36 + 67.0418 17967 40 + 68.9946 31156.7 70 + 76.0182 20723.6 46 + 77.0385 28000.2 63 + 78.0339 142891.8 321 + 79.0416 374859.3 844 + 80.0493 36291.9 81 + 89.0386 65756.6 148 + 92.0492 20055.5 45 + 95.0492 48274.4 108 + 96.0444 121668.4 273 + 99.0226 38389.1 86 + 102.0148 18174.7 40 + 102.0334 21660.5 48 + 104.0494 232920.2 524 + 105.0447 215451.8 485 + 116.0494 60399.6 136 + 117.0571 138121 311 + 118.0523 22907.2 51 + 125.0381 74862.7 168 + 127.0541 16931.9 38 + 128.0491 23364.1 52 + 129.0449 171584.8 386 + 130.0523 42858 96 + 131.0603 30007.2 67 + 135.0476 34176.1 76 + 140.0497 47011 105 + 142.0526 23536.9 53 + 147.0553 52167 117 + 149.0379 17691.6 39 + 150.0464 356235 802 + 151.0543 166050.9 373 + 152.0618 41514 93 + 154.0653 108446.2 244 + 155.0603 124789.8 281 + 156.0553 283196.5 637 + 164.0494 35824.3 80 + 165.044 94191.9 212 + 166.0462 108213 243 + 169.0449 59074.5 133 + 169.0643 443623.4 999 + 179.0605 126133.2 284 + 180.0554 44015.5 99 + 181.078 66935.2 150 + 182.071 51769 116 + 187.0553 165629.4 372 + 192.0552 58701.6 132 + 193.0631 57600.4 129 + 194.0723 17649.8 39 + 197.0511 68996.4 155 + 207.0661 55137.9 124 + 208.0738 31909.1 71 + 212.0609 23631.8 53 + 219.0665 29108 65 + 224.0437 19265.9 43 + 250.0599 60844.9 137 + 257.063 54581.8 122 + 276.0612 38066.9 85 + 277.0692 32091.9 72 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002508.txt b/Eawag/MSBNK-Eawag-EQ10002508.txt new file mode 100644 index 00000000000..6c8bb15cb34 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002508.txt @@ -0,0 +1,157 @@ +ACCESSION: MSBNK-Eawag-EQ10002508 +RECORD_TITLE: BI-2049; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100025 +CH$NAME: BI-2049 +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H17F4N5O +CH$EXACT_MASS: 503.136923044 +CH$SMILES: FC1=C(C=CC(=C1)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C27H17F4N5O/c28-22-13-18(8-10-21(22)17-5-2-1-3-6-17)26(37)34-25-11-9-20(16-33-25)36-24(27(29,30)31)14-23(35-36)19-7-4-12-32-15-19/h1-16H,(H,33,34,37) +CH$LINK: PUBCHEM CID:57861719 +CH$LINK: INCHIKEY QPQWTXYSJPGPST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.060 min +MS$FOCUSED_ION: BASE_PEAK 504.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.1442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-4900000000-bc47ec8ec134b250a15c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0339 C3H4N+ 1 54.0338 0.79 + 64.0182 C4H2N+ 1 64.0182 0.3 + 65.0384 C5H5+ 2 65.0386 -2.96 + 67.0416 C4H5N+ 1 67.0417 -1.12 + 68.9948 CF3+ 1 68.9947 1.6 + 74.0151 C6H2+ 2 74.0151 0.13 + 75.0041 C3HF2+ 1 75.0041 -0.34 + 75.0229 C6H3+ 2 75.0229 -0.53 + 76.0184 C5H2N+ 1 76.0182 3.39 + 77.0385 C6H5+ 2 77.0386 -0.51 + 78.0337 C5H4N+ 2 78.0338 -1.1 + 79.0416 C5H5N+ 2 79.0417 -0.36 + 88.018 CHFN4+ 2 88.018 0.63 + 88.0308 C7H4+ 2 88.0308 0.32 + 89.0385 C7H5+ 2 89.0386 -0.76 + 90.0463 C7H6+ 2 90.0464 -1.05 + 91.0415 CH4FN4+ 2 91.0415 0.13 + 92.0493 CH5FN4+ 2 92.0493 0 + 95.0491 C6H7O+ 2 95.0491 -0.55 + 96.0372 C6H5F+ 2 96.037 1.83 + 96.0443 FH5N4O+ 2 96.0442 1.03 + 98.015 C8H2+ 2 98.0151 -0.67 + 99.0227 C3H2FN3+ 2 99.0227 0.14 + 100.0185 C7H2N+ 1 100.0182 3.61 + 102.0335 C2H3FN4+ 2 102.0336 -1.2 + 103.0291 C6H3N2+ 2 103.0291 -0.2 + 105.0448 C6H5N2+ 2 105.0447 0.64 + 107.0291 C7H4F+ 2 107.0292 -0.77 + 116.0494 C8H6N+ 2 116.0495 -0.64 + 117.0572 C3H6FN4+ 2 117.0571 0.69 + 118.0522 C2H5FN5+ 2 118.0523 -1.54 + 123.0223 C5H2FN3+ 1 123.0227 -3.77 + 125.0385 C5H4FN3+ 2 125.0384 0.71 + 128.0495 C9H6N+ 2 128.0495 0.02 + 129.0447 C8H5N2+ 2 129.0447 -0.54 + 130.0397 C7H4N3+ 2 130.04 -1.91 + 130.0521 C3H5FN5+ 2 130.0523 -1.57 + 138.0344 C2H4F2N4O+ 3 138.0348 -2.53 + 140.0494 C10H6N+ 2 140.0495 -0.42 + 142.0527 C9H6N2+ 2 142.0525 0.91 + 147.0556 C8H7N2O+ 2 147.0553 2.26 + 149.0384 C7H4FN3+ 2 149.0384 0.42 + 150.0464 C12H6+ 2 150.0464 0.12 + 152.0617 C7H7FN3+ 2 152.0619 -0.94 + 153.0445 C5H4FN5+ 2 153.0445 0.01 + 154.0397 C9H4N3+ 2 154.04 -1.95 + 154.0655 C11H8N+ 4 154.0651 2.67 + 165.0449 C11H5N2+ 3 165.0447 1.36 + 166.0467 C9H6F2N+ 4 166.0463 2.54 + 168.037 C12H5F+ 2 168.037 -0.15 + 170.0526 C12H7F+ 2 170.0526 -0.3 + 179.0426 CH5F4N5O+ 2 179.0425 0.44 + 179.0609 C12H7N2+ 4 179.0604 3.07 + 180.0556 C11H6N3+ 2 180.0556 -0.31 + 182.0712 C11H8N3+ 2 182.0713 -0.27 + 187.0553 C12H8FO+ 2 187.0554 -0.49 + 207.0657 C12H7N4+ 2 207.0665 -3.81 +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. + 54.0339 14650.1 7 + 64.0182 31534.1 15 + 65.0384 23810.6 11 + 67.0416 25867.8 12 + 68.9948 119922.4 60 + 74.0151 26507.4 13 + 75.0041 35500.3 17 + 75.0229 122064 61 + 76.0184 62808 31 + 77.0385 99714.5 50 + 78.0337 239875.1 120 + 79.0416 462567.3 232 + 88.018 44623.4 22 + 88.0308 26760 13 + 89.0385 175372.6 88 + 90.0463 76641.8 38 + 91.0415 28852.9 14 + 92.0493 26569.8 13 + 95.0491 104478.7 52 + 96.0372 26239.6 13 + 96.0443 159880.8 80 + 98.015 31739.6 15 + 99.0227 158135.7 79 + 100.0185 29299.1 14 + 102.0335 53228 26 + 103.0291 19715.6 9 + 105.0448 248077.5 124 + 107.0291 36616.6 18 + 116.0494 54678.5 27 + 117.0572 59053.2 29 + 118.0522 19751 9 + 123.0223 32071.7 16 + 125.0385 125786.7 63 + 128.0495 45910 23 + 129.0447 266663.8 133 + 130.0397 29907.2 15 + 130.0521 26004.4 13 + 138.0344 75584.9 37 + 140.0494 38102.4 19 + 142.0527 18628.8 9 + 147.0556 36461.3 18 + 149.0384 53011.6 26 + 150.0464 647514.6 325 + 152.0617 35564.6 17 + 153.0445 46991.8 23 + 154.0397 29721 14 + 154.0655 78454.4 39 + 165.0449 77742.6 39 + 166.0467 61612.9 30 + 168.037 74152 37 + 170.0526 1988714.9 999 + 179.0426 26939.9 13 + 179.0609 51158.2 25 + 180.0556 50696 25 + 182.0712 35186.8 17 + 187.0553 289951 145 + 207.0657 20725.6 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002509.txt b/Eawag/MSBNK-Eawag-EQ10002509.txt new file mode 100644 index 00000000000..46bd3f8e42d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002509.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Eawag-EQ10002509 +RECORD_TITLE: BI-2049; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100025 +CH$NAME: BI-2049 +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]benzamide +CH$NAME: 3-fluoro-4-phenyl-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H17F4N5O +CH$EXACT_MASS: 503.136923044 +CH$SMILES: FC1=C(C=CC(=C1)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C27H17F4N5O/c28-22-13-18(8-10-21(22)17-5-2-1-3-6-17)26(37)34-25-11-9-20(16-33-25)36-24(27(29,30)31)14-23(35-36)19-7-4-12-32-15-19/h1-16H,(H,33,34,37) +CH$LINK: PUBCHEM CID:57861719 +CH$LINK: INCHIKEY QPQWTXYSJPGPST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.060 min +MS$FOCUSED_ION: BASE_PEAK 504.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.1442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00b9-8900000000-935749e0755692086771 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0182 C4H2N+ 1 64.0182 1.02 + 65.0387 C5H5+ 2 65.0386 1.14 + 68.9946 CF3+ 1 68.9947 -0.5 + 74.0151 C6H2+ 2 74.0151 -0.28 + 75.0041 C3HF2+ 1 75.0041 0.58 + 75.0229 C6H3+ 2 75.0229 -0.53 + 75.9993 C2F2N+ 1 75.9993 -0.34 + 76.018 C5H2N+ 2 76.0182 -1.73 + 78.0338 C5H4N+ 2 78.0338 -0.51 + 79.0416 C5H5N+ 2 79.0417 -0.56 + 81.0137 C5H2F+ 2 81.0135 2.5 + 88.0307 C7H4+ 2 88.0308 -0.89 + 89.0385 C7H5+ 2 89.0386 -0.67 + 90.0464 C7H6+ 2 90.0464 -0.03 + 91.0414 CH4FN4+ 2 91.0415 -0.2 + 95.0491 C6H7O+ 2 95.0491 -0.14 + 96.0369 C6H5F+ 2 96.037 -0.31 + 96.0445 FH5N4O+ 2 96.0442 2.94 + 98.015 C8H2+ 2 98.0151 -0.9 + 100.0182 C7H2N+ 2 100.0182 0.1 + 105.0447 C6H5N2+ 2 105.0447 -0.02 + 107.0291 C7H4F+ 2 107.0292 -0.34 + 123.0231 C5H2FN3+ 2 123.0227 2.68 + 127.042 CH5F2N4O+ 3 127.0426 -4.41 + 127.0539 C5H6FN3+ 2 127.054 -0.9 + 129.0447 C8H5N2+ 2 129.0447 -0.18 + 130.0398 C7H4N3+ 2 130.04 -1.2 + 138.0343 C2H4F2N4O+ 4 138.0348 -3.53 + 150.0465 C12H6+ 2 150.0464 0.33 + 153.0446 C5H4FN5+ 2 153.0445 0.61 + 154.0394 C9H4N3+ 2 154.04 -3.63 + 154.0652 C11H8N+ 2 154.0651 0.29 + 155.0604 C10H7N2+ 2 155.0604 0.33 + 168.037 C12H5F+ 2 168.037 0.21 + 169.0451 C12H6F+ 3 169.0448 1.76 + 169.0641 C7H8FN3O+ 4 169.0646 -2.64 + 170.0525 C12H7F+ 2 170.0526 -0.57 + 187.0553 C12H8FO+ 2 187.0554 -0.17 + 197.0507 C7H5F2N5+ 2 197.0508 -0.25 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 64.0182 50217.3 82 + 65.0387 14801.3 24 + 68.9946 199394 327 + 74.0151 137342.8 225 + 75.0041 56689.8 93 + 75.0229 318487.9 523 + 75.9993 28495.2 46 + 76.018 107310.6 176 + 78.0338 267624.4 440 + 79.0416 391782.3 644 + 81.0137 21282.2 34 + 88.0307 24990 41 + 89.0385 208844.2 343 + 90.0464 40908.1 67 + 91.0414 26769.7 44 + 95.0491 115822.1 190 + 96.0369 59758.3 98 + 96.0445 181088.7 297 + 98.015 138560.5 227 + 100.0182 47235.9 77 + 105.0447 147454.5 242 + 107.0291 42034.7 69 + 123.0231 113837.8 187 + 127.042 20154.2 33 + 127.0539 25399.9 41 + 129.0447 212612.5 349 + 130.0398 29232.7 48 + 138.0343 72779.2 119 + 150.0465 521089.1 856 + 153.0446 40882.4 67 + 154.0394 24018.6 39 + 154.0652 22885 37 + 155.0604 50294.9 82 + 168.037 181051.4 297 + 169.0451 49522.9 81 + 169.0641 33053.1 54 + 170.0525 607523.9 999 + 187.0553 301407.6 495 + 197.0507 105546.9 173 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002701.txt b/Eawag/MSBNK-Eawag-EQ10002701.txt new file mode 100644 index 00000000000..1f1972baeb1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002701.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10002701 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-368 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.545 min +MS$FOCUSED_ION: BASE_PEAK 340.1766 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0009000000-e11ec80c464ea4933536 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 228.088 C11H10N5O+ 1 228.088 0.17 + 254.1044 C13H12N5O+ 2 254.1036 2.93 + 340.1769 C18H22N5O2+ 1 340.1768 0.36 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 228.088 45348516 36 + 254.1044 4788375.5 3 + 340.1769 1231188992 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002702.txt b/Eawag/MSBNK-Eawag-EQ10002702.txt new file mode 100644 index 00000000000..f89a9f81fa8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002702.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10002702 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-368 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.545 min +MS$FOCUSED_ION: BASE_PEAK 340.1766 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002f-0098000000-7059fed615f1c03f2f93 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0698 C5H9+ 1 69.0699 -0.68 + 95.0855 C7H11+ 1 95.0855 0.09 + 113.0958 C7H13O+ 1 113.0961 -2.51 + 228.0881 C11H10N5O+ 1 228.088 0.38 + 254.1038 C13H12N5O+ 2 254.1036 0.59 + 340.177 C18H22N5O2+ 1 340.1768 0.72 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 69.0698 7503711.5 15 + 95.0855 43572992 87 + 113.0958 11431337 22 + 228.0881 463901056 932 + 254.1038 93842504 188 + 340.177 496819008 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002703.txt b/Eawag/MSBNK-Eawag-EQ10002703.txt new file mode 100644 index 00000000000..b7a68c32027 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002703.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10002703 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-368 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.545 min +MS$FOCUSED_ION: BASE_PEAK 340.1766 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-1090000000-54d0f91cbe09e476008f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.87 + 59.0491 C3H7O+ 1 59.0491 -0.15 + 67.0542 C5H7+ 1 67.0542 -0.25 + 69.0699 C5H9+ 1 69.0699 -0.13 + 83.0854 C6H11+ 1 83.0855 -1.78 + 95.0855 C7H11+ 1 95.0855 -0.07 + 110.0349 C4H4N3O+ 1 110.0349 -0.05 + 110.0601 C6H8NO+ 1 110.06 0.59 + 113.0961 C7H13O+ 1 113.0961 -0.02 + 120.0442 C7H6NO+ 1 120.0444 -1.51 + 228.088 C11H10N5O+ 1 228.088 0.24 + 254.1037 C13H12N5O+ 2 254.1036 0.29 + 266.103 C14H12N5O+ 1 266.1036 -2.34 + 340.1767 C18H22N5O2+ 1 340.1768 -0.44 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 55.0542 16434491 27 + 59.0491 3877375.8 6 + 67.0542 9432036 15 + 69.0699 41356916 69 + 83.0854 8469352 14 + 95.0855 91343264 153 + 110.0349 31229182 52 + 110.0601 5775889.5 9 + 113.0961 6745392.5 11 + 120.0442 14900721 25 + 228.088 593873408 999 + 254.1037 184804096 310 + 266.103 4549841.5 7 + 340.1767 35858340 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002704.txt b/Eawag/MSBNK-Eawag-EQ10002704.txt new file mode 100644 index 00000000000..60282a7cd46 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002704.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10002704 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-368 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.545 min +MS$FOCUSED_ION: BASE_PEAK 340.1766 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01t9-4690000000-7a1b80510f8d40bc2f42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.66 + 59.0491 C3H7O+ 1 59.0491 -1.51 + 67.0542 C5H7+ 1 67.0542 -1.05 + 69.0699 C5H9+ 1 69.0699 -0.35 + 83.0853 C6H11+ 1 83.0855 -2.42 + 92.0494 C6H6N+ 1 92.0495 -0.6 + 93.0698 C7H9+ 1 93.0699 -1.34 + 95.0855 C7H11+ 1 95.0855 -0.72 + 110.0349 C4H4N3O+ 1 110.0349 -0.33 + 110.06 C6H8NO+ 1 110.06 -0.66 + 119.0606 C7H7N2+ 1 119.0604 1.55 + 120.0444 C7H6NO+ 1 120.0444 0.4 + 136.0506 C6H6N3O+ 1 136.0505 0.43 + 146.0346 C7H4N3O+ 1 146.0349 -1.9 + 185.0821 C10H9N4+ 1 185.0822 -0.13 + 211.0612 C11H7N4O+ 1 211.0614 -0.97 + 211.0982 C12H11N4+ 2 211.0978 1.59 + 228.088 C11H10N5O+ 1 228.088 -0.03 + 237.0771 C13H9N4O+ 1 237.0771 -0.12 + 254.1036 C13H12N5O+ 1 254.1036 0.05 + 266.1039 C14H12N5O+ 2 266.1036 1.1 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 55.0542 38643420 143 + 59.0491 6161052 22 + 67.0542 23880488 88 + 69.0699 49468372 183 + 83.0853 9348518 34 + 92.0494 12144382 45 + 93.0698 4717825.5 17 + 95.0855 54618436 202 + 110.0349 145059040 538 + 110.06 43909600 163 + 119.0606 12612825 46 + 120.0444 46532572 172 + 136.0506 17911146 66 + 146.0346 4834275.5 17 + 185.0821 8318317.5 30 + 211.0612 16852914 62 + 211.0982 11058566 41 + 228.088 268923168 999 + 237.0771 4416522 16 + 254.1036 111573328 414 + 266.1039 3612512.2 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002705.txt b/Eawag/MSBNK-Eawag-EQ10002705.txt new file mode 100644 index 00000000000..3aaa37de70f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002705.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ10002705 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-368 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.545 min +MS$FOCUSED_ION: BASE_PEAK 340.1766 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-4920000000-5ff53ed79550d067f79d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.97 + 55.0542 C4H7+ 1 55.0542 -0.11 + 59.0492 C3H7O+ 1 59.0491 0.17 + 65.0386 C5H5+ 1 65.0386 0.32 + 67.0542 C5H7+ 1 67.0542 -0.14 + 69.0699 C5H9+ 1 69.0699 -0.24 + 83.0858 C6H11+ 1 83.0855 2.81 + 92.0495 C6H6N+ 1 92.0495 -0.1 + 93.0701 C7H9+ 1 93.0699 2.92 + 94.0288 C5H4NO+ 1 94.0287 1.17 + 95.0855 C7H11+ 1 95.0855 0.17 + 108.0558 C5H6N3+ 1 108.0556 1.25 + 109.0505 C4H5N4+ 1 109.0509 -3.27 + 110.0349 C4H4N3O+ 1 110.0349 0.09 + 110.06 C6H8NO+ 1 110.06 -0.24 + 119.0604 C7H7N2+ 1 119.0604 0.46 + 120.0444 C7H6NO+ 1 120.0444 -0.05 + 136.0506 C6H6N3O+ 1 136.0505 0.2 + 146.0348 C7H4N3O+ 1 146.0349 -0.33 + 154.0611 C6H8N3O2+ 1 154.0611 -0.04 + 155.0605 C10H7N2+ 1 155.0604 1.11 + 185.0825 C10H9N4+ 1 185.0822 1.6 + 211.0619 C11H7N4O+ 2 211.0614 2.06 + 211.0983 C12H11N4+ 2 211.0978 2.31 + 228.0881 C11H10N5O+ 1 228.088 0.31 + 237.0781 C13H9N4O+ 2 237.0771 4.26 + 254.1037 C13H12N5O+ 2 254.1036 0.29 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 54.0338 6989138 30 + 55.0542 55295808 244 + 59.0492 10566464 46 + 65.0386 3473385.8 15 + 67.0542 27266524 120 + 69.0699 39659184 175 + 83.0858 4337599.5 19 + 92.0495 20793818 91 + 93.0701 5215548 23 + 94.0288 3915795.8 17 + 95.0855 26825948 118 + 108.0558 5595961 24 + 109.0505 3173827.5 14 + 110.0349 226239360 999 + 110.06 89083640 393 + 119.0604 34961512 154 + 120.0444 36365896 160 + 136.0506 32394908 143 + 146.0348 4918435 21 + 154.0611 3602506.8 15 + 155.0605 8940757 39 + 185.0825 8765897 38 + 211.0619 26270964 116 + 211.0983 14312356 63 + 228.0881 67982872 300 + 237.0781 5410542 23 + 254.1037 25870762 114 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002706.txt b/Eawag/MSBNK-Eawag-EQ10002706.txt new file mode 100644 index 00000000000..7999d1e7db6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002706.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ10002706 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-368 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.545 min +MS$FOCUSED_ION: BASE_PEAK 340.1766 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-4900000000-a73045ef88c83df97b8d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.69 + 54.0338 C3H4N+ 1 54.0338 -0.27 + 55.0542 C4H7+ 1 55.0542 -0.32 + 59.0491 C3H7O+ 1 59.0491 -0.99 + 65.0386 C5H5+ 1 65.0386 0.32 + 67.0542 C5H7+ 1 67.0542 -0.25 + 69.0698 C5H9+ 1 69.0699 -0.46 + 83.0857 C6H11+ 1 83.0855 1.62 + 92.0494 C6H6N+ 1 92.0495 -0.52 + 93.07 C7H9+ 1 93.0699 1.2 + 94.0288 C5H4NO+ 1 94.0287 0.44 + 95.0856 C7H11+ 1 95.0855 0.65 + 108.0558 C5H6N3+ 1 108.0556 1.54 + 109.0509 C4H5N4+ 1 109.0509 0.02 + 110.0349 C4H4N3O+ 1 110.0349 -0.19 + 110.06 C6H8NO+ 1 110.06 -0.73 + 117.057 C8H7N+ 1 117.0573 -2.64 + 118.0528 C7H6N2+ 1 118.0525 2.01 + 119.0604 C7H7N2+ 1 119.0604 -0.05 + 120.0444 C7H6NO+ 1 120.0444 -0.3 + 130.0649 C9H8N+ 1 130.0651 -1.48 + 131.0607 C8H7N2+ 1 131.0604 2.52 + 136.0507 C6H6N3O+ 1 136.0505 0.99 + 146.035 C7H4N3O+ 1 146.0349 0.5 + 154.0615 C6H8N3O2+ 1 154.0611 2.54 + 155.0601 C10H7N2+ 1 155.0604 -2.04 + 156.056 C9H6N3+ 1 156.0556 2.21 + 211.0618 C11H7N4O+ 2 211.0614 1.78 + 228.0884 C11H10N5O+ 2 228.088 1.71 + 254.1044 C13H12N5O+ 2 254.1036 3.11 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 53.0385 4076102.2 17 + 54.0338 26102638 112 + 55.0542 63792056 274 + 59.0491 11890988 51 + 65.0386 9430118 40 + 67.0542 33535100 144 + 69.0698 35330928 152 + 83.0857 4733758.5 20 + 92.0494 36933888 158 + 93.07 3530638.8 15 + 94.0288 3189482 13 + 95.0856 16150820 69 + 108.0558 7842360.5 33 + 109.0509 2116661.8 9 + 110.0349 232070896 999 + 110.06 108458992 466 + 117.057 1814848.8 7 + 118.0528 2136276.2 9 + 119.0604 56274992 242 + 120.0444 17549606 75 + 130.0649 2661584.5 11 + 131.0607 2498336 10 + 136.0507 22707800 97 + 146.035 4910379 21 + 154.0615 3826930 16 + 155.0601 17171022 73 + 156.056 5657460.5 24 + 211.0618 17835334 76 + 228.0884 9508896 40 + 254.1044 2579293.5 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002707.txt b/Eawag/MSBNK-Eawag-EQ10002707.txt new file mode 100644 index 00000000000..03ef426a3c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002707.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Eawag-EQ10002707 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-368 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.545 min +MS$FOCUSED_ION: BASE_PEAK 340.1766 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9700000000-8e5e55ece65cf9ef4a84 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.4 + 54.0338 C3H4N+ 1 54.0338 -0.27 + 55.0542 C4H7+ 1 55.0542 -0.25 + 59.0491 C3H7O+ 1 59.0491 -0.99 + 65.0386 C5H5+ 1 65.0386 -0.03 + 67.0052 C3HNO+ 1 67.0053 -0.65 + 67.0291 C3H3N2+ 1 67.0291 0.18 + 67.0543 C5H7+ 1 67.0542 0.43 + 68.0132 C3H2NO+ 1 68.0131 1.77 + 69.0699 C5H9+ 1 69.0699 0.65 + 78.0338 C5H4N+ 1 78.0338 -0.02 + 81.0449 C4H5N2+ 1 81.0447 1.93 + 90.034 C6H4N+ 1 90.0338 1.53 + 91.054 C7H7+ 1 91.0542 -2.01 + 92.0495 C6H6N+ 1 92.0495 -0.27 + 94.0287 C5H4NO+ 1 94.0287 -0.05 + 95.0494 C6H7O+ 1 95.0491 2.26 + 96.0444 C5H6NO+ 1 96.0444 0.06 + 104.0496 C7H6N+ 1 104.0495 1.26 + 105.045 C6H5N2+ 1 105.0447 3.03 + 110.0349 C4H4N3O+ 1 110.0349 -0.12 + 110.06 C6H8NO+ 1 110.06 -0.17 + 117.0574 C8H7N+ 1 117.0573 0.68 + 118.0529 C7H6N2+ 1 118.0525 2.59 + 119.0603 C7H7N2+ 1 119.0604 -0.5 + 128.0492 C9H6N+ 1 128.0495 -1.88 + 129.0449 C8H5N2+ 1 129.0447 1.59 + 131.0604 C8H7N2+ 1 131.0604 0.31 + 136.0507 C6H6N3O+ 1 136.0505 1.44 + 155.0609 C10H7N2+ 1 155.0604 3.08 + 156.056 C9H6N3+ 1 156.0556 2.21 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 53.0387 5490327 65 + 54.0338 68162384 818 + 55.0542 46959256 564 + 59.0491 9055921 108 + 65.0386 34167504 410 + 67.0052 3348516.2 40 + 67.0291 4654068 55 + 67.0543 16870960 202 + 68.0132 7966231.5 95 + 69.0699 5970686.5 71 + 78.0338 3152728.5 37 + 81.0449 4105090 49 + 90.034 3064055.8 36 + 91.054 2501220.2 30 + 92.0495 42259864 507 + 94.0287 2239620.8 26 + 95.0494 1816289.6 21 + 96.0444 6743761.5 81 + 104.0496 4260558 51 + 105.045 2288850.2 27 + 110.0349 83147216 999 + 110.06 79423976 954 + 117.0574 4666519 56 + 118.0529 3812230.2 45 + 119.0603 26458450 317 + 128.0492 7790349.5 93 + 129.0449 8161917.5 98 + 131.0604 2826169.2 33 + 136.0507 2108555.5 25 + 155.0609 9751569 117 + 156.056 3404109.5 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002708.txt b/Eawag/MSBNK-Eawag-EQ10002708.txt new file mode 100644 index 00000000000..045a36c4052 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002708.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10002708 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-368 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.545 min +MS$FOCUSED_ION: BASE_PEAK 340.1766 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0i00-9300000000-68043b94ed6fb24e9e98 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.25 + 52.0182 C3H2N+ 1 52.0182 -0.41 + 53.0385 C4H5+ 1 53.0386 -0.97 + 54.0338 C3H4N+ 1 54.0338 -0.27 + 55.0542 C4H7+ 1 55.0542 0.24 + 59.0492 C3H7O+ 1 59.0491 0.95 + 65.0386 C5H5+ 1 65.0386 -0.15 + 67.0053 C3HNO+ 1 67.0053 0.6 + 67.0291 C3H3N2+ 1 67.0291 0.52 + 67.0542 C5H7+ 1 67.0542 -1.05 + 68.0132 C3H2NO+ 1 68.0131 2.22 + 78.0337 C5H4N+ 1 78.0338 -1.3 + 90.0337 C6H4N+ 1 90.0338 -1.19 + 92.0495 C6H6N+ 1 92.0495 0.48 + 95.0491 C6H7O+ 1 95.0491 -0.39 + 96.0444 C5H6NO+ 1 96.0444 0.06 + 104.0496 C7H6N+ 1 104.0495 0.97 + 105.0443 C6H5N2+ 1 105.0447 -4.08 + 110.0349 C4H4N3O+ 1 110.0349 0.02 + 110.06 C6H8NO+ 1 110.06 -0.59 + 117.0572 C8H7N+ 1 117.0573 -0.75 + 118.0525 C7H6N2+ 1 118.0525 -0.84 + 119.0605 C7H7N2+ 1 119.0604 1.17 + 128.0491 C9H6N+ 1 128.0495 -3.19 + 129.0447 C8H5N2+ 1 129.0447 0.06 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 51.0229 3253615.2 40 + 52.0182 2094365 25 + 53.0385 6225237.5 76 + 54.0338 66823528 823 + 55.0542 27887936 343 + 59.0492 7939059.5 97 + 65.0386 81027808 999 + 67.0053 6186557.5 76 + 67.0291 5982905 73 + 67.0542 6698001 82 + 68.0132 9003485 111 + 78.0337 10296429 126 + 90.0337 6375525.5 78 + 92.0495 32353554 398 + 95.0491 2570172.2 31 + 96.0444 11491960 141 + 104.0496 3309473.8 40 + 105.0443 2258511.2 27 + 110.0349 19693522 242 + 110.06 55991712 690 + 117.0572 3031130 37 + 118.0525 3234341.2 39 + 119.0605 8216474 101 + 128.0491 2382218 29 + 129.0447 6440153 79 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002709.txt b/Eawag/MSBNK-Eawag-EQ10002709.txt new file mode 100644 index 00000000000..d8f8590a152 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002709.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10002709 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-368 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.545 min +MS$FOCUSED_ION: BASE_PEAK 340.1766 +MS$FOCUSED_ION: PRECURSOR_M/Z 340.1768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-a312f16d221606f57fca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 2.3 + 52.0183 C3H2N+ 1 52.0182 2.15 + 53.0385 C4H5+ 1 53.0386 -0.9 + 54.0338 C3H4N+ 1 54.0338 -0.41 + 55.0542 C4H7+ 1 55.0542 0.24 + 59.0492 C3H7O+ 1 59.0491 0.62 + 63.0231 C5H3+ 1 63.0229 3.1 + 65.0386 C5H5+ 1 65.0386 -0.15 + 67.0054 C3HNO+ 1 67.0053 1.29 + 67.0291 C3H3N2+ 1 67.0291 0.86 + 67.0542 C5H7+ 1 67.0542 0.32 + 68.0132 C3H2NO+ 1 68.0131 1.66 + 78.0337 C5H4N+ 1 78.0338 -1 + 90.0338 C6H4N+ 1 90.0338 -0.42 + 92.0494 C6H6N+ 1 92.0495 -0.76 + 96.0444 C5H6NO+ 1 96.0444 0.62 + 110.0351 C4H4N3O+ 1 110.0349 1.75 + 110.0597 C6H8NO+ 1 110.06 -3.01 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 51.023 7019910.5 91 + 52.0183 3920296.8 51 + 53.0385 3180199.5 41 + 54.0338 36924632 482 + 55.0542 9620544 125 + 59.0492 3937174 51 + 63.0231 4915242 64 + 65.0386 76459088 999 + 67.0054 4221430 55 + 67.0291 3724138 48 + 67.0542 2447033.2 31 + 68.0132 6630507.5 86 + 78.0337 8080771.5 105 + 90.0338 3700770 48 + 92.0494 14048153 183 + 96.0444 11413330 149 + 110.0351 3372141.8 44 + 110.0597 16130381 210 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002751.txt b/Eawag/MSBNK-Eawag-EQ10002751.txt new file mode 100644 index 00000000000..12adf3d1ffb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002751.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-Eawag-EQ10002751 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-366 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.556 min +MS$FOCUSED_ION: BASE_PEAK 338.162 +MS$FOCUSED_ION: PRECURSOR_M/Z 338.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0009000000-352d75ee6675b4243a7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 338.1622 C18H20N5O2- 1 338.1622 -0.06 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 338.1622 38973984 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002752.txt b/Eawag/MSBNK-Eawag-EQ10002752.txt new file mode 100644 index 00000000000..b0b14bec04f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002752.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10002752 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-366 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.556 min +MS$FOCUSED_ION: BASE_PEAK 338.162 +MS$FOCUSED_ION: PRECURSOR_M/Z 338.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0009000000-be14f446af944ae009eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 226.0733 C11H8N5O- 1 226.0734 -0.53 + 338.1623 C18H20N5O2- 1 338.1622 0.12 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 226.0733 471378.9 12 + 338.1623 38084556 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002753.txt b/Eawag/MSBNK-Eawag-EQ10002753.txt new file mode 100644 index 00000000000..9c6c416a1ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002753.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10002753 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-366 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.556 min +MS$FOCUSED_ION: BASE_PEAK 338.162 +MS$FOCUSED_ION: PRECURSOR_M/Z 338.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0139000000-25af7daeeecb3da3e2c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0458 C7H5N2- 1 117.0458 -0.39 + 183.0681 C10H7N4- 2 183.0676 2.76 + 224.0578 C11H6N5O- 1 224.0578 0.13 + 225.0653 C11H7N5O- 1 225.0656 -1.22 + 226.0733 C11H8N5O- 1 226.0734 -0.66 + 280.1203 C15H14N5O- 1 280.1204 -0.43 + 338.1621 C18H20N5O2- 1 338.1622 -0.34 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 117.0458 4026472.8 193 + 183.0681 122296.8 5 + 224.0578 217946.2 10 + 225.0653 865657.4 41 + 226.0733 6458571 309 + 280.1203 71650 3 + 338.1621 20822438 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002754.txt b/Eawag/MSBNK-Eawag-EQ10002754.txt new file mode 100644 index 00000000000..0cda563a4c9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002754.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10002754 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-366 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.556 min +MS$FOCUSED_ION: BASE_PEAK 338.162 +MS$FOCUSED_ION: PRECURSOR_M/Z 338.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-016r-0971000000-7ef2c23d925f0bceeb6e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0067 C3N2- 1 64.0067 0.2 + 65.0145 C3HN2- 1 65.0145 -0.81 + 65.9984 C3NO- 1 65.9985 -1.71 + 82.041 C3H4N3- 1 82.0411 -0.63 + 108.0207 C4H2N3O- 1 108.0203 3.24 + 117.0458 C7H5N2- 1 117.0458 -0.39 + 118.0492 C2H6N4O2- 1 118.0496 -3.92 + 183.0676 C10H7N4- 1 183.0676 -0.07 + 224.0577 C11H6N5O- 1 224.0578 -0.21 + 225.0653 C11H7N5O- 1 225.0656 -1.49 + 226.0733 C11H8N5O- 1 226.0734 -0.53 + 238.0735 C12H8N5O- 1 238.0734 0.28 + 252.0893 C13H10N5O- 2 252.0891 1.03 + 338.1623 C18H20N5O2- 1 338.1622 0.03 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 64.0067 147161.6 10 + 65.0145 267268.5 18 + 65.9984 131160.2 9 + 82.041 162524.2 11 + 108.0207 65217.2 4 + 117.0458 14197424 999 + 118.0492 88648.8 6 + 183.0676 965246.4 67 + 224.0577 1571487.6 110 + 225.0653 1329177.6 93 + 226.0733 9017508 634 + 238.0735 184182.9 12 + 252.0893 61496.7 4 + 338.1623 3238768.2 227 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002755.txt b/Eawag/MSBNK-Eawag-EQ10002755.txt new file mode 100644 index 00000000000..546ab411445 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002755.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10002755 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-366 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.556 min +MS$FOCUSED_ION: BASE_PEAK 338.162 +MS$FOCUSED_ION: PRECURSOR_M/Z 338.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0920000000-dd5f4c2b51cee90ea598 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0066 C3N2- 1 64.0067 -1.11 + 65.0147 C3HN2- 1 65.0145 2.47 + 65.9986 C3NO- 1 65.9985 0.6 + 82.0411 C3H4N3- 1 82.0411 0.86 + 107.0361 C4H3N4- 1 107.0363 -2.27 + 108.0204 C4H2N3O- 1 108.0203 0.56 + 117.0458 C7H5N2- 1 117.0458 -0.52 + 183.0674 C10H7N4- 1 183.0676 -1.15 + 224.0577 C11H6N5O- 1 224.0578 -0.35 + 225.0656 C11H7N5O- 1 225.0656 0 + 226.0733 C11H8N5O- 1 226.0734 -0.73 + 238.0725 C12H8N5O- 1 238.0734 -4.02 + 252.0888 C13H10N5O- 1 252.0891 -1.15 + 338.1623 C18H20N5O2- 1 338.1622 0.21 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 64.0066 173900.4 10 + 65.0147 220578.4 13 + 65.9986 155946.5 9 + 82.0411 182858.9 10 + 107.0361 93465.8 5 + 108.0204 120588.6 7 + 117.0458 16706072 999 + 183.0674 1076227.5 64 + 224.0577 2109015.8 126 + 225.0656 386380.3 23 + 226.0733 2516334 150 + 238.0725 135561.5 8 + 252.0888 103353.2 6 + 338.1623 132578 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002756.txt b/Eawag/MSBNK-Eawag-EQ10002756.txt new file mode 100644 index 00000000000..78b2d72563e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002756.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10002756 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-366 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.556 min +MS$FOCUSED_ION: BASE_PEAK 338.162 +MS$FOCUSED_ION: PRECURSOR_M/Z 338.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0910000000-35495f3a775abded6188 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0067 C3N2- 1 64.0067 -0.52 + 65.0144 C3HN2- 1 65.0145 -1.75 + 65.9984 C3NO- 1 65.9985 -1.36 + 82.0409 C3H4N3- 1 82.0411 -1.93 + 107.0362 C4H3N4- 1 107.0363 -0.78 + 108.0201 C4H2N3O- 1 108.0203 -2.06 + 117.0458 C7H5N2- 1 117.0458 -0.26 + 118.0496 C2H6N4O2- 1 118.0496 -0.11 + 142.041 C8H4N3- 1 142.0411 -0.59 + 183.0676 C10H7N4- 1 183.0676 -0.07 + 224.0579 C11H6N5O- 1 224.0578 0.47 + 226.0742 C11H8N5O- 2 226.0734 3.25 + 238.0726 C12H8N5O- 1 238.0734 -3.63 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 64.0067 239016 15 + 65.0144 411598.8 27 + 65.9984 361641 23 + 82.0409 97662.5 6 + 107.0362 110965.8 7 + 108.0201 90657.6 5 + 117.0458 15105011 999 + 118.0496 75982.2 5 + 142.041 111887.4 7 + 183.0676 495328.1 32 + 224.0579 1383360.4 91 + 226.0742 366547.8 24 + 238.0726 65689.6 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002757.txt b/Eawag/MSBNK-Eawag-EQ10002757.txt new file mode 100644 index 00000000000..4a129e038d3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002757.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10002757 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-366 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.556 min +MS$FOCUSED_ION: BASE_PEAK 338.162 +MS$FOCUSED_ION: PRECURSOR_M/Z 338.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-2900000000-5f98ab7693d72d8d861f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -1.61 + 64.0066 C3N2- 1 64.0067 -1.23 + 64.0191 C4H2N- 1 64.0193 -2.23 + 65.0145 C3HN2- 1 65.0145 -0.23 + 65.9985 C3NO- 1 65.9985 -1.13 + 66.0097 C2N3- 1 66.0098 -0.6 + 90.0097 C4N3- 1 90.0098 -1.31 + 90.0349 C6H4N- 1 90.0349 -0.53 + 92.0254 C4H2N3- 1 92.0254 -0.4 + 117.0458 C7H5N2- 1 117.0458 -0.46 + 142.0406 C8H4N3- 1 142.0411 -3.49 + 224.0584 C11H6N5O- 2 224.0578 2.72 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.0035 56608.3 6 + 64.0066 339763.7 41 + 64.0191 60378.4 7 + 65.0145 645184.1 79 + 65.9985 615134.3 75 + 66.0097 169604.8 20 + 90.0097 57308.8 7 + 90.0349 78124.9 9 + 92.0254 61160.3 7 + 117.0458 8139647 999 + 142.0406 302978.5 37 + 224.0584 226898.7 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002758.txt b/Eawag/MSBNK-Eawag-EQ10002758.txt new file mode 100644 index 00000000000..9c939a672ba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002758.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10002758 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-366 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.556 min +MS$FOCUSED_ION: BASE_PEAK 338.162 +MS$FOCUSED_ION: PRECURSOR_M/Z 338.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9800000000-6d5829916f787d4d83e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.62 + 64.0067 C3N2- 1 64.0067 -0.28 + 64.0192 C4H2N- 1 64.0193 -1.87 + 65.0145 C3HN2- 1 65.0145 -1.05 + 65.9985 C3NO- 1 65.9985 -0.09 + 66.0098 C2N3- 1 66.0098 0.1 + 90.0099 C4N3- 1 90.0098 1.82 + 90.0351 C6H4N- 1 90.0349 2.27 + 92.0256 C4H2N3- 1 92.0254 1.67 + 117.0458 C7H5N2- 1 117.0458 -0.39 + 142.0407 C8H4N3- 1 142.0411 -2.95 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 50.0036 262308.2 99 + 64.0067 539294 204 + 64.0192 185218.9 70 + 65.0145 706795.6 267 + 65.9985 761234.6 288 + 66.0098 305984.3 115 + 90.0099 115397.1 43 + 90.0351 150750.3 57 + 92.0256 92286.5 34 + 117.0458 2636531.2 999 + 142.0407 193390.4 73 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002759.txt b/Eawag/MSBNK-Eawag-EQ10002759.txt new file mode 100644 index 00000000000..b20936050ff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002759.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10002759 +RECORD_TITLE: BI-8777; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100027 +CH$NAME: BI-8777 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21N5O2 +CH$EXACT_MASS: 339.169524912 +CH$SMILES: CC1(C)CC(CCO1)N1N=CC2=C1N=C(CC1=NC=CC=C1)NC2=O +CH$IUPAC: InChI=1S/C18H21N5O2/c1-18(2)10-13(6-8-25-18)23-16-14(11-20-23)17(24)22-15(21-16)9-12-5-3-4-7-19-12/h3-5,7,11,13H,6,8-10H2,1-2H3,(H,21,22,24) +CH$LINK: INCHIKEY CFMCTTSCFUPASM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-366 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.556 min +MS$FOCUSED_ION: BASE_PEAK 338.162 +MS$FOCUSED_ION: PRECURSOR_M/Z 338.1622 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-712a67a253f8798deec9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.22 + 64.0066 C3N2- 1 64.0067 -0.75 + 64.0193 C4H2N- 1 64.0193 0.39 + 65.0144 C3HN2- 1 65.0145 -1.4 + 65.9985 C3NO- 1 65.9985 -0.9 + 66.0097 C2N3- 1 66.0098 -0.37 + 66.035 C4H4N- 1 66.0349 1.63 + 90.01 C4N3- 1 90.0098 2.33 + 90.035 C6H4N- 1 90.0349 1 + 117.0457 C7H5N2- 1 117.0458 -0.85 + 142.0407 C8H4N3- 1 142.0411 -2.52 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 50.0036 302161.4 397 + 64.0066 555347.1 730 + 64.0193 263238.6 346 + 65.0144 555649.3 731 + 65.9985 759314.7 999 + 66.0097 373604.8 491 + 66.035 68282.7 89 + 90.01 114857.7 151 + 90.035 95256.1 125 + 117.0457 532422.8 700 + 142.0407 77770.1 102 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002801.txt b/Eawag/MSBNK-Eawag-EQ10002801.txt new file mode 100644 index 00000000000..f4e2cb445c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002801.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-Eawag-EQ10002801 +RECORD_TITLE: BI-4737; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100028 +CH$NAME: BI-4737 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19F2N5 +CH$EXACT_MASS: 343.160852048 +CH$SMILES: F[C@H]1CC[C@@H](CC1)N1C2=C(C=NC=C2)N=C1C1=NN2CCCC2=C1F +CH$IUPAC: InChI=1S/C18H19F2N5/c19-11-3-5-12(6-4-11)25-14-7-8-21-10-13(14)22-18(25)17-16(20)15-2-1-9-24(15)23-17/h7-8,10-12H,1-6,9H2/t11-,12- +CH$LINK: INCHIKEY WOJUKBDBSVWYCH-HAQNSBGRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.342 min +MS$FOCUSED_ION: BASE_PEAK 344.1679 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0009000000-ac82414a889ce4765f3c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 344.1682 C18H20F2N5+ 1 344.1681 0.3 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 344.1682 1621568640 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002802.txt b/Eawag/MSBNK-Eawag-EQ10002802.txt new file mode 100644 index 00000000000..6146ebe0c3f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002802.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-Eawag-EQ10002802 +RECORD_TITLE: BI-4737; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100028 +CH$NAME: BI-4737 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19F2N5 +CH$EXACT_MASS: 343.160852048 +CH$SMILES: F[C@H]1CC[C@@H](CC1)N1C2=C(C=NC=C2)N=C1C1=NN2CCCC2=C1F +CH$IUPAC: InChI=1S/C18H19F2N5/c19-11-3-5-12(6-4-11)25-14-7-8-21-10-13(14)22-18(25)17-16(20)15-2-1-9-24(15)23-17/h7-8,10-12H,1-6,9H2/t11-,12- +CH$LINK: INCHIKEY WOJUKBDBSVWYCH-HAQNSBGRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.342 min +MS$FOCUSED_ION: BASE_PEAK 344.1679 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0009000000-ac82414a889ce4765f3c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 344.1682 C18H20F2N5+ 1 344.1681 0.12 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 344.1682 1255284352 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002803.txt b/Eawag/MSBNK-Eawag-EQ10002803.txt new file mode 100644 index 00000000000..c35b95e2f4d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002803.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-Eawag-EQ10002803 +RECORD_TITLE: BI-4737; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100028 +CH$NAME: BI-4737 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19F2N5 +CH$EXACT_MASS: 343.160852048 +CH$SMILES: F[C@H]1CC[C@@H](CC1)N1C2=C(C=NC=C2)N=C1C1=NN2CCCC2=C1F +CH$IUPAC: InChI=1S/C18H19F2N5/c19-11-3-5-12(6-4-11)25-14-7-8-21-10-13(14)22-18(25)17-16(20)15-2-1-9-24(15)23-17/h7-8,10-12H,1-6,9H2/t11-,12- +CH$LINK: INCHIKEY WOJUKBDBSVWYCH-HAQNSBGRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.342 min +MS$FOCUSED_ION: BASE_PEAK 344.1679 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0009000000-ac82414a889ce4765f3c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 344.1682 C18H20F2N5+ 1 344.1681 0.3 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 344.1682 181235760 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002804.txt b/Eawag/MSBNK-Eawag-EQ10002804.txt new file mode 100644 index 00000000000..34905429ce4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002804.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10002804 +RECORD_TITLE: BI-4737; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100028 +CH$NAME: BI-4737 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19F2N5 +CH$EXACT_MASS: 343.160852048 +CH$SMILES: F[C@H]1CC[C@@H](CC1)N1C2=C(C=NC=C2)N=C1C1=NN2CCCC2=C1F +CH$IUPAC: InChI=1S/C18H19F2N5/c19-11-3-5-12(6-4-11)25-14-7-8-21-10-13(14)22-18(25)17-16(20)15-2-1-9-24(15)23-17/h7-8,10-12H,1-6,9H2/t11-,12- +CH$LINK: INCHIKEY WOJUKBDBSVWYCH-HAQNSBGRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.342 min +MS$FOCUSED_ION: BASE_PEAK 344.1679 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-96b71158c2dde4b4fa2e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0696 CH8FN3+ 2 81.0697 -1.51 + 93.045 C5H5N2+ 2 93.0447 2.82 + 188.0614 C10H7FN3+ 2 188.0619 -2.5 + 196.0868 C12H10N3+ 1 196.0869 -0.45 + 197.0818 C11H9N4+ 1 197.0822 -1.73 + 201.0703 C16H9+ 2 201.0699 2.01 + 216.0681 C15H8N2+ 2 216.0682 -0.4 + 224.0935 C12H10N5+ 1 224.0931 2 + 244.0994 C17H12N2+ 2 244.0995 -0.34 + 344.1671 C18H20F2N5+ 1 344.1681 -2.89 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 81.0696 9027129 7 + 93.045 2930012.2 2 + 188.0614 15878865 13 + 196.0868 9673581 7 + 197.0818 9056544 7 + 201.0703 2917617.2 2 + 216.0681 27133568 22 + 224.0935 7236756.5 5 + 244.0994 1220209152 999 + 344.1671 3566010.8 2 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002805.txt b/Eawag/MSBNK-Eawag-EQ10002805.txt new file mode 100644 index 00000000000..6e107894f9d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002805.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10002805 +RECORD_TITLE: BI-4737; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100028 +CH$NAME: BI-4737 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19F2N5 +CH$EXACT_MASS: 343.160852048 +CH$SMILES: F[C@H]1CC[C@@H](CC1)N1C2=C(C=NC=C2)N=C1C1=NN2CCCC2=C1F +CH$IUPAC: InChI=1S/C18H19F2N5/c19-11-3-5-12(6-4-11)25-14-7-8-21-10-13(14)22-18(25)17-16(20)15-2-1-9-24(15)23-17/h7-8,10-12H,1-6,9H2/t11-,12- +CH$LINK: INCHIKEY WOJUKBDBSVWYCH-HAQNSBGRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.342 min +MS$FOCUSED_ION: BASE_PEAK 344.1679 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0390000000-94b1af95aaa522008bed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.04 + 66.0339 C4H4N+ 1 66.0338 0.42 + 79.0543 C6H7+ 2 79.0542 0.47 + 80.0495 C5H6N+ 2 80.0495 0.16 + 81.0698 CH8FN3+ 2 81.0697 1.22 + 93.0448 C5H5N2+ 2 93.0447 0.52 + 100.0558 C5H7FN+ 2 100.0557 1.32 + 104.0495 C7H6N+ 2 104.0495 0.31 + 120.0559 C6H6N3+ 1 120.0556 2.53 + 132.0553 C7H6N3+ 1 132.0556 -2.09 + 145.0509 C7H5N4+ 1 145.0509 0.45 + 157.0637 C9H7N3+ 1 157.0634 1.44 + 168.0549 C10H6N3+ 1 168.0556 -4.32 + 169.0765 C11H9N2+ 2 169.076 2.84 + 170.071 C10H8N3+ 1 170.0713 -1.63 + 175.0548 C14H7+ 2 175.0542 3.05 + 184.0748 C10H8N4+ 1 184.0743 2.34 + 188.0619 C10H7FN3+ 2 188.0619 0.09 + 194.0708 C12H8N3+ 1 194.0713 -2.21 + 196.0621 C10H6N5+ 1 196.0618 1.76 + 196.087 C12H10N3+ 1 196.0869 0.18 + 197.0821 C11H9N4+ 1 197.0822 -0.34 + 201.0696 C11H8FN3+ 2 201.0697 -0.18 + 203.072 C10H8FN4+ 2 203.0728 -3.52 + 216.0681 C10H7FN5+ 2 216.068 0.46 + 223.0853 C12H9N5+ 1 223.0852 0.08 + 224.0938 C12H10N5+ 1 224.0931 3.09 + 244.0995 C17H12N2+ 2 244.0995 -0.09 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 53.0385 3334519.2 4 + 66.0339 12455568 17 + 79.0543 3910533.8 5 + 80.0495 6405591.5 9 + 81.0698 13995575 19 + 93.0448 22907904 32 + 100.0558 5494288 7 + 104.0495 10871058 15 + 120.0559 7554912 10 + 132.0553 5941054 8 + 145.0509 38196500 54 + 157.0637 7016429 9 + 168.0549 8672051 12 + 169.0765 7271477.5 10 + 170.071 6133679 8 + 175.0548 4669404.5 6 + 184.0748 11825888 16 + 188.0619 92809984 131 + 194.0708 4609198.5 6 + 196.0621 11297597 16 + 196.087 34458304 48 + 197.0821 29390320 41 + 201.0696 20747698 29 + 203.072 8098398 11 + 216.0681 81884072 116 + 223.0853 4781288 6 + 224.0938 13549268 19 + 244.0995 702897408 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002806.txt b/Eawag/MSBNK-Eawag-EQ10002806.txt new file mode 100644 index 00000000000..3c21aa3929b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002806.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-Eawag-EQ10002806 +RECORD_TITLE: BI-4737; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100028 +CH$NAME: BI-4737 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19F2N5 +CH$EXACT_MASS: 343.160852048 +CH$SMILES: F[C@H]1CC[C@@H](CC1)N1C2=C(C=NC=C2)N=C1C1=NN2CCCC2=C1F +CH$IUPAC: InChI=1S/C18H19F2N5/c19-11-3-5-12(6-4-11)25-14-7-8-21-10-13(14)22-18(25)17-16(20)15-2-1-9-24(15)23-17/h7-8,10-12H,1-6,9H2/t11-,12- +CH$LINK: INCHIKEY WOJUKBDBSVWYCH-HAQNSBGRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.342 min +MS$FOCUSED_ION: BASE_PEAK 344.1679 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kp-2950000000-0155aea6e31b1d195f4c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.04 + 56.0496 C3H6N+ 1 56.0495 1.91 + 66.0338 C4H4N+ 1 66.0338 -0.97 + 72.0245 C3H3FN+ 1 72.0244 1.65 + 73.045 C4H6F+ 1 73.0448 2.48 + 79.0543 C6H7+ 2 79.0542 1.43 + 80.0494 C5H6N+ 2 80.0495 -1.08 + 81.0698 C6H9+ 2 81.0699 -0.59 + 93.0447 C5H5N2+ 2 93.0447 -0.79 + 100.0558 C5H7FN+ 2 100.0557 0.48 + 104.0372 C6H4N2+ 2 104.0369 2.46 + 104.0494 C7H6N+ 2 104.0495 -0.43 + 105.0448 C6H5N2+ 2 105.0447 1.15 + 115.0545 C9H7+ 2 115.0542 1.97 + 118.0399 C6H4N3+ 1 118.04 -0.88 + 119.0481 C6H5N3+ 1 119.0478 2.41 + 120.0557 C6H6N3+ 1 120.0556 0.31 + 130.04 C7H4N3+ 1 130.04 0.44 + 132.0556 C7H6N3+ 1 132.0556 -0.13 + 133.0631 C7H7N3+ 1 133.0634 -2.75 + 144.0557 C8H6N3+ 1 144.0556 0.63 + 145.0509 C7H5N4+ 1 145.0509 -0.08 + 157.064 C9H7N3+ 1 157.0634 3.67 + 161.051 C9H6FN2+ 2 161.051 0.06 + 162.0464 C13H6+ 2 162.0464 0.27 + 168.0553 C10H6N3+ 1 168.0556 -1.77 + 169.0513 C9H5N4+ 1 169.0509 2.24 + 169.0761 C11H9N2+ 2 169.076 0.31 + 170.0712 C10H8N3+ 1 170.0713 -0.37 + 175.0543 C14H7+ 2 175.0542 0.26 + 181.0635 C11H7N3+ 1 181.0634 0.05 + 184.0741 C10H8N4+ 1 184.0743 -1.14 + 187.0536 C10H6FN3+ 2 187.054 -2.37 + 188.0619 C10H7FN3+ 2 188.0619 0.17 + 196.062 C10H6N5+ 1 196.0618 1.22 + 196.0871 C12H10N3+ 1 196.0869 1.11 + 197.0822 C11H9N4+ 1 197.0822 0.13 + 201.0697 C11H8FN3+ 2 201.0697 0.12 + 203.0723 C10H8FN4+ 2 203.0728 -2.39 + 216.0681 C15H8N2+ 2 216.0682 -0.33 + 223.0856 C12H9N5+ 1 223.0852 1.79 + 224.0929 C12H10N5+ 1 224.0931 -0.66 + 244.0995 C17H12N2+ 2 244.0995 -0.09 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 53.0386 12363624 63 + 56.0496 2898667.8 14 + 66.0338 26951388 138 + 72.0245 7608062.5 38 + 73.045 3582147.5 18 + 79.0543 6846103 35 + 80.0494 16515472 84 + 81.0698 14928887 76 + 93.0447 34314912 175 + 100.0558 4982719 25 + 104.0372 6659807 34 + 104.0494 16841754 86 + 105.0448 4437092.5 22 + 115.0545 5815270 29 + 118.0399 5477631.5 28 + 119.0481 4778175.5 24 + 120.0557 16260327 83 + 130.04 3393619.5 17 + 132.0556 9228937 47 + 133.0631 3090049.8 15 + 144.0557 8280478 42 + 145.0509 75798256 388 + 157.064 14888789 76 + 161.051 8110438.5 41 + 162.0464 10783143 55 + 168.0553 26658560 136 + 169.0513 9758453 50 + 169.0761 9222243 47 + 170.0712 8582671 43 + 175.0543 9567433 49 + 181.0635 10733757 55 + 184.0741 9598806 49 + 187.0536 4144420.2 21 + 188.0619 145186864 744 + 196.062 22390858 114 + 196.0871 28131038 144 + 197.0822 28095390 143 + 201.0697 27417290 140 + 203.0723 14286407 73 + 216.0681 79459736 407 + 223.0856 3813719.2 19 + 224.0929 8101218 41 + 244.0995 194944096 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002807.txt b/Eawag/MSBNK-Eawag-EQ10002807.txt new file mode 100644 index 00000000000..2bd52f13154 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002807.txt @@ -0,0 +1,132 @@ +ACCESSION: MSBNK-Eawag-EQ10002807 +RECORD_TITLE: BI-4737; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100028 +CH$NAME: BI-4737 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19F2N5 +CH$EXACT_MASS: 343.160852048 +CH$SMILES: F[C@H]1CC[C@@H](CC1)N1C2=C(C=NC=C2)N=C1C1=NN2CCCC2=C1F +CH$IUPAC: InChI=1S/C18H19F2N5/c19-11-3-5-12(6-4-11)25-14-7-8-21-10-13(14)22-18(25)17-16(20)15-2-1-9-24(15)23-17/h7-8,10-12H,1-6,9H2/t11-,12- +CH$LINK: INCHIKEY WOJUKBDBSVWYCH-HAQNSBGRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.342 min +MS$FOCUSED_ION: BASE_PEAK 344.1679 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gba-3900000000-5c8222661c9a85f80366 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0231 C4H3+ 1 51.0229 3.27 + 53.026 C3H3N+ 1 53.026 0.59 + 53.0386 C4H5+ 1 53.0386 0.11 + 56.0495 C3H6N+ 1 56.0495 1.1 + 66.0338 C4H4N+ 1 66.0338 0.07 + 72.0244 C3H3FN+ 1 72.0244 0.49 + 73.045 C4H6F+ 1 73.0448 2.59 + 77.0261 C5H3N+ 2 77.026 0.82 + 78.0339 C5H4N+ 2 78.0338 0.95 + 79.0543 C6H7+ 2 79.0542 0.37 + 80.0369 C4H4N2+ 1 80.0369 0.1 + 81.0699 C6H9+ 2 81.0699 0.17 + 92.0366 C5H4N2+ 2 92.0369 -2.81 + 93.0447 C5H5N2+ 2 93.0447 0.11 + 104.0369 C6H4N2+ 2 104.0369 0.26 + 104.0496 C7H6N+ 2 104.0495 1.04 + 105.0449 C6H5N2+ 2 105.0447 1.8 + 107.0293 C7H4F+ 2 107.0292 1.09 + 114.0341 C8H4N+ 2 114.0338 2.8 + 115.0542 C9H7+ 2 115.0542 -0.02 + 118.04 C6H4N3+ 1 118.04 0.54 + 119.048 C6H5N3+ 1 119.0478 1.51 + 120.0558 C6H6N3+ 1 120.0556 1.45 + 129.0449 C8H5N2+ 2 129.0447 1.36 + 130.0402 C7H4N3+ 1 130.04 1.38 + 132.0557 C7H6N3+ 1 132.0556 0.57 + 134.0399 C3H4F2N4+ 2 134.0399 0.7 + 144.0556 C8H6N3+ 1 144.0556 -0.43 + 145.051 C7H5N4+ 1 145.0509 0.56 + 156.0551 C9H6N3+ 1 156.0556 -3.65 + 161.0509 C9H6FN2+ 2 161.051 -0.61 + 162.0464 C13H6+ 2 162.0464 0.27 + 168.0553 C10H6N3+ 1 168.0556 -1.68 + 169.0502 C9H5N4+ 1 169.0509 -3.81 + 170.0715 C10H8N3+ 1 170.0713 1.33 + 181.0639 C11H7N3+ 1 181.0634 2.24 + 187.0536 C10H6FN3+ 2 187.054 -2.04 + 188.0616 C10H7FN3+ 2 188.0619 -1.12 + 194.0717 C12H8N3+ 1 194.0713 2.11 + 196.0618 C10H6N5+ 1 196.0618 0.05 + 196.0865 C12H10N3+ 1 196.0869 -2.31 + 197.0822 C11H9N4+ 1 197.0822 0.13 + 201.0704 C16H9+ 2 201.0699 2.69 + 203.072 C10H8FN4+ 2 203.0728 -3.67 + 216.0678 C10H7FN5+ 2 216.068 -0.82 + 244.0995 C17H12N2+ 2 244.0995 0.04 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 51.0231 6937151.5 73 + 53.026 2569729.2 27 + 53.0386 23081450 244 + 56.0495 5225665 55 + 66.0338 39263592 415 + 72.0244 21240958 224 + 73.045 5960939.5 63 + 77.0261 7798454.5 82 + 78.0339 15632655 165 + 79.0543 10910991 115 + 80.0369 11096866 117 + 81.0699 8296903.5 87 + 92.0366 4573745 48 + 93.0447 31511970 333 + 104.0369 54883656 581 + 104.0496 10386342 109 + 105.0449 12533251 132 + 107.0293 4991815.5 52 + 114.0341 16713447 176 + 115.0542 5815105 61 + 118.04 14912911 157 + 119.048 5347692.5 56 + 120.0558 10089647 106 + 129.0449 4766850 50 + 130.0402 10418789 110 + 132.0557 5437609 57 + 134.0399 8709581 92 + 144.0556 9605030 101 + 145.051 94358616 999 + 156.0551 8051379.5 85 + 161.0509 12417210 131 + 162.0464 15284483 161 + 168.0553 38378708 406 + 169.0502 17418264 184 + 170.0715 10297857 109 + 181.0639 10080463 106 + 187.0536 6746556 71 + 188.0616 46419616 491 + 194.0717 9634877 102 + 196.0618 9136080 96 + 196.0865 4231601 44 + 197.0822 5874128.5 62 + 201.0704 6358829.5 67 + 203.072 9525525 100 + 216.0678 8933724 94 + 244.0995 9163897 97 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002808.txt b/Eawag/MSBNK-Eawag-EQ10002808.txt new file mode 100644 index 00000000000..b1745d84181 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002808.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-Eawag-EQ10002808 +RECORD_TITLE: BI-4737; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100028 +CH$NAME: BI-4737 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19F2N5 +CH$EXACT_MASS: 343.160852048 +CH$SMILES: F[C@H]1CC[C@@H](CC1)N1C2=C(C=NC=C2)N=C1C1=NN2CCCC2=C1F +CH$IUPAC: InChI=1S/C18H19F2N5/c19-11-3-5-12(6-4-11)25-14-7-8-21-10-13(14)22-18(25)17-16(20)15-2-1-9-24(15)23-17/h7-8,10-12H,1-6,9H2/t11-,12- +CH$LINK: INCHIKEY WOJUKBDBSVWYCH-HAQNSBGRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.342 min +MS$FOCUSED_ION: BASE_PEAK 344.1679 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0v00-9700000000-4a76b6c9eba42f2c0080 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 0.98 + 51.023 C4H3+ 1 51.0229 2.37 + 52.0183 C3H2N+ 1 52.0182 1.64 + 53.0261 C3H3N+ 1 53.026 2.47 + 53.0386 C4H5+ 1 53.0386 -0.39 + 56.0496 C3H6N+ 1 56.0495 1.91 + 63.0228 C5H3+ 2 63.0229 -1.32 + 64.0182 C4H2N+ 1 64.0182 0.3 + 66.0338 C4H4N+ 1 66.0338 -0.04 + 72.0244 C3H3FN+ 1 72.0244 -0.04 + 76.0182 C5H2N+ 2 76.0182 0.07 + 77.0261 C5H3N+ 2 77.026 0.72 + 77.0386 C6H5+ 2 77.0386 0.29 + 78.0338 C5H4N+ 2 78.0338 -0.81 + 79.0417 C5H5N+ 2 79.0417 1.18 + 79.0542 C6H7+ 2 79.0542 -0.4 + 80.0371 C4H4N2+ 1 80.0369 2.77 + 80.0495 C5H6N+ 2 80.0495 -0.22 + 85.032 C4H4FN+ 1 85.0322 -2.81 + 88.0185 C6H2N+ 1 88.0182 3.91 + 92.0373 C5H4N2+ 1 92.0369 4.16 + 93.0448 C5H5N2+ 2 93.0447 0.93 + 96.0242 F2H2N4+ 2 96.0242 -0.19 + 103.0291 C6H3N2+ 2 103.0291 -0.12 + 104.0369 C6H4N2+ 2 104.0369 0.33 + 104.0496 C7H6N+ 2 104.0495 1.04 + 107.0291 C7H4F+ 2 107.0292 -0.91 + 114.0343 C8H4N+ 1 114.0338 3.74 + 118.0399 C6H4N3+ 1 118.04 -1.01 + 119.0481 C6H5N3+ 1 119.0478 2.28 + 120.0558 C6H6N3+ 1 120.0556 1.07 + 129.0448 C8H5N2+ 2 129.0447 0.53 + 130.0402 C7H4N3+ 1 130.04 1.73 + 134.0399 C3H4F2N4+ 2 134.0399 0.59 + 142.0532 C9H6N2+ 1 142.0525 4.35 + 144.0559 C8H6N3+ 1 144.0556 2.01 + 145.051 C7H5N4+ 1 145.0509 0.77 + 156.0555 C9H6N3+ 1 156.0556 -0.62 + 157.0632 C9H7N3+ 1 157.0634 -1.28 + 162.0464 C13H6+ 2 162.0464 0.08 + 168.0554 C10H6N3+ 1 168.0556 -1.32 + 169.0507 C9H5N4+ 1 169.0509 -0.92 + 180.0562 C11H6N3+ 1 180.0556 3.25 + 188.0617 C10H7FN3+ 2 188.0619 -1.04 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 50.0152 5401130.5 73 + 51.023 11938965 163 + 52.0183 7073162 96 + 53.0261 4311762 58 + 53.0386 28496016 389 + 56.0496 4443739 60 + 63.0228 3969953.2 54 + 64.0182 9804474 133 + 66.0338 40532792 553 + 72.0244 16850090 230 + 76.0182 16462209 224 + 77.0261 47460044 648 + 77.0386 7650220.5 104 + 78.0338 19547120 266 + 79.0417 22046652 301 + 79.0542 8672171 118 + 80.0371 15812888 215 + 80.0495 7790526 106 + 85.032 3496450.8 47 + 88.0185 3959364.8 54 + 92.0373 14608382 199 + 93.0448 27019954 368 + 96.0242 5343157.5 72 + 103.0291 6498694 88 + 104.0369 73155216 999 + 104.0496 6980755 95 + 107.0291 11486577 156 + 114.0343 23080966 315 + 118.0399 27431780 374 + 119.0481 4640843.5 63 + 120.0558 4245450 57 + 129.0448 7171508.5 97 + 130.0402 8809480 120 + 134.0399 6006468.5 82 + 142.0532 2395174.2 32 + 144.0559 9367846 127 + 145.051 50812720 693 + 156.0555 9376844 128 + 157.0632 6738689 92 + 162.0464 3834821.8 52 + 168.0554 14878077 203 + 169.0507 6294382 85 + 180.0562 5013730.5 68 + 188.0617 3736282.8 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002809.txt b/Eawag/MSBNK-Eawag-EQ10002809.txt new file mode 100644 index 00000000000..6d0687e932e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002809.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10002809 +RECORD_TITLE: BI-4737; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100028 +CH$NAME: BI-4737 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19F2N5 +CH$EXACT_MASS: 343.160852048 +CH$SMILES: F[C@H]1CC[C@@H](CC1)N1C2=C(C=NC=C2)N=C1C1=NN2CCCC2=C1F +CH$IUPAC: InChI=1S/C18H19F2N5/c19-11-3-5-12(6-4-11)25-14-7-8-21-10-13(14)22-18(25)17-16(20)15-2-1-9-24(15)23-17/h7-8,10-12H,1-6,9H2/t11-,12- +CH$LINK: INCHIKEY WOJUKBDBSVWYCH-HAQNSBGRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.342 min +MS$FOCUSED_ION: BASE_PEAK 344.1679 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1681 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9300000000-311796f1e33e2d957985 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.39 + 51.0229 C4H3+ 1 51.0229 0.28 + 52.0181 C3H2N+ 1 52.0182 -0.78 + 53.0387 C4H5+ 1 53.0386 2.05 + 56.0495 C3H6N+ 1 56.0495 1.03 + 63.0231 C5H3+ 1 63.0229 2.01 + 64.0183 C4H2N+ 1 64.0182 1.97 + 65.0388 C5H5+ 1 65.0386 3.02 + 66.0339 C4H4N+ 1 66.0338 0.77 + 72.0245 C3H3FN+ 1 72.0244 0.81 + 76.0182 C5H2N+ 2 76.0182 0.07 + 77.026 C5H3N+ 2 77.026 -0.27 + 77.0386 C6H5+ 2 77.0386 0.58 + 78.0337 C5H4N+ 2 78.0338 -1.1 + 79.0416 C5H5N+ 2 79.0417 -1.04 + 80.0371 C4H4N2+ 1 80.0369 2.29 + 88.0182 C6H2N+ 2 88.0182 0.01 + 92.0369 C5H4N2+ 2 92.0369 -0.48 + 93.0448 C5H5N2+ 2 93.0447 0.93 + 103.0293 C6H3N2+ 2 103.0291 2.03 + 104.0369 C6H4N2+ 2 104.0369 -0.11 + 105.0448 C6H5N2+ 2 105.0447 1.15 + 107.0292 C7H4F+ 2 107.0292 0.09 + 114.034 C8H4N+ 2 114.0338 1.13 + 118.0397 C6H4N3+ 1 118.04 -2.49 + 130.0402 C7H4N3+ 1 130.04 1.85 + 145.0511 C7H5N4+ 1 145.0509 1.71 + 168.0556 C10H6N3+ 1 168.0556 -0.32 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 50.0151 16886284 241 + 51.0229 14587681 208 + 52.0181 13326471 190 + 53.0387 12124373 173 + 56.0495 3102153 44 + 63.0231 5369277 76 + 64.0183 14614144 208 + 65.0388 4233359 60 + 66.0339 27428502 391 + 72.0245 5321755.5 76 + 76.0182 32400704 462 + 77.026 69927224 999 + 77.0386 4682499.5 66 + 78.0337 15262809 218 + 79.0416 19195578 274 + 80.0371 10221972 146 + 88.0182 6347546.5 90 + 92.0369 11905501 170 + 93.0448 18041200 257 + 103.0293 4810042 68 + 104.0369 42887700 612 + 105.0448 9855533 140 + 107.0292 4986745 71 + 114.034 11304719 161 + 118.0397 17717340 253 + 130.0402 5814532.5 83 + 145.0511 13463261 192 + 168.0556 4878932.5 69 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002901.txt b/Eawag/MSBNK-Eawag-EQ10002901.txt new file mode 100644 index 00000000000..e24e3204afe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002901.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10002901 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.330 min +MS$FOCUSED_ION: BASE_PEAK 530.2868 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0000090000-972a6b534e5109783ae7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 487.2838 C28H35N6O2+ 1 487.2816 4.44 + 530.2873 C29H36N7O3+ 1 530.2874 -0.19 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 487.2838 5925870.5 5 + 530.2873 1086272768 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002902.txt b/Eawag/MSBNK-Eawag-EQ10002902.txt new file mode 100644 index 00000000000..2da518c4996 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002902.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10002902 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.330 min +MS$FOCUSED_ION: BASE_PEAK 530.2868 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0403390000-2de94aa01e48bf4431aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.9 + 95.0604 C5H7N2+ 1 95.0604 -0.1 + 112.0869 C5H10N3+ 1 112.0869 -0.44 + 113.0711 C5H9N2O+ 1 113.0709 1.32 + 114.1026 C5H12N3+ 1 114.1026 0.13 + 115.0864 C5H11N2O+ 1 115.0866 -1.47 + 120.0807 C8H10N+ 1 120.0808 -0.31 + 140.0818 C6H10N3O+ 1 140.0818 0.02 + 146.0595 C9H8NO+ 1 146.06 -3.82 + 157.1085 C6H13N4O+ 1 157.1084 0.84 + 163.0865 C9H11N2O+ 1 163.0866 -0.27 + 167.0854 C13H11+ 1 167.0855 -0.57 + 212.107 C14H14NO+ 1 212.107 0.01 + 302.1614 C15H20N5O2+ 2 302.1612 0.98 + 306.1595 C19H20N3O+ 2 306.1601 -2.03 + 309.1595 C19H21N2O2+ 2 309.1598 -0.92 + 319.1874 C15H23N6O2+ 1 319.1877 -1.03 + 334.1549 C20H20N3O2+ 3 334.155 -0.45 + 453.2289 C28H29N4O2+ 2 453.2285 0.92 + 471.2394 C28H31N4O3+ 2 471.2391 0.65 + 487.2816 C28H35N6O2+ 1 487.2816 0.05 + 530.2874 C29H36N7O3+ 1 530.2874 0.04 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 70.0651 14814499 41 + 95.0604 2380458.2 6 + 112.0869 28337448 78 + 113.0711 5180196 14 + 114.1026 3929258.5 10 + 115.0864 22810198 63 + 120.0807 36438780 101 + 140.0818 2171825.5 6 + 146.0595 2102995.5 5 + 157.1085 1051060.1 2 + 163.0865 34517172 95 + 167.0854 27149702 75 + 212.107 35874652 99 + 302.1614 6516554.5 18 + 306.1595 9959305 27 + 309.1595 19251642 53 + 319.1874 12371462 34 + 334.1549 73300600 203 + 453.2289 12650489 35 + 471.2394 15379955 42 + 487.2816 97462968 270 + 530.2874 360165088 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002903.txt b/Eawag/MSBNK-Eawag-EQ10002903.txt new file mode 100644 index 00000000000..42f8c519522 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002903.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Eawag-EQ10002903 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.330 min +MS$FOCUSED_ION: BASE_PEAK 530.2868 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-044i-2910000000-0cf4c6bbe922b8030010 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0556 CH6N3+ 1 60.0556 -1.1 + 70.0651 C4H8N+ 1 70.0651 -0.68 + 71.0489 C4H7O+ 1 71.0491 -4.08 + 72.0806 C4H10N+ 1 72.0808 -1.82 + 85.0758 C4H9N2+ 1 85.076 -2.66 + 93.0699 C7H9+ 1 93.0699 -0.19 + 95.0603 C5H7N2+ 1 95.0604 -0.82 + 97.076 C5H9N2+ 1 97.076 -0.3 + 112.0869 C5H10N3+ 1 112.0869 -0.58 + 113.0708 C5H9N2O+ 1 113.0709 -1.05 + 114.1025 C5H12N3+ 1 114.1026 -0.94 + 115.0865 C5H11N2O+ 1 115.0866 -0.47 + 118.0653 C8H8N+ 1 118.0651 1.21 + 120.0807 C8H10N+ 1 120.0808 -0.38 + 130.0974 C5H12N3O+ 1 130.0975 -0.54 + 134.06 C8H8NO+ 1 134.06 -0.08 + 140.0821 C6H10N3O+ 1 140.0818 1.87 + 146.0599 C9H8NO+ 1 146.06 -1 + 157.1081 C6H13N4O+ 1 157.1084 -1.88 + 163.0865 C9H11N2O+ 1 163.0866 -0.83 + 167.0854 C13H11+ 1 167.0855 -0.57 + 200.1067 C13H14NO+ 1 200.107 -1.59 + 212.1069 C14H14NO+ 1 212.107 -0.63 + 302.1614 C15H20N5O2+ 2 302.1612 0.78 + 306.1606 C19H20N3O+ 2 306.1601 1.65 + 309.16 C19H21N2O2+ 2 309.1598 0.66 + 319.1879 C15H23N6O2+ 2 319.1877 0.59 + 334.1546 C20H20N3O2+ 2 334.155 -1.09 + 453.2284 C28H29N4O2+ 2 453.2285 -0.22 + 487.2819 C28H35N6O2+ 1 487.2816 0.55 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 60.0556 1449518.8 8 + 70.0651 119386208 714 + 71.0489 1460629.2 8 + 72.0806 10747642 64 + 85.0758 1620515.4 9 + 93.0699 7219601 43 + 95.0603 18811430 112 + 97.076 9197249 55 + 112.0869 98809144 591 + 113.0708 14822458 88 + 114.1025 24566806 147 + 115.0865 66282712 396 + 118.0653 1532087.8 9 + 120.0807 79421408 475 + 130.0974 11189986 67 + 134.06 8920428 53 + 140.0821 2661198.5 15 + 146.0599 53986792 323 + 157.1081 3431955.8 20 + 163.0865 74367688 445 + 167.0854 166817632 999 + 200.1067 3487708.2 20 + 212.1069 89943320 538 + 302.1614 10283599 61 + 306.1606 9481747 56 + 309.16 5169231.5 30 + 319.1879 10224261 61 + 334.1546 6921904.5 41 + 453.2284 2244297.2 13 + 487.2819 4000937.8 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002904.txt b/Eawag/MSBNK-Eawag-EQ10002904.txt new file mode 100644 index 00000000000..09b562e725a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002904.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ10002904 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.330 min +MS$FOCUSED_ION: BASE_PEAK 530.2868 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01b9-3900000000-d41ca8628a5082ee436c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0557 CH6N3+ 1 60.0556 1.76 + 68.0496 C4H6N+ 1 68.0495 1.54 + 70.0651 C4H8N+ 1 70.0651 -0.46 + 71.049 C4H7O+ 1 71.0491 -1.61 + 72.0808 C4H10N+ 1 72.0808 0.09 + 85.076 C4H9N2+ 1 85.076 -0.51 + 91.0542 C7H7+ 1 91.0542 0.17 + 93.0698 C7H9+ 1 93.0699 -0.6 + 95.0603 C5H7N2+ 1 95.0604 -0.34 + 97.0759 C5H9N2+ 1 97.076 -1.79 + 98.0599 C5H8NO+ 1 98.06 -1.31 + 106.0649 C7H8N+ 1 106.0651 -1.68 + 112.0869 C5H10N3+ 1 112.0869 -0.37 + 113.0707 C5H9N2O+ 1 113.0709 -2.4 + 114.1027 C5H12N3+ 1 114.1026 1.27 + 115.0867 C5H11N2O+ 1 115.0866 0.66 + 118.0649 C8H8N+ 1 118.0651 -1.64 + 119.049 C8H7O+ 1 119.0491 -0.98 + 120.0807 C8H10N+ 1 120.0808 -0.31 + 130.0976 C5H12N3O+ 1 130.0975 1.11 + 134.0601 C8H8NO+ 1 134.06 0.6 + 146.06 C9H8NO+ 1 146.06 -0.48 + 152.0619 C12H8+ 1 152.0621 -0.95 + 163.0864 C9H11N2O+ 1 163.0866 -0.93 + 165.0701 C13H9+ 1 165.0699 1.14 + 166.0774 C13H10+ 1 166.0777 -1.6 + 167.0855 C13H11+ 1 167.0855 -0.39 + 168.0888 C8H12N2O2+ 1 168.0893 -2.86 + 212.107 C14H14NO+ 1 212.107 -0.06 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 60.0557 1920707.2 7 + 68.0496 1751902.1 6 + 70.0651 168424608 618 + 71.049 4739216 17 + 72.0808 15213271 55 + 85.076 3503702 12 + 91.0542 8298764.5 30 + 93.0698 19197150 70 + 95.0603 17966426 65 + 97.0759 10016182 36 + 98.0599 3842175.5 14 + 106.0649 12548478 46 + 112.0869 58006500 213 + 113.0707 9821923 36 + 114.1027 11254560 41 + 115.0867 26666998 97 + 118.0649 7809835 28 + 119.049 3678873.5 13 + 120.0807 44557924 163 + 130.0976 6188315.5 22 + 134.0601 20702660 76 + 146.06 63399920 232 + 152.0619 9165037 33 + 163.0864 18972978 69 + 165.0701 10030035 36 + 166.0774 4125427.5 15 + 167.0855 272036608 999 + 168.0888 5426681.5 19 + 212.107 19182376 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002905.txt b/Eawag/MSBNK-Eawag-EQ10002905.txt new file mode 100644 index 00000000000..eb590dbe892 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002905.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10002905 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.330 min +MS$FOCUSED_ION: BASE_PEAK 530.2868 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01b9-4900000000-22126eceb9c63975a413 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0556 CH6N3+ 1 60.0556 -0.02 + 68.0494 C4H6N+ 1 68.0495 -0.48 + 70.0651 C4H8N+ 1 70.0651 -0.68 + 71.0492 C4H7O+ 1 71.0491 0.97 + 72.0807 C4H10N+ 1 72.0808 -1.08 + 77.0385 C6H5+ 1 77.0386 -0.51 + 79.0542 C6H7+ 1 79.0542 -0.69 + 85.0758 C4H9N2+ 1 85.076 -2.93 + 91.0542 C7H7+ 1 91.0542 -0.67 + 93.0698 C7H9+ 1 93.0699 -0.69 + 95.049 C6H7O+ 1 95.0491 -1.43 + 95.0603 C5H7N2+ 1 95.0604 -1.06 + 97.0759 C5H9N2+ 1 97.076 -1.16 + 98.0598 C5H8NO+ 1 98.06 -2.24 + 103.0543 C8H7+ 1 103.0542 0.86 + 106.0651 C7H8N+ 1 106.0651 -0.31 + 112.0869 C5H10N3+ 1 112.0869 -0.23 + 113.071 C5H9N2O+ 1 113.0709 0.64 + 114.1025 C5H12N3+ 1 114.1026 -0.67 + 115.0865 C5H11N2O+ 1 115.0866 -0.6 + 118.0651 C8H8N+ 1 118.0651 -0.09 + 119.0494 C8H7O+ 1 119.0491 2.41 + 120.0808 C8H10N+ 1 120.0808 0.39 + 130.0973 C5H12N3O+ 1 130.0975 -1.12 + 134.06 C8H8NO+ 1 134.06 -0.65 + 146.06 C9H8NO+ 1 146.06 -0.06 + 152.062 C12H8+ 1 152.0621 -0.15 + 163.0865 C9H11N2O+ 1 163.0866 -0.37 + 165.0699 C13H9+ 1 165.0699 0.22 + 166.0778 C13H10+ 1 166.0777 0.32 + 167.0854 C13H11+ 1 167.0855 -0.57 + 168.0887 C8H12N2O2+ 2 168.0893 -3.85 + 212.1067 C14H14NO+ 2 212.107 -1.35 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 60.0556 3836333 15 + 68.0494 4895336 19 + 70.0651 174734592 709 + 71.0492 6027881 24 + 72.0807 15141329 61 + 77.0385 2574946.5 10 + 79.0542 1735115.6 7 + 85.0758 4659618 18 + 91.0542 19528496 79 + 93.0698 24468938 99 + 95.049 1834410 7 + 95.0603 11869791 48 + 97.0759 13122939 53 + 98.0598 4205412 17 + 103.0543 2181109.5 8 + 106.0651 20824992 84 + 112.0869 26504318 107 + 113.071 3726898.2 15 + 114.1025 5939973 24 + 115.0865 8455780 34 + 118.0651 11832577 48 + 119.0494 7299202 29 + 120.0808 27725790 112 + 130.0973 5078310.5 20 + 134.06 9486662 38 + 146.06 48974608 198 + 152.062 46705176 189 + 163.0865 2318101.2 9 + 165.0699 50639088 205 + 166.0778 17960566 72 + 167.0854 245991632 999 + 168.0887 9866733 40 + 212.1067 1692393.6 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002906.txt b/Eawag/MSBNK-Eawag-EQ10002906.txt new file mode 100644 index 00000000000..9fc4f30554e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002906.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ10002906 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.330 min +MS$FOCUSED_ION: BASE_PEAK 530.2868 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01b9-4900000000-fe5f2733e53442da73d0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0556 CH6N3+ 1 60.0556 -0.91 + 68.0495 C4H6N+ 1 68.0495 0.08 + 70.0651 C4H8N+ 1 70.0651 -0.35 + 71.0491 C4H7O+ 1 71.0491 -0.96 + 72.0808 C4H10N+ 1 72.0808 0.62 + 77.0384 C6H5+ 1 77.0386 -2.68 + 79.0541 C6H7+ 1 79.0542 -1.37 + 80.0492 C5H6N+ 1 80.0495 -3.37 + 85.0759 C4H9N2+ 1 85.076 -1.5 + 91.0542 C7H7+ 1 91.0542 -0.41 + 93.0698 C7H9+ 1 93.0699 -0.6 + 95.0489 C6H7O+ 1 95.0491 -3.03 + 95.0607 C5H7N2+ 1 95.0604 2.95 + 97.0762 C5H9N2+ 1 97.076 1.59 + 98.0598 C5H8NO+ 1 98.06 -2.01 + 103.0544 C8H7+ 1 103.0542 1.75 + 106.0651 C7H8N+ 1 106.0651 -0.6 + 112.0871 C5H10N3+ 1 112.0869 1.94 + 113.0707 C5H9N2O+ 1 113.0709 -2.46 + 118.0653 C8H8N+ 1 118.0651 1.47 + 119.0491 C8H7O+ 1 119.0491 -0.09 + 119.0599 C7H7N2+ 1 119.0604 -3.64 + 120.0808 C8H10N+ 1 120.0808 0.13 + 128.0618 C10H8+ 1 128.0621 -2.02 + 134.06 C8H8NO+ 1 134.06 -0.65 + 141.07 C11H9+ 1 141.0699 0.65 + 146.0599 C9H8NO+ 1 146.06 -0.68 + 151.0543 C12H7+ 1 151.0542 0.64 + 152.062 C12H8+ 1 152.0621 -0.55 + 153.0658 C7H9N2O2+ 1 153.0659 -0.57 + 165.0699 C13H9+ 1 165.0699 -0.15 + 166.0776 C13H10+ 1 166.0777 -0.5 + 167.0854 C13H11+ 1 167.0855 -0.57 + 168.0893 C8H12N2O2+ 1 168.0893 -0.31 + 169.0645 C12H9O+ 1 169.0648 -1.48 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 60.0556 2547673.2 15 + 68.0495 4850410.5 29 + 70.0651 162480384 999 + 71.0491 4199423 25 + 72.0808 10092918 62 + 77.0384 2736165.5 16 + 79.0541 4439199.5 27 + 80.0492 1441574.1 8 + 85.0759 4184043.5 25 + 91.0542 41365880 254 + 93.0698 22664266 139 + 95.0489 3568809.8 21 + 95.0607 7137881.5 43 + 97.0762 6409271.5 39 + 98.0598 3618517.8 22 + 103.0544 3137718 19 + 106.0651 20963384 128 + 112.0871 10012691 61 + 113.0707 2516874.5 15 + 118.0653 12688874 78 + 119.0491 10438319 64 + 119.0599 2741179.2 16 + 120.0808 13570287 83 + 128.0618 2563211.5 15 + 134.06 2198342.8 13 + 141.07 4220404 25 + 146.0599 18897660 116 + 151.0543 3215422.8 19 + 152.062 107440400 660 + 153.0658 2608938 16 + 165.0699 102844280 632 + 166.0776 34600004 212 + 167.0854 148642016 913 + 168.0893 4980455 30 + 169.0645 3298645 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002907.txt b/Eawag/MSBNK-Eawag-EQ10002907.txt new file mode 100644 index 00000000000..03f389e2107 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002907.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ10002907 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.330 min +MS$FOCUSED_ION: BASE_PEAK 530.2868 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gi0-4900000000-cc280d6f231c67481f15 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0557 CH6N3+ 1 60.0556 0.49 + 65.0386 C5H5+ 1 65.0386 0.79 + 68.0495 C4H6N+ 1 68.0495 0.41 + 70.0651 C4H8N+ 1 70.0651 -0.35 + 71.0489 C4H7O+ 1 71.0491 -2.89 + 72.0808 C4H10N+ 1 72.0808 0.09 + 77.0385 C6H5+ 1 77.0386 -0.41 + 79.0544 C6H7+ 1 79.0542 1.82 + 80.0495 C5H6N+ 1 80.0495 0.35 + 85.0761 C4H9N2+ 1 85.076 0.66 + 91.0542 C7H7+ 1 91.0542 -0.33 + 93.07 C7H9+ 1 93.0699 1.69 + 95.0492 C6H7O+ 1 95.0491 0.34 + 95.0603 C5H7N2+ 1 95.0604 -0.66 + 97.0756 C5H9N2+ 1 97.076 -4.15 + 103.0539 C8H7+ 1 103.0542 -2.84 + 105.0448 C6H5N2+ 1 105.0447 0.49 + 106.0651 C7H8N+ 1 106.0651 -0.24 + 109.065 C7H9O+ 1 109.0648 1.54 + 115.0541 C9H7+ 1 115.0542 -1.34 + 118.0654 C8H8N+ 1 118.0651 2.11 + 119.049 C8H7O+ 1 119.0491 -0.86 + 119.0601 C7H7N2+ 1 119.0604 -1.97 + 128.0622 C10H8+ 1 128.0621 1.43 + 141.0698 C11H9+ 1 141.0699 -0.21 + 146.0598 C9H8NO+ 1 146.06 -1.31 + 151.0542 C12H7+ 1 151.0542 -0.27 + 152.062 C12H8+ 1 152.0621 -0.45 + 153.0653 C7H9N2O2+ 1 153.0659 -3.76 + 164.0625 C13H8+ 1 164.0621 2.71 + 165.0698 C13H9+ 1 165.0699 -0.52 + 166.0774 C13H10+ 1 166.0777 -2.06 + 167.0857 C13H11+ 1 167.0855 0.89 + 169.0649 C12H9O+ 1 169.0648 0.78 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 60.0557 1783768.9 11 + 65.0386 7422532.5 45 + 68.0495 7883476.5 48 + 70.0651 115934640 717 + 71.0489 2154926 13 + 72.0808 5366752.5 33 + 77.0385 10856739 67 + 79.0544 6277624.5 38 + 80.0495 2001665.5 12 + 85.0761 1414763.9 8 + 91.0542 58599252 362 + 93.07 7769199.5 48 + 95.0492 9665920 59 + 95.0603 1849300.4 11 + 97.0756 1910049.5 11 + 103.0539 3135139.5 19 + 105.0448 3495964.5 21 + 106.0651 4797126.5 29 + 109.065 2106964.2 13 + 115.0541 6317037 39 + 118.0654 4501085 27 + 119.049 2963052 18 + 119.0601 1203089 7 + 128.0622 14065332 87 + 141.0698 11762753 72 + 146.0598 2608270.8 16 + 151.0542 4836341.5 29 + 152.062 153911936 952 + 153.0653 6149149.5 38 + 164.0625 2455143.5 15 + 165.0698 161351280 999 + 166.0774 33900900 209 + 167.0857 15105948 93 + 169.0649 5632701.5 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002908.txt b/Eawag/MSBNK-Eawag-EQ10002908.txt new file mode 100644 index 00000000000..441613dcf39 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002908.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ10002908 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.330 min +MS$FOCUSED_ION: BASE_PEAK 530.2868 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-3900000000-e5236cf0a319dea49644 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.85 + 68.0495 C4H6N+ 1 68.0495 -0.03 + 70.0651 C4H8N+ 1 70.0651 -0.57 + 77.0384 C6H5+ 1 77.0386 -1.69 + 78.0463 C6H6+ 1 78.0464 -0.74 + 79.0544 C6H7+ 1 79.0542 2.4 + 80.0493 C5H6N+ 1 80.0495 -1.94 + 89.0387 C7H5+ 1 89.0386 0.87 + 91.0542 C7H7+ 1 91.0542 -0.58 + 93.0697 C7H9+ 1 93.0699 -1.42 + 95.049 C6H7O+ 1 95.0491 -1.19 + 102.0461 C8H6+ 1 102.0464 -2.51 + 103.0542 C8H7+ 1 103.0542 -0.4 + 105.0444 C6H5N2+ 1 105.0447 -3.14 + 115.0541 C9H7+ 1 115.0542 -1.41 + 126.0467 C10H6+ 1 126.0464 2.22 + 127.0542 C10H7+ 1 127.0542 -0.49 + 128.0621 C10H8+ 1 128.0621 0 + 139.0542 C11H7+ 1 139.0542 -0.24 + 141.0696 C11H9+ 1 141.0699 -1.73 + 150.0467 C12H6+ 1 150.0464 2.05 + 151.0544 C12H7+ 1 151.0542 1.05 + 152.062 C12H8+ 1 152.0621 -0.65 + 153.0651 C7H9N2O2+ 2 153.0659 -4.76 + 163.0538 C13H7+ 1 163.0542 -2.62 + 164.0622 C13H8+ 1 164.0621 0.85 + 165.0698 C13H9+ 1 165.0699 -0.71 + 169.0645 C12H9O+ 1 169.0648 -1.75 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 65.0385 19732848 118 + 68.0495 5302920.5 31 + 70.0651 68360648 409 + 77.0384 15396937 92 + 78.0463 2643337 15 + 79.0544 2627618.5 15 + 80.0493 2035524.8 12 + 89.0387 2234734.5 13 + 91.0542 48497240 290 + 93.0697 2084586.8 12 + 95.049 12371154 74 + 102.0461 2931096.2 17 + 103.0542 1370988.4 8 + 105.0444 4055646 24 + 115.0541 28507388 170 + 126.0467 2585684 15 + 127.0542 1937909.8 11 + 128.0621 27351184 163 + 139.0542 8375912.5 50 + 141.0696 11509634 68 + 150.0467 4682361.5 28 + 151.0544 6659033.5 39 + 152.062 121984288 729 + 153.0651 3073555 18 + 163.0538 3206810 19 + 164.0622 13186120 78 + 165.0698 166963744 999 + 169.0645 8041661.5 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002909.txt b/Eawag/MSBNK-Eawag-EQ10002909.txt new file mode 100644 index 00000000000..277d87991e1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002909.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10002909 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.330 min +MS$FOCUSED_ION: BASE_PEAK 530.2868 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-3900000000-407ca66cd73555b1aa9f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 1 63.0229 -1.68 + 65.0386 C5H5+ 1 65.0386 0.09 + 68.0494 C4H6N+ 1 68.0495 -1.83 + 70.0651 C4H8N+ 1 70.0651 -0.68 + 77.0386 C6H5+ 1 77.0386 0.88 + 78.0464 C6H6+ 1 78.0464 0.33 + 89.0384 C7H5+ 1 89.0386 -1.53 + 91.0542 C7H7+ 1 91.0542 0.09 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 102.0464 C8H6+ 1 102.0464 0.33 + 105.0443 C6H5N2+ 1 105.0447 -3.79 + 115.0542 C9H7+ 1 115.0542 -0.48 + 126.0465 C10H6+ 1 126.0464 0.77 + 127.0538 C10H7+ 1 127.0542 -3.19 + 128.062 C10H8+ 1 128.0621 -0.12 + 139.0542 C11H7+ 1 139.0542 -0.24 + 141.0706 C11H9+ 1 141.0699 4.87 + 150.0463 C12H6+ 1 150.0464 -0.69 + 151.0546 C12H7+ 1 151.0542 2.46 + 152.0621 C12H8+ 1 152.0621 0.25 + 163.0542 C13H7+ 1 163.0542 0.09 + 164.0619 C13H8+ 1 164.0621 -0.82 + 165.0698 C13H9+ 1 165.0699 -0.52 + 169.0647 C12H9O+ 1 169.0648 -0.57 + 179.0608 C12H7N2+ 1 179.0604 2.31 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 63.0228 6298014.5 63 + 65.0386 26698062 268 + 68.0494 2771081 27 + 70.0651 27836088 279 + 77.0386 10943339 109 + 78.0464 8643624 86 + 89.0384 6782290.5 68 + 91.0542 26339782 264 + 95.0491 10040577 100 + 102.0464 9277064 93 + 105.0443 1855207.2 18 + 115.0542 42535252 427 + 126.0465 12381947 124 + 127.0538 2319359 23 + 128.062 19783128 198 + 139.0542 14787273 148 + 141.0706 2668139 26 + 150.0463 8145509.5 81 + 151.0546 6926292.5 69 + 152.0621 49949240 501 + 163.0542 12052865 121 + 164.0619 23437554 235 + 165.0698 99498360 999 + 169.0647 15188294 152 + 179.0608 3864638.2 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002951.txt b/Eawag/MSBNK-Eawag-EQ10002951.txt new file mode 100644 index 00000000000..d4ab9d96084 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002951.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10002951 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.319 min +MS$FOCUSED_ION: BASE_PEAK 574.2784 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01t9-0008090000-8c2bde3c7ffc9f8b7455 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 138.0676 C6H8N3O- 1 138.0673 2.51 + 156.0781 C6H10N3O2- 1 156.0779 1.91 + 161.0722 C9H9N2O- 1 161.072 0.75 + 167.0867 C13H11- 1 167.0866 0.67 + 198.0994 C7H12N5O2- 1 198.0996 -1.43 + 204.0776 C10H10N3O2- 1 204.0779 -1.19 + 275.1504 C14H19N4O2- 2 275.1513 -3.3 + 300.1459 C15H18N5O2- 1 300.1466 -2.45 + 317.1732 C15H21N6O2- 2 317.1731 0.24 + 318.1567 C15H20N5O3- 1 318.1572 -1.41 + 334.1988 C15H24N7O2- 1 334.1997 -2.64 + 343.1522 C16H19N6O3- 1 343.1524 -0.64 + 360.1788 C16H22N7O3- 1 360.179 -0.47 + 361.1816 C24H25O3- 1 361.1809 1.89 + 485.2672 C28H33N6O2- 1 485.267 0.29 + 528.2731 C29H34N7O3- 1 528.2729 0.5 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 138.0676 29863 1 + 156.0781 35445.5 1 + 161.0722 108194.5 5 + 167.0867 461681.2 22 + 198.0994 273806.5 13 + 204.0776 43898.3 2 + 275.1504 22879.4 1 + 300.1459 25424 1 + 317.1732 2026821.6 100 + 318.1567 1557400.9 77 + 334.1988 138988.4 6 + 343.1522 865018.6 43 + 360.1788 14166026 704 + 361.1816 817145.2 40 + 485.2672 666660 33 + 528.2731 20079488 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002952.txt b/Eawag/MSBNK-Eawag-EQ10002952.txt new file mode 100644 index 00000000000..3e0b86d4f34 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002952.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ10002952 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.319 min +MS$FOCUSED_ION: BASE_PEAK 574.2784 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0917000000-55e255d40392fb695088 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 110.0725 C5H8N3- 1 110.0724 0.88 + 113.0721 C5H9N2O- 1 113.072 0.36 + 118.0662 C8H8N- 1 118.0662 -0.54 + 136.0519 C6H6N3O- 1 136.0516 1.86 + 137.0826 C6H9N4- 1 137.0833 -4.86 + 138.0672 C6H8N3O- 1 138.0673 -0.69 + 139.0513 C6H7N2O2- 1 139.0513 0.24 + 155.0939 C6H11N4O- 1 155.0938 0.49 + 156.0778 C6H10N3O2- 1 156.0779 -0.33 + 161.072 C9H9N2O- 1 161.072 -0.48 + 162.0758 C4H10N4O3- 1 162.0758 -0.21 + 165.0717 C13H9- 1 165.071 4.7 + 167.0865 C13H11- 1 167.0866 -0.61 + 168.0898 C8H12N2O2- 2 168.0904 -3.7 + 172.1204 C6H14N5O- 1 172.1204 0.19 + 181.0729 C7H9N4O2- 1 181.0731 -1.01 + 198.0996 C7H12N5O2- 1 198.0996 -0.42 + 204.0777 C10H10N3O2- 1 204.0779 -0.74 + 258.1244 C14H16N3O2- 2 258.1248 -1.41 + 260.092 C12H12N4O3- 1 260.0915 2.07 + 274.1673 C14H20N5O- 1 274.1673 -0.28 + 275.1511 C14H19N4O2- 2 275.1513 -0.75 + 291.194 C14H23N6O- 2 291.1939 0.43 + 292.1777 C14H22N5O2- 1 292.1779 -0.74 + 300.1466 C15H18N5O2- 2 300.1466 -0.01 + 301.1304 C15H17N4O3- 2 301.1306 -0.84 + 317.1732 C15H21N6O2- 2 317.1731 0.04 + 318.157 C15H20N5O3- 1 318.1572 -0.45 + 326.1255 C16H16N5O3- 1 326.1259 -1.2 + 334.1995 C15H24N7O2- 2 334.1997 -0.63 + 343.1523 C16H19N6O3- 1 343.1524 -0.29 + 360.1789 C16H22N7O3- 1 360.179 -0.22 + 361.1824 C24H25O3- 2 361.1809 4 + 485.2674 C28H33N6O2- 1 485.267 0.67 + 528.2729 C29H34N7O3- 1 528.2729 0.04 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 110.0725 77658.2 8 + 113.0721 101237.6 10 + 118.0662 270512.9 28 + 136.0519 72309.8 7 + 137.0826 49982 5 + 138.0672 699849.9 72 + 139.0513 111355 11 + 155.0939 102879.9 10 + 156.0778 3053865 316 + 161.072 1968215 203 + 162.0758 60664.6 6 + 165.0717 17755.4 1 + 167.0865 8831136 914 + 168.0898 359165.7 37 + 172.1204 51953 5 + 181.0729 225338.9 23 + 198.0996 2095741.6 217 + 204.0777 537755.1 55 + 258.1244 88663.1 9 + 260.092 52601.8 5 + 274.1673 80855.7 8 + 275.1511 1168775 121 + 291.194 93138 9 + 292.1777 144304.9 14 + 300.1466 372355.9 38 + 301.1304 521275.8 53 + 317.1732 2193097 227 + 318.157 9646366 999 + 326.1255 169073.1 17 + 334.1995 283064.6 29 + 343.1523 1019860.6 105 + 360.1789 1687515.1 174 + 361.1824 116700.9 12 + 485.2674 18292.1 1 + 528.2729 33404.9 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002953.txt b/Eawag/MSBNK-Eawag-EQ10002953.txt new file mode 100644 index 00000000000..8d8bf28c32b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002953.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ10002953 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.319 min +MS$FOCUSED_ION: BASE_PEAK 574.2784 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-066r-0900000000-739dbf7386508aa7e6c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0413 CH4N3- 1 58.0411 3.39 + 59.0252 CH3N2O- 1 59.0251 2.37 + 84.0457 C4H6NO- 1 84.0455 2.87 + 97.0043 C3HN2O2- 1 97.0044 -0.99 + 99.0201 C3H3N2O2- 1 99.02 0.97 + 110.0359 C4H4N3O- 1 110.036 -1.19 + 110.0724 C5H8N3- 1 110.0724 0.19 + 111.0198 C4H3N2O2- 1 111.02 -2.09 + 113.072 C5H9N2O- 1 113.072 -0.38 + 118.0662 C8H8N- 1 118.0662 -0.54 + 119.0692 CH7N6O- 1 119.0687 4.03 + 130.0986 C5H12N3O- 1 130.0986 -0.08 + 136.0522 C6H6N3O- 1 136.0516 4.21 + 137.0828 C6H9N4- 1 137.0833 -3.08 + 138.0671 C6H8N3O- 1 138.0673 -1.13 + 139.0514 C6H7N2O2- 1 139.0513 0.35 + 155.0935 C6H11N4O- 1 155.0938 -1.97 + 156.0778 C6H10N3O2- 1 156.0779 -0.43 + 161.072 C9H9N2O- 1 161.072 -0.39 + 162.075 C4H10N4O3- 2 162.0758 -4.92 + 165.0713 C13H9- 1 165.071 1.74 + 167.0865 C13H11- 1 167.0866 -0.7 + 168.0898 C8H12N2O2- 2 168.0904 -3.79 + 172.1209 C6H14N5O- 2 172.1204 2.85 + 181.0725 C7H9N4O2- 2 181.0731 -3.2 + 198.0995 C7H12N5O2- 1 198.0996 -0.96 + 204.0781 C10H10N3O2- 1 204.0779 1.2 + 217.0853 C11H11N3O2- 2 217.0857 -1.54 + 232.1435 C11H16N6- 1 232.1442 -2.99 + 258.1247 C14H16N3O2- 2 258.1248 -0.23 + 260.0913 C12H12N4O3- 2 260.0915 -0.87 + 274.1666 C14H20N5O- 1 274.1673 -2.84 + 275.1511 C14H19N4O2- 2 275.1513 -0.97 + 292.1781 C14H22N5O2- 2 292.1779 0.72 + 300.1456 C15H18N5O2- 1 300.1466 -3.47 + 301.1303 C15H17N4O3- 2 301.1306 -1.15 + 318.1572 C15H20N5O3- 1 318.1572 0.02 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 58.0413 16741.9 1 + 59.0252 33127.5 2 + 84.0457 23150 1 + 97.0043 101876.8 7 + 99.0201 53078.5 3 + 110.0359 49151.5 3 + 110.0724 244767.1 16 + 111.0198 20258.3 1 + 113.072 210819.1 14 + 118.0662 1098069.6 75 + 119.0692 24794.7 1 + 130.0986 130269.9 9 + 136.0522 45028.4 3 + 137.0828 29904.2 2 + 138.0671 367923.7 25 + 139.0514 88489.8 6 + 155.0935 67839.5 4 + 156.0778 7374208.5 509 + 161.072 1334946.1 92 + 162.075 34182.9 2 + 165.0713 184004.9 12 + 167.0865 14455034 999 + 168.0898 594605.8 41 + 172.1209 61369.4 4 + 181.0725 71661.2 4 + 198.0995 539742.8 37 + 204.0781 133120.1 9 + 217.0853 33264.6 2 + 232.1435 18603.9 1 + 258.1247 89455.8 6 + 260.0913 330143.2 22 + 274.1666 33733 2 + 275.1511 765172.1 52 + 292.1781 58717.3 4 + 300.1456 33552.7 2 + 301.1303 253758.8 17 + 318.1572 1056826.4 73 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002954.txt b/Eawag/MSBNK-Eawag-EQ10002954.txt new file mode 100644 index 00000000000..165e2e334f0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002954.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ10002954 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.319 min +MS$FOCUSED_ION: BASE_PEAK 574.2784 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-87fbd6ada2f89a471d4b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0411 CH4N3- 1 58.0411 0.89 + 59.025 CH3N2O- 1 59.0251 -2.28 + 84.0455 C4H6NO- 1 84.0455 0.51 + 85.0772 C4H9N2- 1 85.0771 1.11 + 96.0456 C5H6NO- 1 96.0455 0.77 + 97.0043 C3HN2O2- 1 97.0044 -0.68 + 98.0123 C3H2N2O2- 1 98.0122 1.36 + 99.02 C3H3N2O2- 1 99.02 -0.42 + 110.0358 C4H4N3O- 1 110.036 -2.09 + 110.0723 C5H8N3- 1 110.0724 -0.43 + 111.0201 C4H3N2O2- 1 111.02 1.21 + 113.0721 C5H9N2O- 1 113.072 0.36 + 118.0662 C8H8N- 1 118.0662 -0.61 + 119.0691 CH7N6O- 1 119.0687 3.14 + 130.0985 C5H12N3O- 1 130.0986 -0.55 + 138.0671 C6H8N3O- 1 138.0673 -1.47 + 139.0509 C6H7N2O2- 1 139.0513 -2.94 + 149.0723 C8H9N2O- 1 149.072 2.08 + 156.0778 C6H10N3O2- 1 156.0779 -0.33 + 161.0719 C9H9N2O- 1 161.072 -0.58 + 165.0709 C13H9- 1 165.071 -0.2 + 166.0743 C8H10N2O2- 1 166.0748 -2.97 + 167.0865 C13H11- 1 167.0866 -0.61 + 168.0898 C8H12N2O2- 2 168.0904 -3.43 + 198.0991 C7H12N5O2- 1 198.0996 -2.66 + 217.0854 C11H11N3O2- 2 217.0857 -1.4 + 232.1437 C11H16N6- 1 232.1442 -2.26 + 260.0916 C12H12N4O3- 1 260.0915 0.54 + 275.1515 C14H19N4O2- 2 275.1513 0.58 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 58.0411 37000.8 2 + 59.025 73177.6 5 + 84.0455 54235 4 + 85.0772 18895.4 1 + 96.0456 25963.2 2 + 97.0043 556824.3 44 + 98.0123 36754.9 2 + 99.02 76503 6 + 110.0358 44826.4 3 + 110.0723 140081.3 11 + 111.0201 62821.8 4 + 113.0721 214334.7 16 + 118.0662 1125288.2 89 + 119.0691 26068.8 2 + 130.0985 190523.1 15 + 138.0671 83836.9 6 + 139.0509 55759 4 + 149.0723 15716.9 1 + 156.0778 3630638.5 287 + 161.0719 168456.8 13 + 165.0709 1271799.1 100 + 166.0743 49369.8 3 + 167.0865 12618241 999 + 168.0898 563484.8 44 + 198.0991 53952.4 4 + 217.0854 93778.2 7 + 232.1437 18764.5 1 + 260.0916 230609.2 18 + 275.1515 112675.4 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002955.txt b/Eawag/MSBNK-Eawag-EQ10002955.txt new file mode 100644 index 00000000000..434e5d1e509 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002955.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10002955 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.319 min +MS$FOCUSED_ION: BASE_PEAK 574.2784 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-e03f6610afee90ab33ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.041 CH4N3- 1 58.0411 -1.87 + 59.025 CH3N2O- 1 59.0251 -0.73 + 83.0615 C4H7N2- 1 83.0615 -0.24 + 84.0452 C4H6NO- 1 84.0455 -3.76 + 85.0772 C4H9N2- 1 85.0771 1.38 + 96.0458 C5H6NO- 1 96.0455 2.91 + 97.0043 C3HN2O2- 1 97.0044 -0.68 + 98.0124 C3H2N2O2- 1 98.0122 2.22 + 99.0199 C3H3N2O2- 1 99.02 -1.03 + 110.036 C4H4N3O- 1 110.036 0.55 + 110.0727 C5H8N3- 1 110.0724 3.31 + 111.0199 C4H3N2O2- 1 111.02 -0.51 + 113.072 C5H9N2O- 1 113.072 -0.04 + 118.0662 C8H8N- 1 118.0662 -0.61 + 130.0986 C5H12N3O- 1 130.0986 0.03 + 138.0671 C6H8N3O- 1 138.0673 -1.13 + 139.0514 C6H7N2O2- 1 139.0513 0.9 + 149.0716 C8H9N2O- 1 149.072 -3.14 + 156.0778 C6H10N3O2- 1 156.0779 -0.33 + 165.0709 C13H9- 1 165.071 -0.57 + 166.0745 C8H10N2O2- 1 166.0748 -1.68 + 167.0865 C13H11- 1 167.0866 -0.7 + 168.0899 C8H12N2O2- 2 168.0904 -3.16 + 217.0865 C11H11N3O2- 2 217.0857 3.87 + 260.0911 C12H12N4O3- 2 260.0915 -1.34 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 58.041 38599.4 5 + 59.025 78828.8 11 + 83.0615 61804.9 8 + 84.0452 45361.5 6 + 85.0772 14460.1 2 + 96.0458 18059.9 2 + 97.0043 635001.2 89 + 98.0124 58929.5 8 + 99.0199 36295.8 5 + 110.036 33475.4 4 + 110.0727 39204.1 5 + 111.0199 59501.1 8 + 113.072 135256.7 19 + 118.0662 806080.1 113 + 130.0986 91141.4 12 + 138.0671 18559.5 2 + 139.0514 16667.1 2 + 149.0716 25785.7 3 + 156.0778 978638.3 138 + 165.0709 3242215.2 458 + 166.0745 130654.5 18 + 167.0865 7070516.5 999 + 168.0899 300020.5 42 + 217.0865 38549.8 5 + 260.0911 24568.8 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002956.txt b/Eawag/MSBNK-Eawag-EQ10002956.txt new file mode 100644 index 00000000000..dc383601b3e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002956.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10002956 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.319 min +MS$FOCUSED_ION: BASE_PEAK 574.2784 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-1349aa3b87d13a68203c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0411 CH4N3- 1 58.0411 1.09 + 59.025 CH3N2O- 1 59.0251 -1.5 + 83.0613 C4H7N2- 1 83.0615 -1.53 + 84.0454 C4H6NO- 1 84.0455 -0.76 + 85.077 C4H9N2- 1 85.0771 -1.58 + 97.0043 C3HN2O2- 1 97.0044 -0.52 + 98.0124 C3H2N2O2- 1 98.0122 2.53 + 99.0201 C3H3N2O2- 1 99.02 0.66 + 110.0359 C4H4N3O- 1 110.036 -1.19 + 110.0725 C5H8N3- 1 110.0724 1.09 + 111.0199 C4H3N2O2- 1 111.02 -0.58 + 113.0718 C5H9N2O- 1 113.072 -2 + 118.0662 C8H8N- 1 118.0662 -0.28 + 130.0984 C5H12N3O- 1 130.0986 -1.26 + 149.0728 C8H9N2O- 1 149.072 4.84 + 156.0778 C6H10N3O2- 1 156.0779 -0.63 + 165.0708 C13H9- 1 165.071 -0.76 + 166.0741 C8H10N2O2- 2 166.0748 -3.8 + 167.0865 C13H11- 1 167.0866 -0.7 + 168.0898 C8H12N2O2- 2 168.0904 -3.43 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 58.0411 35930.4 8 + 59.025 75365.5 17 + 83.0613 53883.9 12 + 84.0454 33349.3 7 + 85.077 12759.4 2 + 97.0043 475002.9 111 + 98.0124 58574.4 13 + 99.0201 21666.6 5 + 110.0359 12122 2 + 110.0725 13898.5 3 + 111.0199 49643.4 11 + 113.0718 49839.6 11 + 118.0662 442311.3 103 + 130.0984 38315.5 8 + 149.0728 11095.3 2 + 156.0778 187661.1 44 + 165.0708 4253072 999 + 166.0741 199386.9 46 + 167.0865 2443076 573 + 168.0898 109681.4 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002957.txt b/Eawag/MSBNK-Eawag-EQ10002957.txt new file mode 100644 index 00000000000..773e847b9e5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002957.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10002957 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.319 min +MS$FOCUSED_ION: BASE_PEAK 574.2784 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-7e969e51d7a9275a6f18 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.041 CH4N3- 1 58.0411 -1.61 + 59.0251 CH3N2O- 1 59.0251 0.69 + 65.0397 C5H5- 1 65.0397 -0.08 + 83.0614 C4H7N2- 1 83.0615 -0.79 + 97.0043 C3HN2O2- 1 97.0044 -0.68 + 98.012 C3H2N2O2- 1 98.0122 -1.44 + 111.0201 C4H3N2O2- 1 111.02 0.93 + 118.066 C8H8N- 1 118.0662 -1.96 + 165.0708 C13H9- 1 165.071 -0.76 + 166.0743 C8H10N2O2- 1 166.0748 -2.97 + 167.0864 C13H11- 1 167.0866 -1.43 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 58.041 12489.5 4 + 59.0251 36518.7 12 + 65.0397 30456.3 10 + 83.0614 12771.5 4 + 97.0043 105614 37 + 98.012 34307.7 12 + 111.0201 16278.6 5 + 118.066 60056.5 21 + 165.0708 2822076.2 999 + 166.0743 129148.8 45 + 167.0864 122318.1 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ10002958.txt b/Eawag/MSBNK-Eawag-EQ10002958.txt new file mode 100644 index 00000000000..009a3e9ffa3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10002958.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10002958 +RECORD_TITLE: BIBO3457; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100029 +CH$NAME: BIBO3457 +CH$NAME: (2S)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:6324607 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.319 min +MS$FOCUSED_ION: BASE_PEAK 574.2784 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-1900000000-180c62a01f72efe05179 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0251 CH3N2O- 1 59.0251 0.18 + 65.0397 C5H5- 1 65.0397 0.51 + 97.0047 C3HN2O2- 1 97.0044 3.1 + 165.0708 C13H9- 1 165.071 -1.03 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 59.0251 20073.2 27 + 65.0397 59288.6 81 + 97.0047 11627.3 16 + 165.0708 724334.4 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003001.txt b/Eawag/MSBNK-Eawag-EQ10003001.txt new file mode 100644 index 00000000000..f90b72867e3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003001.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10003001 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.695 min +MS$FOCUSED_ION: BASE_PEAK 413.1326 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0000900000-66e180ba2ac9e583ffc2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 224.0812 C8H9FN6O+ 4 224.0816 -1.93 + 385.1277 C20H16F3N4O+ 1 385.1271 1.68 + 413.1332 C20H16F3N6O+ 1 413.1332 -0.1 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 224.0812 7473183.5 9 + 385.1277 5964249 7 + 413.1332 747306176 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003002.txt b/Eawag/MSBNK-Eawag-EQ10003002.txt new file mode 100644 index 00000000000..73aa3b6517c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003002.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10003002 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.695 min +MS$FOCUSED_ION: BASE_PEAK 413.1326 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-022i-0298500000-fee7bf86de4c1908cbd8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 142.0463 C2H5F3N4+ 2 142.0461 1.76 + 156.0441 C5H5FN4O+ 2 156.0442 -0.3 + 157.0765 C10H9N2+ 4 157.076 3.26 + 196.087 C12H10N3+ 3 196.0869 0.18 + 198.1025 C12H12N3+ 2 198.1026 -0.34 + 224.0818 C13H10N3O+ 3 224.0818 -0.24 + 242.0923 C13H13F3O+ 1 242.0913 4.09 + 325.109 C20H13N4O+ 1 325.1084 2 + 345.1139 C20H14FN4O+ 1 345.1146 -2.04 + 365.1208 C20H15F2N4O+ 1 365.1208 -0.03 + 385.1271 C20H16F3N4O+ 1 385.1271 0.02 + 413.1332 C20H16F3N6O+ 1 413.1332 -0.1 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 142.0463 16750139 71 + 156.0441 2370966.2 10 + 157.0765 1285560.6 5 + 196.087 21120498 90 + 198.1025 22778686 97 + 224.0818 233251136 999 + 242.0923 9528581 40 + 325.109 7031817 30 + 345.1139 5873680 25 + 365.1208 48693784 208 + 385.1271 173596928 743 + 413.1332 143321904 613 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003003.txt b/Eawag/MSBNK-Eawag-EQ10003003.txt new file mode 100644 index 00000000000..0c6326d2c1a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003003.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Eawag-EQ10003003 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.695 min +MS$FOCUSED_ION: BASE_PEAK 413.1326 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006t-1952000000-49757a3cfa7434bb23a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0336 C3H4N+ 1 54.0338 -4.43 + 68.0494 C4H6N+ 1 68.0495 -1.49 + 81.0446 C4H5N2+ 1 81.0447 -2.12 + 95.0604 C5H7N2+ 2 95.0604 -0.02 + 121.0635 C6H7N3+ 2 121.0634 0.07 + 130.065 C4H7FN4+ 2 130.0649 0.52 + 142.0462 C2H5F3N4+ 2 142.0461 0.9 + 155.0604 C10H7N2+ 2 155.0604 0.33 + 157.0761 C10H9N2+ 2 157.076 0.25 + 160.037 C7H5F3N+ 1 160.0369 0.59 + 168.0256 C8H4F2NO+ 2 168.0255 0.6 + 169.0762 C11H9N2+ 3 169.076 1.21 + 170.0831 C6H9FN5+ 2 170.0836 -3.25 + 171.0917 C11H11N2+ 2 171.0917 0.07 + 183.0554 C11H7N2O+ 2 183.0553 0.69 + 183.0783 C6H8FN6+ 2 183.0789 -3 + 188.0321 C8H5F3NO+ 1 188.0318 1.81 + 195.0795 C12H9N3+ 5 195.0791 2.12 + 196.0869 C12H10N3+ 2 196.0869 -0.29 + 197.0711 C12H9N2O+ 2 197.0709 0.76 + 198.1025 C12H12N3+ 3 198.1026 -0.18 + 209.0587 C12H7N3O+ 2 209.0584 1.83 + 224.0819 C13H10N3O+ 2 224.0818 0.1 + 228.0767 C12H11F3O+ 1 228.0757 4.48 + 242.0919 C13H13F3O+ 2 242.0913 2.51 + 317.0898 C17H12F3N2O+ 3 317.0896 0.47 + 325.1077 C20H13N4O+ 2 325.1084 -2.13 + 345.1149 C20H14FN4O+ 1 345.1146 0.79 + 364.1126 C20H14F2N4O+ 1 364.113 -1.09 + 365.121 C20H15F2N4O+ 1 365.1208 0.55 + 385.127 C20H16F3N4O+ 1 385.1271 -0.06 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 54.0336 1610347.6 11 + 68.0494 2015794.4 14 + 81.0446 2191683.8 15 + 95.0604 46488420 323 + 121.0635 10518393 73 + 130.065 9235634 64 + 142.0462 20107178 139 + 155.0604 13473601 93 + 157.0761 15070417 104 + 160.037 3667559.2 25 + 168.0256 4638110 32 + 169.0762 5917871 41 + 170.0831 1290510.2 8 + 171.0917 8499906 59 + 183.0554 31382862 218 + 183.0783 3079638.8 21 + 188.0321 2023769.6 14 + 195.0795 1437723.9 10 + 196.0869 92604032 644 + 197.0711 6070562 42 + 198.1025 33398152 232 + 209.0587 7321397.5 50 + 224.0819 143582960 999 + 228.0767 9461920 65 + 242.0919 5069287 35 + 317.0898 3610315.2 25 + 325.1077 4603675.5 32 + 345.1149 7648375 53 + 364.1126 3256535.8 22 + 365.121 6277841 43 + 385.127 46905348 326 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003004.txt b/Eawag/MSBNK-Eawag-EQ10003004.txt new file mode 100644 index 00000000000..bdc53e5f158 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003004.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ10003004 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.695 min +MS$FOCUSED_ION: BASE_PEAK 413.1326 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006t-2910000000-7ec74d15939236ee22b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -1.26 + 68.0496 C4H6N+ 1 68.0495 1.87 + 81.0447 C4H5N2+ 1 81.0447 -0.61 + 95.0603 C5H7N2+ 2 95.0604 -0.42 + 115.0546 C9H7+ 2 115.0542 3.3 + 120.0555 CH5FN6+ 2 120.0554 0.45 + 121.0634 C6H7N3+ 2 121.0634 -0.44 + 128.0494 C9H6N+ 2 128.0495 -0.69 + 130.0289 C8H4NO+ 2 130.0287 0.93 + 130.0393 C2H3FN6+ 1 130.0398 -3.54 + 130.065 C4H7FN4+ 2 130.0649 0.29 + 140.0497 C10H6N+ 3 140.0495 1.86 + 142.0461 C2H5F3N4+ 2 142.0461 -0.07 + 142.0647 C5H7FN4+ 2 142.0649 -1.35 + 144.0805 C5H9FN4+ 2 144.0806 -0.67 + 145.0262 C5HN6+ 3 145.0257 3.54 + 154.0654 C3H8F2N4O+ 3 154.0661 -4.44 + 155.0603 C10H7N2+ 2 155.0604 -0.17 + 156.068 C5H7FN5+ 2 156.068 0.15 + 157.0761 C10H9N2+ 2 157.076 0.74 + 160.0368 C7H5F3N+ 1 160.0369 -0.36 + 168.0257 C8H4F2NO+ 2 168.0255 1.14 + 170.0601 C11H8NO+ 2 170.06 0.36 + 170.0836 C6H9FN5+ 2 170.0836 -0.29 + 171.0918 C11H11N2+ 3 171.0917 0.79 + 182.0713 C11H8N3+ 3 182.0713 0.23 + 183.0554 C11H7N2O+ 2 183.0553 0.52 + 183.0789 C6H8FN6+ 2 183.0789 -0.17 + 188.0317 C8H5F3NO+ 1 188.0318 -0.22 + 195.0798 C12H9N3+ 5 195.0791 3.76 + 196.0868 C12H10N3+ 2 196.0869 -0.45 + 197.0712 C12H9N2O+ 2 197.0709 1.38 + 197.0947 C12H11N3+ 2 197.0947 -0.28 + 209.0584 C12H7N3O+ 2 209.0584 0 + 224.0818 C13H10N3O+ 3 224.0818 -0.03 + 228.0767 C12H11F3O+ 1 228.0757 4.68 + 238.0479 C12H7F3NO+ 1 238.0474 2 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 54.0338 5548750 94 + 68.0496 8023063 137 + 81.0447 14560824 249 + 95.0603 58403800 999 + 115.0546 1700696.6 29 + 120.0555 18145936 310 + 121.0634 20365784 348 + 128.0494 4591960 78 + 130.0289 8545114 146 + 130.0393 1887216 32 + 130.065 22391936 383 + 140.0497 3234417.5 55 + 142.0461 9441722 161 + 142.0647 2812324.8 48 + 144.0805 1981213 33 + 145.0262 2957436.5 50 + 154.0654 1333266.1 22 + 155.0603 41221908 705 + 156.068 10371007 177 + 157.0761 12640362 216 + 160.0368 10731537 183 + 168.0257 5855880 100 + 170.0601 4003043.5 68 + 170.0836 4491294.5 76 + 171.0918 5490528.5 93 + 182.0713 6807396.5 116 + 183.0554 20933846 358 + 183.0789 6725304.5 115 + 188.0317 1606123.4 27 + 195.0798 2372865 40 + 196.0868 41855080 715 + 197.0712 8078089 138 + 197.0947 20942090 358 + 209.0584 14449838 247 + 224.0818 36181752 618 + 228.0767 3626917.2 62 + 238.0479 4360696 74 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003005.txt b/Eawag/MSBNK-Eawag-EQ10003005.txt new file mode 100644 index 00000000000..a96ebfb1819 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003005.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Eawag-EQ10003005 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.695 min +MS$FOCUSED_ION: BASE_PEAK 413.1326 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a59-2900000000-779a89123938fd4c513e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -1.4 + 67.0417 C4H5N+ 1 67.0417 0.59 + 68.0495 C4H6N+ 1 68.0495 -0.26 + 76.031 C6H4+ 1 76.0308 2.65 + 81.0447 C4H5N2+ 1 81.0447 -0.42 + 95.0603 C5H7N2+ 2 95.0604 -0.5 + 104.0256 C7H4O+ 2 104.0257 -0.44 + 115.0543 C9H7+ 2 115.0542 0.38 + 116.0494 C8H6N+ 2 116.0495 -0.44 + 120.0554 CH5FN6+ 2 120.0554 0 + 121.0635 C6H7N3+ 2 121.0634 0.26 + 128.0495 C9H6N+ 2 128.0495 0.26 + 129.0575 C9H7N+ 2 129.0573 1.45 + 130.0287 C8H4NO+ 2 130.0287 -0.36 + 130.0402 C7H4N3+ 2 130.04 1.85 + 130.065 C4H7FN4+ 2 130.0649 0.29 + 140.0306 C7H4F2N+ 2 140.0306 0.11 + 140.0495 C10H6N+ 2 140.0495 0.23 + 142.0456 C2H5F3N4+ 1 142.0461 -3.61 + 142.0652 C10H8N+ 2 142.0651 0.57 + 143.0604 C9H7N2+ 2 143.0604 0.39 + 143.0732 C10H9N+ 3 143.073 1.86 + 144.0806 C5H9FN4+ 2 144.0806 0.28 + 146.0602 C9H8NO+ 2 146.06 0.99 + 154.0523 C5H5FN5+ 2 154.0523 -0.07 + 155.0603 C10H7N2+ 2 155.0604 -0.36 + 156.0442 C5H5FN4O+ 2 156.0442 0.29 + 156.0677 C5H7FN5+ 2 156.068 -1.71 + 160.0367 C7H5F3N+ 1 160.0369 -1.22 + 168.0255 C8H4F2NO+ 2 168.0255 -0.4 + 168.0684 C11H8N2+ 3 168.0682 1.3 + 169.04 C10H5N2O+ 2 169.0396 1.9 + 169.076 C11H9N2+ 2 169.076 0.04 + 170.0603 C11H8NO+ 2 170.06 1.8 + 179.0607 C12H7N2+ 4 179.0604 1.96 + 181.0636 C11H7N3+ 3 181.0634 0.89 + 182.0705 C6H7FN6+ 2 182.0711 -3.12 + 183.0556 C11H7N2O+ 2 183.0553 1.94 + 183.079 C6H8FN6+ 2 183.0789 0.33 + 197.071 C12H9N2O+ 2 197.0709 0.22 + 197.0948 C12H11N3+ 3 197.0947 0.34 + 209.0584 C12H7N3O+ 2 209.0584 0 + 224.0815 C8H9FN6O+ 4 224.0816 -0.57 + 238.0464 C12H7F3NO+ 3 238.0474 -4.41 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 54.0338 12978481 248 + 67.0417 1907225.6 36 + 68.0495 12618004 241 + 76.031 3269835 62 + 81.0447 36235124 693 + 95.0603 41207036 788 + 104.0256 3085152.8 59 + 115.0543 5624923.5 107 + 116.0494 1095232.1 20 + 120.0554 21503614 411 + 121.0635 19346846 370 + 128.0495 18132554 346 + 129.0575 7040270.5 134 + 130.0287 2759347 52 + 130.0402 2947216.5 56 + 130.065 27242538 521 + 140.0306 3968527 75 + 140.0495 4093679 78 + 142.0456 6567027.5 125 + 142.0652 3759126.2 71 + 143.0604 2342444.5 44 + 143.0732 1695320.5 32 + 144.0806 1955670 37 + 146.0602 1899946.2 36 + 154.0523 1427587.5 27 + 155.0603 52221132 999 + 156.0442 41021932 784 + 156.0677 11014984 210 + 160.0367 7648616 146 + 168.0255 5743547 109 + 168.0684 3933149.8 75 + 169.04 3119678.5 59 + 169.076 20026800 383 + 170.0603 5858463 112 + 179.0607 2295316.2 43 + 181.0636 2249976.2 43 + 182.0705 8849390 169 + 183.0556 6768675 129 + 183.079 5960618.5 114 + 197.071 3856195.8 73 + 197.0948 11251369 215 + 209.0584 14438538 276 + 224.0815 8343744 159 + 238.0464 6290413.5 120 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003006.txt b/Eawag/MSBNK-Eawag-EQ10003006.txt new file mode 100644 index 00000000000..fb40df3b357 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003006.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-Eawag-EQ10003006 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.695 min +MS$FOCUSED_ION: BASE_PEAK 413.1326 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0arr-4900000000-9926ea5d2de8cb85befc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.69 + 67.0417 C4H5N+ 1 67.0417 0.47 + 68.0494 C4H6N+ 1 68.0495 -0.59 + 75.0228 C6H3+ 2 75.0229 -1.24 + 76.0307 C6H4+ 2 76.0308 -0.97 + 77.0384 CH4FN3+ 2 77.0384 0.6 + 81.0447 C4H5N2+ 1 81.0447 0.14 + 91.0543 C7H7+ 2 91.0542 1.34 + 93.0447 C5H5N2+ 2 93.0447 -0.71 + 95.0604 C5H7N2+ 2 95.0604 0.23 + 101.0386 C8H5+ 2 101.0386 0.54 + 102.0462 C3H5FN3+ 2 102.0462 -0.03 + 103.0543 C8H7+ 2 103.0542 0.56 + 104.0257 C7H4O+ 2 104.0257 0.29 + 106.0401 C5H4N3+ 2 106.04 1.25 + 115.0544 C9H7+ 2 115.0542 1.24 + 127.042 C9H5N+ 2 127.0417 2.41 + 128.0495 C9H6N+ 2 128.0495 0.02 + 129.0445 C3H4FN5+ 2 129.0445 0.18 + 129.0573 C9H7N+ 2 129.0573 0.27 + 130.0405 C7H4N3+ 2 130.04 3.84 + 140.0306 C7H4F2N+ 2 140.0306 -0.1 + 140.05 C10H6N+ 4 140.0495 3.39 + 141.0578 C10H7N+ 4 141.0573 3.49 + 142.0648 C5H7FN4+ 2 142.0649 -0.71 + 143.0604 C9H7N2+ 2 143.0604 0.18 + 145.026 C5HN6+ 2 145.0257 2.17 + 146.06 C9H8NO+ 2 146.06 -0.16 + 153.0449 C10H5N2+ 3 153.0447 1.2 + 154.0524 C5H5FN5+ 2 154.0523 0.62 + 155.0604 C10H7N2+ 2 155.0604 0.03 + 156.0442 C5H5FN4O+ 2 156.0442 0.09 + 157.0764 C10H9N2+ 4 157.076 2.68 + 160.0367 C7H5F3N+ 1 160.0369 -0.84 + 169.0761 C11H9N2+ 2 169.076 0.49 + 170.06 C11H8NO+ 2 170.06 -0.45 + 179.0603 C12H7N2+ 2 179.0604 -0.68 + 180.0549 C6H5FN6+ 2 180.0554 -2.92 + 181.0636 C11H7N3+ 3 181.0634 1.06 + 182.071 C6H7FN6+ 2 182.0711 -0.35 + 197.0947 C12H11N3+ 2 197.0947 -0.35 + 209.0587 C12H7N3O+ 2 209.0584 1.39 + 238.0467 C12H7F3NO+ 3 238.0474 -2.94 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 54.0338 15026310 297 + 67.0417 2239964.2 44 + 68.0494 12804741 253 + 75.0228 1897685.9 37 + 76.0307 5874781 116 + 77.0384 2064106.6 40 + 81.0447 46284972 915 + 91.0543 1701519.8 33 + 93.0447 1626792.9 32 + 95.0604 25790244 509 + 101.0386 2290053.5 45 + 102.0462 1178440.5 23 + 103.0543 3483386.5 68 + 104.0257 1915682.8 37 + 106.0401 2790243 55 + 115.0544 10635933 210 + 127.042 1554961 30 + 128.0495 31414486 621 + 129.0445 5919562.5 117 + 129.0573 12799427 253 + 130.0405 2228891.5 44 + 140.0306 4450491 87 + 140.05 4577498.5 90 + 141.0578 1805849.1 35 + 142.0648 6378589 126 + 143.0604 2159669.2 42 + 145.026 7595792 150 + 146.06 4275849 84 + 153.0449 1599655 31 + 154.0524 6012928.5 118 + 155.0604 50526852 999 + 156.0442 24531208 485 + 157.0764 1150873.9 22 + 160.0367 5208465.5 102 + 169.0761 17659202 349 + 170.06 3958870.5 78 + 179.0603 1383166.8 27 + 180.0549 935194.6 18 + 181.0636 2543190.8 50 + 182.071 7727043.5 152 + 197.0947 4061337.5 80 + 209.0587 8079120.5 159 + 238.0467 3057848.2 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003007.txt b/Eawag/MSBNK-Eawag-EQ10003007.txt new file mode 100644 index 00000000000..2059c840954 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003007.txt @@ -0,0 +1,148 @@ +ACCESSION: MSBNK-Eawag-EQ10003007 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.695 min +MS$FOCUSED_ION: BASE_PEAK 413.1326 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0059-6900000000-bf6047a6cf362b9930b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.85 + 51.0229 C4H3+ 1 51.0229 0.43 + 52.0183 C3H2N+ 1 52.0182 1.93 + 53.0385 C4H5+ 1 53.0386 -2.34 + 54.0338 C3H4N+ 1 54.0338 -0.9 + 65.0386 C5H5+ 2 65.0386 0.2 + 66.0339 C4H4N+ 1 66.0338 0.65 + 67.0417 C4H5N+ 1 67.0417 1.27 + 68.0495 C4H6N+ 1 68.0495 0.19 + 75.0229 C6H3+ 2 75.0229 -0.12 + 76.0307 C6H4+ 2 76.0308 -1.07 + 77.0386 C6H5+ 2 77.0386 -0.01 + 79.029 C4H3N2+ 1 79.0291 -0.62 + 81.0447 C4H5N2+ 1 81.0447 -0.24 + 89.0386 C7H5+ 2 89.0386 0.44 + 93.0447 C5H5N2+ 2 93.0447 -0.13 + 95.0491 C6H7O+ 2 95.0491 -0.23 + 101.0384 C3H4FN3+ 2 101.0384 0.1 + 102.0339 C7H4N+ 2 102.0338 1.1 + 102.0465 C8H6+ 2 102.0464 0.55 + 103.0415 C2H4FN4+ 2 103.0415 0.31 + 103.0544 C8H7+ 2 103.0542 1.6 + 106.0397 FH3N6+ 2 106.0398 -0.75 + 113.0391 C9H5+ 2 113.0386 4.55 + 114.0339 C8H4N+ 2 114.0338 0.86 + 115.0541 C9H7+ 2 115.0542 -0.68 + 116.0495 C8H6N+ 2 116.0495 -0.11 + 119.0491 C8H7O+ 2 119.0491 -0.22 + 120.0555 CH5FN6+ 2 120.0554 0.45 + 121.0637 C6H7N3+ 2 121.0634 2.08 + 127.042 C9H5N+ 3 127.0417 2.53 + 128.0495 C9H6N+ 2 128.0495 -0.1 + 129.0447 C8H5N2+ 2 129.0447 -0.42 + 129.0573 C9H7N+ 2 129.0573 -0.32 + 130.04 C7H4N3+ 2 130.04 0.32 + 130.0649 C4H7FN4+ 2 130.0649 0.05 + 140.0312 C7H4F2N+ 2 140.0306 4.15 + 141.0255 C6H3F2N2+ 2 141.0259 -2.56 + 141.0577 C10H7N+ 3 141.0573 2.94 + 142.0655 C10H8N+ 3 142.0651 2.72 + 143.0603 C9H7N2+ 2 143.0604 -0.68 + 143.0729 C10H9N+ 2 143.073 -0.38 + 145.0258 C5HN6+ 2 145.0257 0.7 + 146.0597 C4H7FN4O+ 2 146.0598 -1.09 + 154.0523 C5H5FN5+ 2 154.0523 -0.27 + 155.0604 C10H7N2+ 2 155.0604 0.03 + 156.0439 C5H5FN4O+ 2 156.0442 -1.87 + 156.0681 C5H7FN5+ 2 156.068 0.54 + 168.0683 C11H8N2+ 2 168.0682 0.39 + 169.076 C11H9N2+ 2 169.076 0.04 + 170.0601 C11H8NO+ 2 170.06 0.63 + 180.0549 C6H5FN6+ 2 180.0554 -2.84 + 183.0414 C8H3N6+ 2 183.0414 0.2 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 50.0151 2802413.2 54 + 51.0229 3757769.2 72 + 52.0183 3281288.2 63 + 53.0385 2344164.8 45 + 54.0338 24552028 474 + 65.0386 1897740.8 36 + 66.0339 3218125.5 62 + 67.0417 3146131.8 60 + 68.0495 10384921 200 + 75.0229 11718830 226 + 76.0307 14868853 287 + 77.0386 10132743 195 + 79.029 3109063 60 + 81.0447 51684464 999 + 89.0386 3961211.8 76 + 93.0447 7472245 144 + 95.0491 10515297 203 + 101.0384 9362230 180 + 102.0339 2261922 43 + 102.0465 8330252 161 + 103.0415 1287140.1 24 + 103.0544 5183704 100 + 106.0397 4652842.5 89 + 113.0391 2527982.2 48 + 114.0339 3244058.2 62 + 115.0541 19883740 384 + 116.0495 4209107.5 81 + 119.0491 4173890.5 80 + 120.0555 11841122 228 + 121.0637 4642614.5 89 + 127.042 9630769 186 + 128.0495 39111680 755 + 129.0447 12300758 237 + 129.0573 9953611 192 + 130.04 3511429.8 67 + 130.0649 9850777 190 + 140.0312 3003095.8 58 + 141.0255 1546751.2 29 + 141.0577 2557094.2 49 + 142.0655 4552485.5 87 + 143.0603 1606821.1 31 + 143.0729 1621962.6 31 + 145.0258 7987120 154 + 146.0597 4531161.5 87 + 154.0523 6351866 122 + 155.0604 27340858 528 + 156.0439 3799214.8 73 + 156.0681 2355356.2 45 + 168.0683 6144044 118 + 169.076 5209124 100 + 170.0601 1643393.5 31 + 180.0549 1730229.4 33 + 183.0414 2511150.2 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003008.txt b/Eawag/MSBNK-Eawag-EQ10003008.txt new file mode 100644 index 00000000000..f14641662d6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003008.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-Eawag-EQ10003008 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.695 min +MS$FOCUSED_ION: BASE_PEAK 413.1326 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9500000000-cf81148d19690a6faf32 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.22 + 51.0229 C4H3+ 1 51.0229 -1.22 + 52.0182 C3H2N+ 1 52.0182 0.69 + 53.0384 C4H5+ 1 53.0386 -3.92 + 54.0338 C3H4N+ 1 54.0338 -0.41 + 65.0386 C5H5+ 2 65.0386 0.44 + 66.0339 C4H4N+ 1 66.0338 0.42 + 67.0291 C3H3N2+ 1 67.0291 0.4 + 67.0417 C4H5N+ 1 67.0417 1.39 + 68.0496 C4H6N+ 1 68.0495 1.31 + 74.0152 C6H2+ 2 74.0151 1.37 + 75.0229 C6H3+ 2 75.0229 -0.43 + 76.0184 C5H2N+ 1 76.0182 3.28 + 76.0307 C6H4+ 2 76.0308 -0.06 + 77.0385 CH4FN3+ 2 77.0384 1.3 + 79.0289 C4H3N2+ 1 79.0291 -2.16 + 81.0447 C4H5N2+ 1 81.0447 -0.42 + 90.0467 C7H6+ 1 90.0464 3.02 + 91.0543 C7H7+ 2 91.0542 1.01 + 93.0447 C5H5N2+ 2 93.0447 -0.46 + 95.0491 C6H7O+ 2 95.0491 -0.71 + 95.0603 C5H7N2+ 2 95.0604 -0.98 + 101.0384 C3H4FN3+ 2 101.0384 0.55 + 102.0338 C7H4N+ 2 102.0338 -0.47 + 102.0464 C8H6+ 2 102.0464 -0.42 + 103.0541 C8H7+ 2 103.0542 -0.92 + 105.0446 CH4FN5+ 2 105.0445 0.87 + 106.0401 C5H4N3+ 2 106.04 0.75 + 113.039 C9H5+ 2 113.0386 4.07 + 114.0338 C8H4N+ 2 114.0338 -0.21 + 115.0541 C9H7+ 2 115.0542 -0.75 + 116.0492 C3H5FN4+ 2 116.0493 -0.63 + 127.0416 C9H5N+ 2 127.0417 -0.23 + 128.0495 C9H6N+ 2 128.0495 -0.1 + 129.0447 C8H5N2+ 2 129.0447 0.17 + 130.0398 C2H3FN6+ 2 130.0398 -0.14 + 145.0257 C5HN6+ 2 145.0257 0.07 + 146.0599 C4H7FN4O+ 2 146.0598 0.16 + 153.0449 C10H5N2+ 2 153.0447 1 + 155.0604 C10H7N2+ 2 155.0604 0.33 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 50.0151 5022365.5 185 + 51.0229 11220603 415 + 52.0182 6101740 225 + 53.0384 2376170.2 87 + 54.0338 22558670 834 + 65.0386 3489697.8 129 + 66.0339 2902745 107 + 67.0291 1372046.8 50 + 67.0417 3105701.2 114 + 68.0496 4559482 168 + 74.0152 2362648 87 + 75.0229 26827104 992 + 76.0184 1448929.2 53 + 76.0307 12725478 470 + 77.0385 13101769 484 + 79.0289 3221244.5 119 + 81.0447 27007986 999 + 90.0467 2465129.5 91 + 91.0543 3735858.5 138 + 93.0447 5234787 193 + 95.0491 11085957 410 + 95.0603 1275201.6 47 + 101.0384 9268869 342 + 102.0338 3749877.8 138 + 102.0464 9379182 346 + 103.0541 3424147.2 126 + 105.0446 2270907 83 + 106.0401 3435000.8 127 + 113.039 3159279.2 116 + 114.0338 5668744 209 + 115.0541 18745324 693 + 116.0492 3029784 112 + 127.0416 10180691 376 + 128.0495 15503826 573 + 129.0447 8583201 317 + 130.0398 2482865.8 91 + 145.0257 1212556.1 44 + 146.0599 1479558.4 54 + 153.0449 2617757.5 96 + 155.0604 6161630.5 227 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003009.txt b/Eawag/MSBNK-Eawag-EQ10003009.txt new file mode 100644 index 00000000000..c454298e80e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003009.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-Eawag-EQ10003009 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-443 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.695 min +MS$FOCUSED_ION: BASE_PEAK 413.1326 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fb9-9200000000-e001c740cf580a716266 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.93 + 51.0229 C4H3+ 1 51.0229 -1.07 + 52.0182 C3H2N+ 1 52.0182 0.69 + 53.0386 C4H5+ 1 53.0386 -0.39 + 54.0338 C3H4N+ 1 54.0338 -0.41 + 63.0228 FH2N3+ 2 63.0227 1.37 + 65.0386 C5H5+ 2 65.0386 0.09 + 66.0338 C4H4N+ 1 66.0338 -0.85 + 67.0291 C3H3N2+ 1 67.0291 -0.28 + 67.0417 C4H5N+ 1 67.0417 1.16 + 68.0496 C4H6N+ 1 68.0495 2.1 + 74.015 C6H2+ 2 74.0151 -0.7 + 75.0229 C6H3+ 2 75.0229 -0.53 + 76.0182 C5H2N+ 2 76.0182 0.57 + 76.0308 C6H4+ 2 76.0308 0.64 + 77.0385 C6H5+ 2 77.0386 -0.9 + 79.0291 C4H3N2+ 1 79.0291 0.15 + 81.0447 C4H5N2+ 1 81.0447 -0.52 + 89.0385 C7H5+ 2 89.0386 -0.42 + 91.0544 C7H7+ 2 91.0542 1.76 + 93.0447 C5H5N2+ 2 93.0447 -0.3 + 95.0491 C6H7O+ 2 95.0491 -0.71 + 101.0388 C8H5+ 2 101.0386 2.35 + 102.0339 C7H4N+ 2 102.0338 0.35 + 102.0461 C3H5FN3+ 2 102.0462 -0.93 + 105.0446 CH4FN5+ 2 105.0445 0.87 + 106.0398 FH3N6+ 2 106.0398 0.47 + 113.0388 C9H5+ 2 113.0386 1.71 + 114.034 C8H4N+ 2 114.0338 1.27 + 115.0541 C9H7+ 2 115.0542 -1.14 + 116.0492 C3H5FN4+ 2 116.0493 -0.89 + 119.0493 C8H7O+ 2 119.0491 1.19 + 128.0494 C9H6N+ 2 128.0495 -0.45 + 129.0445 C3H4FN5+ 2 129.0445 0.07 + 140.0494 C10H6N+ 2 140.0495 -0.31 + 155.0604 C10H7N2+ 2 155.0604 0.03 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 50.0151 12080493 285 + 51.0229 15605141 368 + 52.0182 8382128.5 198 + 53.0386 1689616.2 39 + 54.0338 17456136 412 + 63.0228 10793656 255 + 65.0386 3549032.8 83 + 66.0338 2787495.2 65 + 67.0291 1797395.5 42 + 67.0417 1123430.2 26 + 68.0496 2242925.8 53 + 74.015 8978105 212 + 75.0229 42268884 999 + 76.0182 1661576.6 39 + 76.0308 11958488 282 + 77.0385 12796835 302 + 79.0291 2359156.5 55 + 81.0447 14869366 351 + 89.0385 11161756 263 + 91.0544 2360517.8 55 + 93.0447 2460709.2 58 + 95.0491 11085825 262 + 101.0388 3184638.8 75 + 102.0339 1858831.5 43 + 102.0461 6178068 146 + 105.0446 2173610.5 51 + 106.0398 1564981.6 36 + 113.0388 3961117.5 93 + 114.034 4660235.5 110 + 115.0541 9533973 225 + 116.0492 1732544.8 40 + 119.0493 2991932.5 70 + 128.0494 6297734.5 148 + 129.0445 5994846.5 141 + 140.0494 3398069.2 80 + 155.0604 971179 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003051.txt b/Eawag/MSBNK-Eawag-EQ10003051.txt new file mode 100644 index 00000000000..102812517fd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003051.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10003051 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-441 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.727 min +MS$FOCUSED_ION: BASE_PEAK 411.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0000900000-31225fb85fbd873ecc76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 383.1122 C20H14F3N4O- 1 383.1125 -0.85 + 411.1187 C20H14F3N6O- 1 411.1187 0.12 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 383.1122 4635538 43 + 411.1187 105666832 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003052.txt b/Eawag/MSBNK-Eawag-EQ10003052.txt new file mode 100644 index 00000000000..61eadda610e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003052.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10003052 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-441 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.727 min +MS$FOCUSED_ION: BASE_PEAK 411.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0419200000-15daad1382d89cf4b894 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0569 C6H6N3- 2 120.0567 1.81 + 160.0379 C7H5F3N- 1 160.038 -0.27 + 181.0643 C6H6FN6- 2 181.0643 -0.45 + 186.0171 C8H3F3NO- 1 186.0172 -0.49 + 196.088 C12H10N3- 2 196.088 -0.28 + 197.0903 C7H12F3N2O- 3 197.0907 -1.9 + 207.0444 C12H5N3O- 2 207.0438 3.09 + 222.0671 C8H7FN6O- 3 222.0671 0.16 + 263.0564 C14H8F3NO- 2 263.0563 0.02 + 383.1125 C20H14F3N4O- 1 383.1125 0.03 + 411.1188 C20H14F3N6O- 1 411.1187 0.27 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 120.0569 1757826.4 38 + 160.0379 3076349.5 66 + 181.0643 734129.3 15 + 186.0171 2180288 47 + 196.088 13289110 288 + 197.0903 135370 2 + 207.0444 216036.7 4 + 222.0671 2493074.2 54 + 263.0564 3643315.5 79 + 383.1125 45989224 999 + 411.1188 13007140 282 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003053.txt b/Eawag/MSBNK-Eawag-EQ10003053.txt new file mode 100644 index 00000000000..87fe00950ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003053.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10003053 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-441 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.727 min +MS$FOCUSED_ION: BASE_PEAK 411.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03l1-0921000000-130c81b8cc92b77582fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0303 C3H3N2- 1 67.0302 1.93 + 116.051 C8H6N- 2 116.0506 3.39 + 120.0567 C6H6N3- 2 120.0567 -0.16 + 141.046 C9H5N2- 2 141.0458 1.53 + 155.0615 C10H7N2- 2 155.0615 0.38 + 160.0379 C7H5F3N- 1 160.038 -0.08 + 166.0111 C8H2F2NO- 2 166.011 0.62 + 181.0646 C11H7N3- 2 181.0645 0.05 + 186.0172 C8H3F3NO- 1 186.0172 -0.24 + 194.0724 C7H7FN6- 3 194.0722 1.27 + 196.0879 C12H10N3- 2 196.088 -0.51 + 197.091 C7H12F3N2O- 1 197.0907 1.59 + 207.0445 C12H5N3O- 2 207.0438 3.16 + 262.0491 C14H7F3NO- 1 262.0485 2.04 + 263.0563 C14H8F3NO- 2 263.0563 -0.1 + 295.0453 C20H6FNO- 1 295.0439 4.78 + 368.0881 C19H11F3N4O- 1 368.089 -2.65 + 383.1123 C20H14F3N4O- 1 383.1125 -0.53 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 67.0303 303604.8 19 + 116.051 466160.2 30 + 120.0567 15266996 999 + 141.046 121691.8 7 + 155.0615 239204.9 15 + 160.0379 7971339.5 521 + 166.0111 749212.2 49 + 181.0646 4928128 322 + 186.0172 5122458 335 + 194.0724 769645.6 50 + 196.0879 10172895 665 + 197.091 185147.8 12 + 207.0445 514158.2 33 + 262.0491 1050008.6 68 + 263.0563 9677024 633 + 295.0453 1022247.7 66 + 368.0881 250422.9 16 + 383.1123 5086818.5 332 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003054.txt b/Eawag/MSBNK-Eawag-EQ10003054.txt new file mode 100644 index 00000000000..c2b22988961 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003054.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10003054 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-441 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.727 min +MS$FOCUSED_ION: BASE_PEAK 411.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0229-0900000000-6131b810f6a2dce78da5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0301 C3H3N2- 1 67.0302 -1.03 + 105.0332 C5H3N3- 2 105.0332 -0.46 + 116.0508 C8H6N- 2 116.0506 2.07 + 119.0486 CH4FN6- 2 119.0487 -0.99 + 120.0567 C6H6N3- 2 120.0567 -0.22 + 141.0459 C9H5N2- 2 141.0458 0.77 + 142.0659 C5H7FN4- 2 142.066 -0.62 + 154.0539 C10H6N2- 3 154.0536 1.45 + 155.0608 C5H6FN5- 2 155.0613 -2.85 + 160.0379 C7H5F3N- 1 160.038 -0.08 + 166.0113 C8H2F2NO- 2 166.011 1.91 + 181.0646 C11H7N3- 2 181.0645 0.14 + 186.017 C8H3F3NO- 1 186.0172 -1.14 + 196.0884 C12H10N3- 5 196.088 1.9 + 208.0505 C12H7F3- 3 208.0505 -0.34 + 262.0485 C14H7F3NO- 3 262.0485 -0.17 + 263.0563 C14H8F3NO- 2 263.0563 -0.1 + 295.0454 C20H6FNO- 1 295.0439 4.98 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 67.0301 299590.6 16 + 105.0332 996934.3 54 + 116.0508 252832.9 13 + 119.0486 492926.7 26 + 120.0567 18337612 999 + 141.0459 474637 25 + 142.0659 242205.7 13 + 154.0539 562385.2 30 + 155.0608 165865.9 9 + 160.0379 7780600 423 + 166.0113 925857.8 50 + 181.0646 7408230.5 403 + 186.017 3284295 178 + 196.0884 2803314 152 + 208.0505 200122.5 10 + 262.0485 1654658.9 90 + 263.0563 2538412.8 138 + 295.0454 273629.8 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003055.txt b/Eawag/MSBNK-Eawag-EQ10003055.txt new file mode 100644 index 00000000000..5ce015a2e97 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003055.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10003055 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-441 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.727 min +MS$FOCUSED_ION: BASE_PEAK 411.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-badfcd91f9655b836cd4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0302 C3H3N2- 1 67.0302 -0.01 + 93.0459 C5H5N2- 2 93.0458 1.08 + 98.0039 C7N- 1 98.0036 3.01 + 100.019 C2HFN4- 2 100.0191 -0.54 + 105.0332 C5H3N3- 2 105.0332 -0.68 + 118.0409 CH3FN6- 2 118.0409 0.17 + 120.0259 C7H3FN- 2 120.0255 3.22 + 120.0567 C6H6N3- 2 120.0567 -0.35 + 141.0462 C9H5N2- 3 141.0458 2.83 + 142.0665 C5H7FN4- 3 142.066 3.35 + 146.005 C8HFNO- 2 146.0048 1.55 + 154.0535 C5H5FN5- 2 154.0534 0.18 + 155.0613 C5H6FN5- 2 155.0613 0.49 + 160.0379 C7H5F3N- 1 160.038 -0.27 + 166.0114 C8H2F2NO- 2 166.011 2.46 + 181.0644 C6H6FN6- 2 181.0643 0.23 + 186.0173 C8H3F3NO- 1 186.0172 0.58 + 194.0736 C4H8F2N6O- 3 194.0733 1.43 + 196.0887 C12H10N3- 5 196.088 3.46 + 207.0438 C12H5N3O- 2 207.0438 0.14 + 262.0482 C14H7F3NO- 3 262.0485 -1.1 + 263.056 C14H8F3NO- 3 263.0563 -1.26 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 67.0302 184247.3 18 + 93.0459 157187.7 16 + 98.0039 224753 23 + 100.019 145330.6 14 + 105.0332 3004671.5 308 + 118.0409 122531.3 12 + 120.0259 488357.3 50 + 120.0567 9730624 999 + 141.0462 528831.7 54 + 142.0665 252460.3 25 + 146.005 398449 40 + 154.0535 876269.4 89 + 155.0613 205692 21 + 160.0379 4741240.5 486 + 166.0114 538133.6 55 + 181.0644 4443553 456 + 186.0173 1056283.2 108 + 194.0736 429619.7 44 + 196.0887 334487 34 + 207.0438 294270 30 + 262.0482 600591.5 61 + 263.056 152392.8 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003056.txt b/Eawag/MSBNK-Eawag-EQ10003056.txt new file mode 100644 index 00000000000..97504fda104 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003056.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10003056 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-441 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.727 min +MS$FOCUSED_ION: BASE_PEAK 411.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-7a192f7e16ffca7fae41 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.0039 C7N- 1 98.0036 2.38 + 100.0194 C7H2N- 2 100.0193 0.97 + 105.0332 C5H3N3- 2 105.0332 -0.1 + 120.0257 C7H3FN- 2 120.0255 1.31 + 141.046 C9H5N2- 2 141.0458 1.21 + 146.0048 C8HFNO- 2 146.0048 0.51 + 154.0539 C10H6N2- 3 154.0536 1.75 + 155.0619 C10H7N2- 4 155.0615 3.04 + 160.038 C7H5F3N- 1 160.038 0.12 + 181.0645 C11H7N3- 2 181.0645 -0.45 + 186.0175 C8H3F3NO- 1 186.0172 1.73 + 194.0727 C7H7FN6- 4 194.0722 2.69 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 98.0039 359205.4 62 + 100.0194 313151.1 54 + 105.0332 5780055 999 + 120.0257 966257.7 167 + 141.046 810077.6 140 + 146.0048 346949.8 59 + 154.0539 487527.2 84 + 155.0619 186162 32 + 160.038 2861174 494 + 181.0645 1813609.9 313 + 186.0175 370958.4 64 + 194.0727 357238.9 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003057.txt b/Eawag/MSBNK-Eawag-EQ10003057.txt new file mode 100644 index 00000000000..c8d67043119 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003057.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10003057 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-441 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.727 min +MS$FOCUSED_ION: BASE_PEAK 411.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-1900000000-b2837e200636a9832926 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.53 + 74.0035 C5N- 1 74.0036 -1.42 + 98.0037 C7N- 1 98.0036 0.83 + 100.0193 C7H2N- 2 100.0193 0.44 + 105.0333 C5H3N3- 2 105.0332 0.19 + 120.0256 C7H3FN- 2 120.0255 1.12 + 120.0571 C6H6N3- 2 120.0567 3.15 + 141.0458 C9H5N2- 2 141.0458 -0.2 + 160.0386 C7H5F3N- 2 160.038 3.83 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 50.0036 161568.1 31 + 74.0035 151244.2 29 + 98.0037 650715.5 126 + 100.0193 280098.4 54 + 105.0333 5149862 999 + 120.0256 612519 118 + 120.0571 319131.3 61 + 141.0458 432657.2 83 + 160.0386 411481.2 79 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003058.txt b/Eawag/MSBNK-Eawag-EQ10003058.txt new file mode 100644 index 00000000000..87116a879d2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003058.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10003058 +RECORD_TITLE: BI-1046; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100030 +CH$NAME: BI-1046 +CH$NAME: 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H15F3N6O +CH$EXACT_MASS: 412.12594376 +CH$SMILES: CN1C=NC=C1C1=CN(N=N1)C1=CC(=CC=C1)C(=O)NC1=CC(=CC=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30) +CH$LINK: PUBCHEM CID:146293963 +CH$LINK: INCHIKEY MLOGCHDCTRINMU-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-441 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.727 min +MS$FOCUSED_ION: BASE_PEAK 411.1184 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-3900000000-d3aaee6be540dc46a0c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 1.59 + 65.0146 C3HN2- 1 65.0145 0.59 + 74.0038 C5N- 1 74.0036 2.09 + 98.0036 C7N- 1 98.0036 0.2 + 105.0332 C5H3N3- 2 105.0332 -0.46 + 141.046 C9H5N2- 2 141.0458 0.99 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 50.0037 222496.8 88 + 65.0146 206129.6 82 + 74.0038 191758.7 76 + 98.0036 546940.8 217 + 105.0332 2509320.5 999 + 141.046 338693.2 134 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003301.txt b/Eawag/MSBNK-Eawag-EQ10003301.txt new file mode 100644 index 00000000000..fc52ebd5810 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003301.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10003301 +RECORD_TITLE: BI-3257; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100033 +CH$NAME: BI-3257 +CH$NAME: 1-ethyl-3-[4-hydroxy-3-methoxy-5-(1-propylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H29F3N4O4 +CH$EXACT_MASS: 578.214090068 +CH$SMILES: CCCN1C=C(C=N1)C1=C(O)C(OC)=CC(=C1)C1C(=O)N(CC)C2=C(C=C(C=C2)C(F)(F)F)N(C2=CC=CC=C2)C1=O +CH$IUPAC: InChI=1S/C31H29F3N4O4/c1-4-13-36-18-20(17-35-36)23-14-19(15-26(42-3)28(23)39)27-29(40)37(5-2)24-12-11-21(31(32,33)34)16-25(24)38(30(27)41)22-9-7-6-8-10-22/h6-12,14-18,27,39H,4-5,13H2,1-3H3 +CH$LINK: PUBCHEM CID:53348201 +CH$LINK: INCHIKEY OWOFDBGWRLKZST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.963 min +MS$FOCUSED_ION: BASE_PEAK 579.2212 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.2214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000090000-976b4744a1fe04b95ab1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 273.1229 C15H17N2O3+ 1 273.1234 -1.56 + 559.2147 C31H29F2N4O4+ 1 559.2151 -0.87 + 579.2215 C31H30F3N4O4+ 1 579.2214 0.25 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 273.1229 29055.9 1 + 559.2147 292589.3 10 + 579.2215 27961244 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003302.txt b/Eawag/MSBNK-Eawag-EQ10003302.txt new file mode 100644 index 00000000000..a79cf7189c4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003302.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10003302 +RECORD_TITLE: BI-3257; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100033 +CH$NAME: BI-3257 +CH$NAME: 1-ethyl-3-[4-hydroxy-3-methoxy-5-(1-propylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H29F3N4O4 +CH$EXACT_MASS: 578.214090068 +CH$SMILES: CCCN1C=C(C=N1)C1=C(O)C(OC)=CC(=C1)C1C(=O)N(CC)C2=C(C=C(C=C2)C(F)(F)F)N(C2=CC=CC=C2)C1=O +CH$IUPAC: InChI=1S/C31H29F3N4O4/c1-4-13-36-18-20(17-35-36)23-14-19(15-26(42-3)28(23)39)27-29(40)37(5-2)24-12-11-21(31(32,33)34)16-25(24)38(30(27)41)22-9-7-6-8-10-22/h6-12,14-18,27,39H,4-5,13H2,1-3H3 +CH$LINK: PUBCHEM CID:53348201 +CH$LINK: INCHIKEY OWOFDBGWRLKZST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.963 min +MS$FOCUSED_ION: BASE_PEAK 579.2212 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.2214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0690-0044090000-9abd27d7d40542747af6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 199.0504 C11H7N2O2+ 2 199.0502 0.98 + 231.0764 C12H11N2O3+ 1 231.0764 -0.21 + 232.1212 C13H16N2O2+ 2 232.1206 2.59 + 241.097 C14H13N2O2+ 1 241.0972 -0.56 + 257.0556 C13H9N2O4+ 1 257.0557 -0.26 + 259.1074 C14H15N2O3+ 1 259.1077 -1.33 + 261.1197 C15H15F2N2+ 2 261.1198 -0.3 + 271.1085 C12H16FN2O4+ 2 271.1089 -1.42 + 273.1234 C15H17N2O3+ 2 273.1234 0.23 + 274.1272 C10H19F3NO4+ 2 274.1261 4.07 + 279.0748 C14H10F3N2O+ 1 279.074 3.03 + 287.099 C13H14F3N2O2+ 3 287.1002 -4.15 + 288.1033 C16H15FNO3+ 5 288.103 0.77 + 299.1026 C16H15N2O4+ 1 299.1026 -0.09 + 307.1052 C16H14F3N2O+ 2 307.1053 -0.32 + 319.1054 C17H14F3N2O+ 2 319.1053 0.3 + 335.1013 C17H14F3N2O2+ 2 335.1002 3.31 + 488.1778 C28H24F2N3O3+ 4 488.178 -0.45 + 515.2253 C30H29F2N4O2+ 2 515.2253 -0.04 + 516.2282 C31H29F3N3O+ 1 516.2257 4.71 + 519.166 C28H22F3N4O3+ 2 519.1639 4.07 + 541.2057 C28H28F3N4O4+ 2 541.2057 -0.1 + 559.2156 C31H29F2N4O4+ 1 559.2151 0.88 + 561.2103 C31H28F3N4O3+ 1 561.2108 -0.85 + 579.2213 C31H30F3N4O4+ 1 579.2214 -0.17 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 199.0504 57956.8 11 + 231.0764 87382.8 16 + 232.1212 105665.3 20 + 241.097 281984.2 54 + 257.0556 106973.7 20 + 259.1074 55109.2 10 + 261.1197 526352 101 + 271.1085 74921.2 14 + 273.1234 2159655.8 415 + 274.1272 86810.6 16 + 279.0748 64119.7 12 + 287.099 1827345.2 351 + 288.1033 106268.4 20 + 299.1026 859230.6 165 + 307.1052 4319327.5 831 + 319.1054 904260.5 174 + 335.1013 79655.2 15 + 488.1778 908421.7 174 + 515.2253 4644647 894 + 516.2282 403015.4 77 + 519.166 31473.7 6 + 541.2057 102073.9 19 + 559.2156 700227.4 134 + 561.2103 460030.6 88 + 579.2213 5188066 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003303.txt b/Eawag/MSBNK-Eawag-EQ10003303.txt new file mode 100644 index 00000000000..bee95384cb3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003303.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-Eawag-EQ10003303 +RECORD_TITLE: BI-3257; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100033 +CH$NAME: BI-3257 +CH$NAME: 1-ethyl-3-[4-hydroxy-3-methoxy-5-(1-propylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H29F3N4O4 +CH$EXACT_MASS: 578.214090068 +CH$SMILES: CCCN1C=C(C=N1)C1=C(O)C(OC)=CC(=C1)C1C(=O)N(CC)C2=C(C=C(C=C2)C(F)(F)F)N(C2=CC=CC=C2)C1=O +CH$IUPAC: InChI=1S/C31H29F3N4O4/c1-4-13-36-18-20(17-35-36)23-14-19(15-26(42-3)28(23)39)27-29(40)37(5-2)24-12-11-21(31(32,33)34)16-25(24)38(30(27)41)22-9-7-6-8-10-22/h6-12,14-18,27,39H,4-5,13H2,1-3H3 +CH$LINK: PUBCHEM CID:53348201 +CH$LINK: INCHIKEY OWOFDBGWRLKZST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.963 min +MS$FOCUSED_ION: BASE_PEAK 579.2212 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.2214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0069000000-0018e01358d978baaa4d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 143.0601 C9H7N2+ 1 143.0604 -1.85 + 171.0549 C10H7N2O+ 1 171.0553 -2.02 + 176.0706 C10H10NO2+ 2 176.0706 -0.03 + 185.1075 C12H13N2+ 1 185.1073 1.07 + 199.0497 C11H7N2O2+ 1 199.0502 -2.62 + 201.066 C11H9N2O2+ 2 201.0659 0.77 + 203.0812 C11H11N2O2+ 1 203.0815 -1.32 + 213.0275 C9H4F3N2O+ 1 213.027 2.28 + 213.1021 C13H13N2O+ 1 213.1022 -0.61 + 216.0525 C11H8N2O3+ 1 216.0529 -2.25 + 217.0599 C11H9N2O3+ 1 217.0608 -3.91 + 217.0975 C12H13N2O2+ 2 217.0972 1.74 + 230.0684 C12H10N2O3+ 1 230.0686 -0.82 + 231.0764 C12H11N2O3+ 1 231.0764 -0.08 + 232.1205 C13H16N2O2+ 1 232.1206 -0.63 + 241.0969 C14H13N2O2+ 1 241.0972 -1.19 + 243.1128 C14H15N2O2+ 2 243.1128 -0.02 + 251.078 C13H10F3N2+ 2 251.0791 -4.11 + 257.0555 C13H9N2O4+ 1 257.0557 -0.86 + 257.0892 C12H12F3N2O+ 2 257.0896 -1.71 + 259.0682 C14H9F2N2O+ 2 259.0677 1.71 + 259.1065 C14H15N2O3+ 2 259.1077 -4.74 + 261.12 C15H15F2N2+ 2 261.1198 0.76 + 272.1127 C16H14F2N2+ 2 272.112 2.58 + 273.1237 C15H17N2O3+ 2 273.1234 1.35 + 274.1253 C10H19F3NO4+ 3 274.1261 -2.72 + 279.0739 C14H10F3N2O+ 2 279.074 -0.36 + 287.0991 C13H14F3N2O2+ 3 287.1002 -3.73 + 288.1035 C16H15FNO3+ 4 288.103 1.4 + 291.074 C15H10F3N2O+ 2 291.074 0.11 + 291.1111 C16H14F3N2+ 1 291.1104 2.7 + 299.1024 C16H15N2O4+ 1 299.1026 -0.8 + 307.1053 C16H14F3N2O+ 2 307.1053 -0.02 + 308.1086 C19H15FNO2+ 4 308.1081 1.6 + 319.1054 C17H14F3N2O+ 2 319.1053 0.39 + 335.1007 C17H14F3N2O2+ 2 335.1002 1.58 + 488.1781 C28H24F2N3O3+ 4 488.178 0.12 + 515.2246 C30H29F2N4O2+ 2 515.2253 -1.46 + 516.2277 C31H29F3N3O+ 1 516.2257 3.89 + 541.2055 C28H28F3N4O4+ 2 541.2057 -0.33 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 143.0601 76361.5 8 + 171.0549 242466.2 26 + 176.0706 88504.6 9 + 185.1075 75966.3 8 + 199.0497 172079.8 18 + 201.066 52768.6 5 + 203.0812 214842 23 + 213.0275 31538.7 3 + 213.1021 137380.2 14 + 216.0525 79031.1 8 + 217.0599 34791.7 3 + 217.0975 136120.1 14 + 230.0684 97359.3 10 + 231.0764 407357.1 43 + 232.1205 83305.7 8 + 241.0969 220285.3 23 + 243.1128 100145.4 10 + 251.078 56043.1 6 + 257.0555 536844.4 57 + 257.0892 106449.2 11 + 259.0682 365428.8 39 + 259.1065 91097.8 9 + 261.12 327229.6 35 + 272.1127 31539.2 3 + 273.1237 800504 86 + 274.1253 42568.2 4 + 279.0739 1051320.6 113 + 287.0991 1503178.4 161 + 288.1035 104232.4 11 + 291.074 351425.3 37 + 291.1111 124803.9 13 + 299.1024 382784.4 41 + 307.1053 9292355 999 + 308.1086 469840.3 50 + 319.1054 701743.6 75 + 335.1007 52449.1 5 + 488.1781 198120.5 21 + 515.2246 769483.4 82 + 516.2277 79892.1 8 + 541.2055 29188.8 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003304.txt b/Eawag/MSBNK-Eawag-EQ10003304.txt new file mode 100644 index 00000000000..028bb936c5e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003304.txt @@ -0,0 +1,138 @@ +ACCESSION: MSBNK-Eawag-EQ10003304 +RECORD_TITLE: BI-3257; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100033 +CH$NAME: BI-3257 +CH$NAME: 1-ethyl-3-[4-hydroxy-3-methoxy-5-(1-propylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H29F3N4O4 +CH$EXACT_MASS: 578.214090068 +CH$SMILES: CCCN1C=C(C=N1)C1=C(O)C(OC)=CC(=C1)C1C(=O)N(CC)C2=C(C=C(C=C2)C(F)(F)F)N(C2=CC=CC=C2)C1=O +CH$IUPAC: InChI=1S/C31H29F3N4O4/c1-4-13-36-18-20(17-35-36)23-14-19(15-26(42-3)28(23)39)27-29(40)37(5-2)24-12-11-21(31(32,33)34)16-25(24)38(30(27)41)22-9-7-6-8-10-22/h6-12,14-18,27,39H,4-5,13H2,1-3H3 +CH$LINK: PUBCHEM CID:53348201 +CH$LINK: INCHIKEY OWOFDBGWRLKZST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.963 min +MS$FOCUSED_ION: BASE_PEAK 579.2212 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.2214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a6r-0193000000-b90331a00163d95bdffc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0489 CH5FN4+ 1 92.0493 -4.23 + 95.0486 CH6FN3O+ 1 95.0489 -3.66 + 105.0335 C7H5O+ 2 105.0335 0.37 + 143.0609 C9H7N2+ 2 143.0604 3.8 + 160.0628 C9H8N2O+ 1 160.0631 -1.75 + 171.0555 C10H7N2O+ 1 171.0553 1.11 + 176.0708 C10H10NO2+ 3 176.0706 1.01 + 182.0831 C12H10N2+ 2 182.0838 -3.89 + 185.0704 C11H9N2O+ 1 185.0709 -2.92 + 185.1071 C12H13N2+ 1 185.1073 -1.15 + 186.0421 C10H6N2O2+ 1 186.0424 -1.45 + 188.0574 C10H8N2O2+ 1 188.058 -3.35 + 189.102 C11H13N2O+ 1 189.1022 -1.1 + 199.0493 C11H7N2O2+ 1 199.0502 -4.69 + 201.0271 C8H4F3N2O+ 1 201.027 0.52 + 201.0651 C11H9N2O2+ 1 201.0659 -3.94 + 203.0807 C11H11N2O2+ 1 203.0815 -4.17 + 210.0788 C13H10N2O+ 1 210.0788 0.29 + 213.0268 C9H4F3N2O+ 2 213.027 -1.15 + 213.1017 C13H13N2O+ 1 213.1022 -2.61 + 215.0452 C11H7N2O3+ 2 215.0451 0.43 + 217.0971 C12H13N2O2+ 1 217.0972 -0.37 + 229.0601 C12H9N2O3+ 1 229.0608 -2.77 + 230.0689 C12H10N2O3+ 2 230.0686 1.43 + 230.1052 C13H14N2O2+ 2 230.105 1.06 + 231.0758 C12H11N2O3+ 1 231.0764 -2.52 + 236.0678 C13H9F3N+ 1 236.0682 -1.35 + 238.1101 C15H14N2O+ 2 238.1101 0.26 + 248.0673 C14H9F3N+ 2 248.0682 -3.41 + 250.0715 C13H9F3N2+ 1 250.0712 1.17 + 251.0793 C13H10F3N2+ 1 251.0791 1.06 + 255.0728 C15H9F2N2+ 2 255.0728 -0.08 + 257.0555 C13H9N2O4+ 1 257.0557 -0.62 + 257.0896 C12H12F3N2O+ 2 257.0896 -0.05 + 259.0678 C14H9F2N2O+ 3 259.0677 0.06 + 260.0713 C9H10F2N4O3+ 4 260.0715 -0.94 + 261.1194 C15H15F2N2+ 2 261.1198 -1.58 + 263.079 C14H10F3N2+ 1 263.0791 -0.36 + 272.1109 C16H14F2N2+ 2 272.112 -4.04 + 278.0671 C14H9F3N2O+ 1 278.0661 3.53 + 279.074 C14H10F3N2O+ 2 279.074 -0.03 + 280.0768 C20H10NO+ 6 280.0757 3.98 + 287.0994 C13H14F3N2O2+ 2 287.1002 -2.88 + 291.074 C15H10F3N2O+ 2 291.074 0 + 291.1114 C16H14F3N2+ 2 291.1104 3.64 + 307.1054 C16H14F3N2O+ 2 307.1053 0.48 + 308.1093 C19H15FNO2+ 5 308.1081 3.68 + 319.1058 C17H14F3N2O+ 1 319.1053 1.64 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 92.0489 79788.6 16 + 95.0486 41252.7 8 + 105.0335 491987.2 99 + 143.0609 228544.1 46 + 160.0628 45418.3 9 + 171.0555 529555.7 106 + 176.0708 205697.1 41 + 182.0831 69768.1 14 + 185.0704 25903.1 5 + 185.1071 37075.8 7 + 186.0421 73243 14 + 188.0574 100023.9 20 + 189.102 44409 8 + 199.0493 207291.9 41 + 201.0271 265978.5 53 + 201.0651 257477.2 51 + 203.0807 196398.1 39 + 210.0788 353174.3 71 + 213.0268 110807.5 22 + 213.1017 83802.9 16 + 215.0452 51662.8 10 + 217.0971 167611 33 + 229.0601 158913.3 32 + 230.0689 81083.8 16 + 230.1052 54781.6 11 + 231.0758 147316.5 29 + 236.0678 44967.5 9 + 238.1101 150393.9 30 + 248.0673 44407.8 8 + 250.0715 408841.7 82 + 251.0793 205001.9 41 + 255.0728 86524.3 17 + 257.0555 349950.2 70 + 257.0896 72693.7 14 + 259.0678 1471173.5 296 + 260.0713 60953.2 12 + 261.1194 134631.7 27 + 263.079 192613.8 38 + 272.1109 41368.3 8 + 278.0671 145116 29 + 279.074 4950656 999 + 280.0768 186682.9 37 + 287.0994 342126.8 69 + 291.074 546208.1 110 + 291.1114 119847.4 24 + 307.1054 4568121.5 921 + 308.1093 236895.4 47 + 319.1058 80411.9 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003305.txt b/Eawag/MSBNK-Eawag-EQ10003305.txt new file mode 100644 index 00000000000..f8e9cc507dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003305.txt @@ -0,0 +1,164 @@ +ACCESSION: MSBNK-Eawag-EQ10003305 +RECORD_TITLE: BI-3257; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100033 +CH$NAME: BI-3257 +CH$NAME: 1-ethyl-3-[4-hydroxy-3-methoxy-5-(1-propylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H29F3N4O4 +CH$EXACT_MASS: 578.214090068 +CH$SMILES: CCCN1C=C(C=N1)C1=C(O)C(OC)=CC(=C1)C1C(=O)N(CC)C2=C(C=C(C=C2)C(F)(F)F)N(C2=CC=CC=C2)C1=O +CH$IUPAC: InChI=1S/C31H29F3N4O4/c1-4-13-36-18-20(17-35-36)23-14-19(15-26(42-3)28(23)39)27-29(40)37(5-2)24-12-11-21(31(32,33)34)16-25(24)38(30(27)41)22-9-7-6-8-10-22/h6-12,14-18,27,39H,4-5,13H2,1-3H3 +CH$LINK: PUBCHEM CID:53348201 +CH$LINK: INCHIKEY OWOFDBGWRLKZST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.963 min +MS$FOCUSED_ION: BASE_PEAK 579.2212 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.2214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0pdi-0390000000-ac53fc44e9c617f1a8de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0387 C6H5+ 2 77.0386 1.18 + 92.0494 CH5FN4+ 2 92.0493 1.24 + 95.0491 CH6FN3O+ 2 95.0489 1.15 + 105.0335 C7H5O+ 2 105.0335 -0.35 + 116.0494 C8H6N+ 2 116.0495 -0.64 + 131.0603 C8H7N2+ 1 131.0604 -0.39 + 143.0604 C9H7N2+ 1 143.0604 0.28 + 147.0555 C8H7N2O+ 1 147.0553 1.33 + 158.021 C7H3F3N+ 1 158.0212 -1.26 + 158.0468 C9H6N2O+ 1 158.0475 -3.93 + 159.0547 C9H7N2O+ 1 159.0553 -3.89 + 160.0366 C7H5F3N+ 1 160.0369 -1.79 + 160.0629 C9H8N2O+ 1 160.0631 -1.28 + 161.0472 C9H7NO2+ 2 161.0471 0.39 + 168.0806 C7H9FN4+ 2 168.0806 0.38 + 171.0552 C10H7N2O+ 1 171.0553 -0.68 + 174.0163 C7H3F3NO+ 1 174.0161 1.23 + 176.0704 C5H9FN4O2+ 2 176.0704 -0.28 + 181.0757 C12H9N2+ 1 181.076 -1.65 + 182.0836 C12H10N2+ 1 182.0838 -1.21 + 183.0363 C8H5F2N2O+ 1 183.0364 -0.57 + 185.0704 C11H9N2O+ 1 185.0709 -3.08 + 186.0419 C10H6N2O2+ 1 186.0424 -2.76 + 188.0584 C10H8N2O2+ 2 188.058 2 + 189.1022 C11H13N2O+ 1 189.1022 -0.13 + 192.0678 C13H8N2+ 1 192.0682 -1.97 + 193.0758 C13H9N2+ 1 193.076 -1.15 + 199.0503 C11H7N2O2+ 1 199.0502 0.29 + 201.0273 C8H4F3N2O+ 1 201.027 1.13 + 203.0423 C8H6F3N2O+ 2 203.0427 -2.01 + 203.0812 C11H11N2O2+ 1 203.0815 -1.69 + 210.0787 C13H10N2O+ 1 210.0788 -0.07 + 213.027 C9H4F3N2O+ 1 213.027 -0.15 + 213.1024 C13H13N2O+ 2 213.1022 0.83 + 215.0448 C11H7N2O3+ 1 215.0451 -1.56 + 217.0968 C12H13N2O2+ 1 217.0972 -1.63 + 223.0867 C14H11N2O+ 2 223.0866 0.28 + 229.0613 C12H9N2O3+ 2 229.0608 2.16 + 231.0735 C13H9F2N2+ 2 231.0728 2.77 + 234.0525 C13H7F3N+ 2 234.0525 -0.02 + 236.0684 C13H9F3N+ 2 236.0682 1.11 + 238.1101 C15H14N2O+ 2 238.1101 0.26 + 239.0611 C14H8FN2O+ 2 239.0615 -1.75 + 241.0578 C11H8F3N2O+ 2 241.0583 -2.28 + 243.0729 C14H9F2N2+ 2 243.0728 0.46 + 248.0693 C14H9F3N+ 3 248.0682 4.53 + 249.0642 C13H8F3N2+ 1 249.0634 3.19 + 250.0713 C13H9F3N2+ 1 250.0712 0.44 + 251.0788 C13H10F3N2+ 1 251.0791 -1.13 + 255.0729 C15H9F2N2+ 2 255.0728 0.34 + 257.0552 C13H9N2O4+ 1 257.0557 -1.69 + 259.0677 C14H9F2N2O+ 3 259.0677 -0.17 + 260.0716 C9H10F2N4O3+ 6 260.0715 0.35 + 263.0794 C14H10F3N2+ 1 263.0791 1.26 + 273.0636 C15H8F3N2+ 1 273.0634 0.76 + 278.0666 C14H9F3N2O+ 1 278.0661 1.66 + 279.074 C14H10F3N2O+ 2 279.074 0.08 + 280.0761 C20H10NO+ 4 280.0757 1.47 + 291.0732 C18H9F2N2+ 2 291.0728 1.2 + 291.1115 C16H14F3N2+ 2 291.1104 3.96 + 307.1056 C16H14F3N2O+ 2 307.1053 1.07 +PK$NUM_PEAK: 61 +PK$PEAK: m/z int. rel.int. + 77.0387 171846.1 50 + 92.0494 253803.6 74 + 95.0491 253363.3 74 + 105.0335 1254205.2 370 + 116.0494 137578.1 40 + 131.0603 53232.4 15 + 143.0604 283869.9 83 + 147.0555 89362.4 26 + 158.021 63352 18 + 158.0468 52410.8 15 + 159.0547 31823.3 9 + 160.0366 131808.2 38 + 160.0629 41496 12 + 161.0472 47958.7 14 + 168.0806 72201.6 21 + 171.0552 438273.3 129 + 174.0163 219321.8 64 + 176.0704 143533.2 42 + 181.0757 65954 19 + 182.0836 248175.5 73 + 183.0363 35584.1 10 + 185.0704 35774 10 + 186.0419 330081.6 97 + 188.0584 125655.8 37 + 189.1022 91727.8 27 + 192.0678 63820.2 18 + 193.0758 90064.4 26 + 199.0503 104993 30 + 201.0273 973052.9 287 + 203.0423 96052.8 28 + 203.0812 47598.4 14 + 210.0787 1069029.1 315 + 213.027 115525 34 + 213.1024 47378.7 13 + 215.0448 73758 21 + 217.0968 73258.6 21 + 223.0867 96332.9 28 + 229.0613 75386.6 22 + 231.0735 109734.9 32 + 234.0525 40046.9 11 + 236.0684 108168.3 31 + 238.1101 73855.2 21 + 239.0611 112836.5 33 + 241.0578 55177.3 16 + 243.0729 147449.1 43 + 248.0693 58652.3 17 + 249.0642 141935.3 41 + 250.0713 1212738 357 + 251.0788 204383 60 + 255.0729 71712.2 21 + 257.0552 68632.4 20 + 259.0677 1741758.8 513 + 260.0716 46293.3 13 + 263.0794 360396.2 106 + 273.0636 218867.3 64 + 278.0666 151611.5 44 + 279.074 3386217 999 + 280.0761 124216.2 36 + 291.0732 165110.9 48 + 291.1115 60293.2 17 + 307.1056 650366.7 191 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003306.txt b/Eawag/MSBNK-Eawag-EQ10003306.txt new file mode 100644 index 00000000000..d31aa3d5ff5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003306.txt @@ -0,0 +1,178 @@ +ACCESSION: MSBNK-Eawag-EQ10003306 +RECORD_TITLE: BI-3257; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100033 +CH$NAME: BI-3257 +CH$NAME: 1-ethyl-3-[4-hydroxy-3-methoxy-5-(1-propylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H29F3N4O4 +CH$EXACT_MASS: 578.214090068 +CH$SMILES: CCCN1C=C(C=N1)C1=C(O)C(OC)=CC(=C1)C1C(=O)N(CC)C2=C(C=C(C=C2)C(F)(F)F)N(C2=CC=CC=C2)C1=O +CH$IUPAC: InChI=1S/C31H29F3N4O4/c1-4-13-36-18-20(17-35-36)23-14-19(15-26(42-3)28(23)39)27-29(40)37(5-2)24-12-11-21(31(32,33)34)16-25(24)38(30(27)41)22-9-7-6-8-10-22/h6-12,14-18,27,39H,4-5,13H2,1-3H3 +CH$LINK: PUBCHEM CID:53348201 +CH$LINK: INCHIKEY OWOFDBGWRLKZST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.963 min +MS$FOCUSED_ION: BASE_PEAK 579.2212 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.2214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0zi0-2980000000-483e0f7b8c5401b06be6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 2 65.0386 0.09 + 77.0386 C6H5+ 2 77.0386 0.19 + 89.0386 C7H5+ 2 89.0386 0.1 + 91.0541 C7H7+ 2 91.0542 -0.92 + 92.0496 CH5FN4+ 2 92.0493 4.06 + 93.0575 C6H7N+ 2 93.0573 1.97 + 95.0492 CH6FN3O+ 2 95.0489 2.28 + 104.0496 C7H6N+ 2 104.0495 1.11 + 105.0335 C7H5O+ 2 105.0335 0.37 + 105.0445 C6H5N2+ 1 105.0447 -1.76 + 115.0545 C9H7+ 2 115.0542 2.1 + 116.0494 C8H6N+ 2 116.0495 -0.44 + 117.0574 C3H6FN4+ 2 117.0571 2.78 + 131.0607 C8H7N2+ 1 131.0604 2.52 + 132.0442 C3H5FN4O+ 2 132.0442 -0.09 + 132.0688 C8H8N2+ 2 132.0682 4.24 + 133.0522 C8H7NO+ 2 133.0522 0.13 + 140.0308 C7H4F2N+ 2 140.0306 0.99 + 142.0527 C9H6N2+ 1 142.0525 1.34 + 143.0606 C9H7N2+ 1 143.0604 1.35 + 146.0214 C6H3F3N+ 1 146.0212 1.07 + 147.0554 C8H7N2O+ 1 147.0553 0.6 + 155.0607 C10H7N2+ 1 155.0604 2.2 + 158.0216 C7H3F3N+ 2 158.0212 2.5 + 158.0474 C9H6N2O+ 1 158.0475 -0.16 + 159.0551 C9H7N2O+ 1 159.0553 -1.39 + 160.0373 C7H5F3N+ 2 160.0369 2.69 + 160.0629 C9H8N2O+ 1 160.0631 -1.56 + 161.0475 C9H7NO2+ 3 161.0471 2 + 166.0653 C12H8N+ 3 166.0651 0.89 + 167.0426 C5H6F3N2O+ 1 167.0427 -0.72 + 167.0731 C12H9N+ 3 167.073 1 + 168.081 C7H9FN4+ 3 168.0806 2.47 + 171.0553 C10H7N2O+ 1 171.0553 -0.14 + 173.0324 C7H4F3N2+ 1 173.0321 1.72 + 174.0161 C7H3F3NO+ 1 174.0161 0.09 + 174.0553 C10H8NO2+ 4 174.055 1.95 + 181.076 C12H9N2+ 1 181.076 -0.39 + 182.0839 C12H10N2+ 1 182.0838 0.21 + 183.0364 C8H5F2N2O+ 1 183.0364 0.02 + 184.0562 C12H7FN+ 4 184.0557 2.82 + 186.042 C10H6N2O2+ 1 186.0424 -1.86 + 188.0581 C10H8N2O2+ 1 188.058 0.3 + 189.1027 C11H13N2O+ 2 189.1022 2.29 + 193.0764 C13H9N2+ 2 193.076 1.77 + 194.0833 C13H10N2+ 1 194.0838 -2.78 + 201.0272 C8H4F3N2O+ 1 201.027 1.05 + 201.0654 C11H9N2O2+ 1 201.0659 -2.27 + 202.0345 C11H4F2N2+ 2 202.0337 3.85 + 203.0424 C8H6F3N2O+ 2 203.0427 -1.48 + 203.0817 C11H11N2O2+ 2 203.0815 0.79 + 210.079 C13H10N2O+ 2 210.0788 1.09 + 211.0659 C13H8FN2+ 2 211.0666 -3.18 + 216.0622 C13H8F2N+ 3 216.0619 1.35 + 223.0871 C14H11N2O+ 2 223.0866 2.47 + 231.0722 C13H9F2N2+ 2 231.0728 -2.58 + 234.0528 C13H7F3N+ 2 234.0525 1.29 + 236.0673 C13H9F3N+ 2 236.0682 -3.48 + 239.0616 C14H8FN2O+ 2 239.0615 0.49 + 243.0732 C14H9F2N2+ 2 243.0728 1.46 + 248.0678 C14H9F3N+ 2 248.0682 -1.56 + 249.0635 C13H8F3N2+ 1 249.0634 0.25 + 250.0713 C13H9F3N2+ 1 250.0712 0.14 + 254.0638 C15H8F2N2+ 2 254.065 -4.71 + 259.0678 C14H9F2N2O+ 3 259.0677 0.3 + 263.0798 C14H10F3N2+ 1 263.0791 3 + 278.0673 C14H9F3N2O+ 2 278.0661 3.97 + 279.0742 C14H10F3N2O+ 1 279.074 0.96 +PK$NUM_PEAK: 68 +PK$PEAK: m/z int. rel.int. + 65.0386 174207.5 128 + 77.0386 433190.2 320 + 89.0386 90402.5 66 + 91.0541 54925.1 40 + 92.0496 335790.3 248 + 93.0575 151332 112 + 95.0492 618934.9 458 + 104.0496 115994.6 85 + 105.0335 1087938.4 805 + 105.0445 217713 161 + 115.0545 66492.2 49 + 116.0494 344576.3 255 + 117.0574 40841.8 30 + 131.0607 87976.7 65 + 132.0442 37113.5 27 + 132.0688 46678.5 34 + 133.0522 65047 48 + 140.0308 147283.4 109 + 142.0527 45857 33 + 143.0606 205694.1 152 + 146.0214 91660.3 67 + 147.0554 216439.3 160 + 155.0607 56244.7 41 + 158.0216 129178 95 + 158.0474 207994 153 + 159.0551 108491.4 80 + 160.0373 167835.5 124 + 160.0629 58371.4 43 + 161.0475 85445.9 63 + 166.0653 36028.1 26 + 167.0426 32640.1 24 + 167.0731 296473.6 219 + 168.081 183806.6 136 + 171.0553 268509.8 198 + 173.0324 51037.6 37 + 174.0161 629190.1 465 + 174.0553 42194.3 31 + 181.076 425130.4 314 + 182.0839 330904.2 244 + 183.0364 99601.4 73 + 184.0562 57293.9 42 + 186.042 427780.7 316 + 188.0581 72201.7 53 + 189.1027 73353 54 + 193.0764 95659.4 70 + 194.0833 41911.8 31 + 201.0272 792412.4 586 + 201.0654 96726.9 71 + 202.0345 97157.2 71 + 203.0424 67792.1 50 + 203.0817 30388.2 22 + 210.079 867888.8 642 + 211.0659 54029.4 39 + 216.0622 247656.7 183 + 223.0871 81164.6 60 + 231.0722 112330 83 + 234.0528 89344.1 66 + 236.0673 88827.1 65 + 239.0616 93178.6 68 + 243.0732 176908.7 130 + 248.0678 49999.8 37 + 249.0635 420717 311 + 250.0713 1349389.4 999 + 254.0638 31597.4 23 + 259.0678 920680.9 681 + 263.0798 187215.7 138 + 278.0673 48384.4 35 + 279.0742 654810.9 484 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003307.txt b/Eawag/MSBNK-Eawag-EQ10003307.txt new file mode 100644 index 00000000000..975b5cc88fd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003307.txt @@ -0,0 +1,184 @@ +ACCESSION: MSBNK-Eawag-EQ10003307 +RECORD_TITLE: BI-3257; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100033 +CH$NAME: BI-3257 +CH$NAME: 1-ethyl-3-[4-hydroxy-3-methoxy-5-(1-propylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H29F3N4O4 +CH$EXACT_MASS: 578.214090068 +CH$SMILES: CCCN1C=C(C=N1)C1=C(O)C(OC)=CC(=C1)C1C(=O)N(CC)C2=C(C=C(C=C2)C(F)(F)F)N(C2=CC=CC=C2)C1=O +CH$IUPAC: InChI=1S/C31H29F3N4O4/c1-4-13-36-18-20(17-35-36)23-14-19(15-26(42-3)28(23)39)27-29(40)37(5-2)24-12-11-21(31(32,33)34)16-25(24)38(30(27)41)22-9-7-6-8-10-22/h6-12,14-18,27,39H,4-5,13H2,1-3H3 +CH$LINK: PUBCHEM CID:53348201 +CH$LINK: INCHIKEY OWOFDBGWRLKZST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.963 min +MS$FOCUSED_ION: BASE_PEAK 579.2212 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.2214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-4920000000-6b0cb9274a6e8c8f7be6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 2 65.0386 0.2 + 75.0041 C3HF2+ 1 75.0041 0.68 + 76.0306 CH3FN3+ 2 76.0306 1.16 + 77.0386 C6H5+ 2 77.0386 -0.01 + 79.0418 C5H5N+ 2 79.0417 1.28 + 89.0385 C7H5+ 2 89.0386 -0.33 + 90.0465 C7H6+ 2 90.0464 1.41 + 91.0417 C6H5N+ 2 91.0417 0.96 + 91.0543 C7H7+ 2 91.0542 0.51 + 92.0496 CH5FN4+ 2 92.0493 2.98 + 93.0574 C6H7N+ 2 93.0573 1.39 + 95.0491 CH6FN3O+ 2 95.0489 1.88 + 101.0198 C5H3F2+ 2 101.0197 0.68 + 102.0466 C8H6+ 2 102.0464 1.75 + 103.0417 C7H5N+ 2 103.0417 0.74 + 103.054 C8H7+ 2 103.0542 -1.73 + 104.0131 C6H2NO+ 2 104.0131 -0.05 + 104.0494 C7H6N+ 2 104.0495 -0.35 + 105.0336 C7H5O+ 2 105.0335 1.46 + 105.0448 C6H5N2+ 1 105.0447 0.49 + 113.0199 C6H3F2+ 2 113.0197 1.16 + 114.0344 C8H4N+ 2 114.0338 4.95 + 115.0542 C9H7+ 2 115.0542 0.18 + 116.0494 C8H6N+ 2 116.0495 -0.57 + 118.0524 C7H6N2+ 1 118.0525 -1.42 + 124.0195 C6H3FNO+ 2 124.0193 1.34 + 126.015 C6H2F2N+ 2 126.015 0.42 + 128.05 C9H6N+ 3 128.0495 4.43 + 129.0448 C8H5N2+ 1 129.0447 0.88 + 130.0648 C4H7FN4+ 2 130.0649 -1.24 + 131.0604 C8H7N2+ 1 131.0604 0.31 + 132.0182 C6H3F3+ 1 132.0181 0.19 + 133.0257 C6H4F3+ 1 133.026 -1.75 + 133.0522 C8H7NO+ 2 133.0522 0.13 + 139.0543 C11H7+ 2 139.0542 0.64 + 140.0307 C7H4F2N+ 2 140.0306 0.44 + 140.0494 C10H6N+ 2 140.0495 -0.31 + 142.0527 C9H6N2+ 1 142.0525 0.91 + 143.0603 C9H7N2+ 1 143.0604 -0.68 + 146.0213 C6H3F3N+ 1 146.0212 0.55 + 147.0556 C8H7N2O+ 1 147.0553 1.85 + 154.0653 C11H8N+ 3 154.0651 1.19 + 158.0212 C7H3F3N+ 1 158.0212 -0.01 + 158.0477 C9H6N2O+ 1 158.0475 1.48 + 160.0371 C7H5F3N+ 1 160.0369 1.45 + 160.0628 C9H8N2O+ 1 160.0631 -2.23 + 164.0485 C7H5FN4+ 3 164.0493 -4.7 + 166.0215 C7H2F2N3+ 3 166.0211 2.3 + 167.0422 C5H6F3N2O+ 2 167.0427 -2.73 + 167.073 C12H9N+ 2 167.073 0.08 + 168.0806 C7H9FN4+ 2 168.0806 0.29 + 170.0212 C8H3F3N+ 1 170.0212 0.16 + 171.0551 C10H7N2O+ 1 171.0553 -1.39 + 173.0326 C7H4F3N2+ 1 173.0321 2.6 + 174.0161 C7H3F3NO+ 1 174.0161 -0.17 + 180.0687 C12H8N2+ 2 180.0682 2.56 + 181.076 C12H9N2+ 1 181.076 -0.22 + 182.0831 C12H10N2+ 2 182.0838 -4.14 + 183.036 C8H5F2N2O+ 2 183.0364 -2.57 + 184.0558 C12H7FN+ 3 184.0557 0.5 + 186.0426 C10H6N2O2+ 2 186.0424 1.26 + 192.0684 C13H8N2+ 2 192.0682 1.21 + 194.0839 C13H10N2+ 1 194.0838 0.21 + 201.0273 C8H4F3N2O+ 1 201.027 1.43 + 210.0798 C13H10N2O+ 2 210.0788 4.87 + 211.0671 C13H8FN2+ 2 211.0666 2.53 + 216.062 C13H8F2N+ 2 216.0619 0.22 + 235.0605 C13H8F3N+ 2 235.0603 0.58 + 249.0635 C13H8F3N2+ 1 249.0634 0.19 + 250.0707 C13H9F3N2+ 2 250.0712 -2.06 + 259.0676 C14H9F2N2O+ 2 259.0677 -0.64 +PK$NUM_PEAK: 71 +PK$PEAK: m/z int. rel.int. + 65.0386 450427.5 371 + 75.0041 38324.9 31 + 76.0306 31145.8 25 + 77.0386 829130.5 683 + 79.0418 40950.1 33 + 89.0385 408791.5 336 + 90.0465 34999.2 28 + 91.0417 61053.9 50 + 91.0543 96706.3 79 + 92.0496 221404.7 182 + 93.0574 225704.8 186 + 95.0491 974909.2 803 + 101.0198 62790.9 51 + 102.0466 51187.3 42 + 103.0417 90863.2 74 + 103.054 54875.5 45 + 104.0131 85545.2 70 + 104.0494 156281.7 128 + 105.0336 323679.4 266 + 105.0448 432440.4 356 + 113.0199 36917.4 30 + 114.0344 161692.4 133 + 115.0542 120135.6 99 + 116.0494 340100.4 280 + 118.0524 60033.8 49 + 124.0195 89630 73 + 126.015 98622 81 + 128.05 27953 23 + 129.0448 64717.5 53 + 130.0648 45484.2 37 + 131.0604 113553.1 93 + 132.0182 39193.9 32 + 133.0257 61755.1 50 + 133.0522 83421.3 68 + 139.0543 43861.2 36 + 140.0307 168744.6 139 + 140.0494 44500.5 36 + 142.0527 71307.2 58 + 143.0603 59331.4 48 + 146.0213 404081.6 333 + 147.0556 218789.8 180 + 154.0653 133289.4 109 + 158.0212 96381.2 79 + 158.0477 300299 247 + 160.0371 76118.5 62 + 160.0628 52748.1 43 + 164.0485 25142.9 20 + 166.0215 81586.5 67 + 167.0422 76247.3 62 + 167.073 390152 321 + 168.0806 166904.5 137 + 170.0212 51585.8 42 + 171.0551 124872.2 102 + 173.0326 70124.5 57 + 174.0161 473340.7 390 + 180.0687 93211.1 76 + 181.076 946907.1 780 + 182.0831 118730.8 97 + 183.036 135832.3 111 + 184.0558 125753.4 103 + 186.0426 78055.5 64 + 192.0684 104479.5 86 + 194.0839 52006.3 42 + 201.0273 60177.1 49 + 210.0798 67471 55 + 211.0671 36902.5 30 + 216.062 186245.5 153 + 235.0605 44287.9 36 + 249.0635 1211951.5 999 + 250.0707 424624.6 350 + 259.0676 64032.4 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003308.txt b/Eawag/MSBNK-Eawag-EQ10003308.txt new file mode 100644 index 00000000000..2760cd48643 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003308.txt @@ -0,0 +1,186 @@ +ACCESSION: MSBNK-Eawag-EQ10003308 +RECORD_TITLE: BI-3257; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100033 +CH$NAME: BI-3257 +CH$NAME: 1-ethyl-3-[4-hydroxy-3-methoxy-5-(1-propylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H29F3N4O4 +CH$EXACT_MASS: 578.214090068 +CH$SMILES: CCCN1C=C(C=N1)C1=C(O)C(OC)=CC(=C1)C1C(=O)N(CC)C2=C(C=C(C=C2)C(F)(F)F)N(C2=CC=CC=C2)C1=O +CH$IUPAC: InChI=1S/C31H29F3N4O4/c1-4-13-36-18-20(17-35-36)23-14-19(15-26(42-3)28(23)39)27-29(40)37(5-2)24-12-11-21(31(32,33)34)16-25(24)38(30(27)41)22-9-7-6-8-10-22/h6-12,14-18,27,39H,4-5,13H2,1-3H3 +CH$LINK: PUBCHEM CID:53348201 +CH$LINK: INCHIKEY OWOFDBGWRLKZST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.963 min +MS$FOCUSED_ION: BASE_PEAK 579.2212 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.2214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00mk-8900000000-96ce2a095619e2222c4d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0152 C5H2+ 2 62.0151 1.54 + 63.0229 C5H3+ 2 63.0229 -0.29 + 64.018 C4H2N+ 1 64.0182 -2.32 + 65.0385 C5H5+ 2 65.0386 -1.09 + 66.0464 C5H6+ 2 66.0464 0.38 + 68.9948 CF3+ 1 68.9947 2.71 + 75.004 C3HF2+ 1 75.0041 -1.56 + 75.0228 C6H3+ 2 75.0229 -1.24 + 77.0386 C6H5+ 2 77.0386 -0.21 + 78.0338 C5H4N+ 2 78.0338 -0.32 + 78.0463 CH5FN3+ 2 78.0462 1.23 + 79.0418 C5H5N+ 2 79.0417 2.43 + 83.0292 C5H4F+ 2 83.0292 1.05 + 87.0229 C7H3+ 2 87.0229 -0.16 + 88.0181 C6H2N+ 2 88.0182 -0.69 + 88.0305 C2H3FN3+ 2 88.0306 -0.53 + 89.0386 C7H5+ 2 89.0386 -0.07 + 90.034 C6H4N+ 2 90.0338 2.2 + 90.0465 C7H6+ 2 90.0464 0.82 + 91.0416 C6H5N+ 2 91.0417 -1.05 + 91.0541 C7H7+ 2 91.0542 -1 + 92.0494 CH5FN4+ 2 92.0493 1.49 + 93.0572 C6H7N+ 2 93.0573 -0.57 + 94.0414 C6H6O+ 2 94.0413 1.38 + 95.0491 CH6FN3O+ 2 95.0489 1.32 + 99.004 F3N3+ 2 99.0039 0.75 + 100.0181 C7H2N+ 2 100.0182 -0.74 + 102.0468 C8H6+ 1 102.0464 3.69 + 103.0419 C7H5N+ 2 103.0417 2.81 + 103.0542 C8H7+ 2 103.0542 -0.18 + 104.0132 C6H2NO+ 2 104.0131 1.05 + 105.0337 C7H5O+ 2 105.0335 1.68 + 105.0447 C6H5N2+ 1 105.0447 0.13 + 108.0242 CH2F2N4+ 2 108.0242 0 + 113.0198 C6H3F2+ 2 113.0197 0.62 + 114.0342 C8H4N+ 2 114.0338 3.54 + 115.0418 C8H5N+ 2 115.0417 1.47 + 115.0542 C9H7+ 2 115.0542 -0.35 + 116.0494 C8H6N+ 2 116.0495 -0.7 + 117.0573 C3H6FN4+ 2 117.0571 1.8 + 119.0104 C5H2F3+ 1 119.0103 0.72 + 124.0195 C6H3FNO+ 2 124.0193 1.22 + 128.0497 C9H6N+ 2 128.0495 1.45 + 129.0446 C8H5N2+ 1 129.0447 -0.65 + 130.065 C4H7FN4+ 2 130.0649 0.41 + 131.0603 C8H7N2+ 1 131.0604 -0.51 + 132.0182 C6H3F3+ 1 132.0181 0.77 + 132.0442 C3H5FN4O+ 2 132.0442 -0.21 + 133.0263 C6H4F3+ 1 133.026 2.73 + 139.0543 C11H7+ 2 139.0542 0.53 + 140.0497 C10H6N+ 2 140.0495 1.32 + 141.0261 C6H3F2N2+ 1 141.0259 1.66 + 142.0525 C9H6N2+ 1 142.0525 -0.48 + 145.0257 C7H4F3+ 1 145.026 -1.8 + 146.0213 C6H3F3N+ 1 146.0212 0.55 + 147.0552 C8H7N2O+ 1 147.0553 -0.85 + 153.0575 C11H7N+ 3 153.0573 1.38 + 154.0654 C11H8N+ 3 154.0651 1.98 + 155.0607 C10H7N2+ 1 155.0604 2.29 + 164.0496 C7H5FN4+ 3 164.0493 2.27 + 166.0657 C12H8N+ 4 166.0651 3.37 + 167.0732 C12H9N+ 3 167.073 1.45 + 171.0557 C10H7N2O+ 2 171.0553 2.35 + 174.016 C7H3F3NO+ 1 174.0161 -0.96 + 180.0676 C12H8N2+ 1 180.0682 -3.37 + 181.0761 C12H9N2+ 1 181.076 0.2 + 183.0361 C8H5F2N2O+ 2 183.0364 -1.9 + 184.0556 C12H7FN+ 2 184.0557 -0.33 + 192.0677 C13H8N2+ 1 192.0682 -2.6 + 199.0666 C12H8FN2+ 1 199.0666 0.16 + 228.0485 C13H6F2N2+ 2 228.0494 -3.59 + 249.0637 C13H8F3N2+ 1 249.0634 1.1 +PK$NUM_PEAK: 72 +PK$PEAK: m/z int. rel.int. + 62.0152 35618.8 40 + 63.0229 263610.6 297 + 64.018 38207 43 + 65.0385 524694.4 592 + 66.0464 188590.4 212 + 68.9948 37634.7 42 + 75.004 279288.2 315 + 75.0228 86628 97 + 77.0386 828438.1 935 + 78.0338 98782.8 111 + 78.0463 88267.4 99 + 79.0418 59172.9 66 + 83.0292 63845.6 72 + 87.0229 46760.6 52 + 88.0181 117614.6 132 + 88.0305 35650.9 40 + 89.0386 618374.7 698 + 90.034 57707.5 65 + 90.0465 49872.3 56 + 91.0416 78356.6 88 + 91.0541 112359.6 126 + 92.0494 172336.9 194 + 93.0572 152230.7 171 + 94.0414 54089.1 61 + 95.0491 884901.9 999 + 99.004 36407.4 41 + 100.0181 73869.5 83 + 102.0468 54774.6 61 + 103.0419 133275.4 150 + 103.0542 39276.7 44 + 104.0132 127948.8 144 + 105.0337 104381.4 117 + 105.0447 441726.4 498 + 108.0242 54668.5 61 + 113.0198 49184.3 55 + 114.0342 169118.1 190 + 115.0418 63971.6 72 + 115.0542 119372 134 + 116.0494 144428.8 163 + 117.0573 72753.1 82 + 119.0104 220269 248 + 124.0195 98877.6 111 + 128.0497 67798.1 76 + 129.0446 130082.2 146 + 130.065 38997.6 44 + 131.0603 89185.1 100 + 132.0182 76701.8 86 + 132.0442 70447.4 79 + 133.0263 26349.2 29 + 139.0543 154290.5 174 + 140.0497 95876.9 108 + 141.0261 78962.9 89 + 142.0525 41365.3 46 + 145.0257 86952.4 98 + 146.0213 235354.9 265 + 147.0552 43200.9 48 + 153.0575 64736.2 73 + 154.0654 181853.6 205 + 155.0607 64716.7 73 + 164.0496 80681.6 91 + 166.0657 219072.3 247 + 167.0732 244752.8 276 + 171.0557 26928.7 30 + 174.016 62940.2 71 + 180.0676 227387.6 256 + 181.0761 647464.9 730 + 183.0361 33171.1 37 + 184.0556 78225.5 88 + 192.0677 31173.8 35 + 199.0666 51646.1 58 + 228.0485 37657.1 42 + 249.0637 496736.6 560 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003309.txt b/Eawag/MSBNK-Eawag-EQ10003309.txt new file mode 100644 index 00000000000..8167fb2d357 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003309.txt @@ -0,0 +1,158 @@ +ACCESSION: MSBNK-Eawag-EQ10003309 +RECORD_TITLE: BI-3257; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100033 +CH$NAME: BI-3257 +CH$NAME: 1-ethyl-3-[4-hydroxy-3-methoxy-5-(1-propylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H29F3N4O4 +CH$EXACT_MASS: 578.214090068 +CH$SMILES: CCCN1C=C(C=N1)C1=C(O)C(OC)=CC(=C1)C1C(=O)N(CC)C2=C(C=C(C=C2)C(F)(F)F)N(C2=CC=CC=C2)C1=O +CH$IUPAC: InChI=1S/C31H29F3N4O4/c1-4-13-36-18-20(17-35-36)23-14-19(15-26(42-3)28(23)39)27-29(40)37(5-2)24-12-11-21(31(32,33)34)16-25(24)38(30(27)41)22-9-7-6-8-10-22/h6-12,14-18,27,39H,4-5,13H2,1-3H3 +CH$LINK: PUBCHEM CID:53348201 +CH$LINK: INCHIKEY OWOFDBGWRLKZST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-612 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.963 min +MS$FOCUSED_ION: BASE_PEAK 579.2212 +MS$FOCUSED_ION: PRECURSOR_M/Z 579.2214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02ds-9400000000-c98d777d03742678877a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0152 C5H2+ 2 62.0151 0.93 + 63.0229 C5H3+ 2 63.0229 -0.47 + 64.0183 C4H2N+ 1 64.0182 1.73 + 65.0386 C5H5+ 2 65.0386 0.32 + 66.0464 C5H6+ 2 66.0464 -0.66 + 68.9947 CF3+ 1 68.9947 0.28 + 75.0041 C3HF2+ 1 75.0041 0.07 + 75.0229 C6H3+ 2 75.0229 -0.43 + 76.0306 CH3FN3+ 2 76.0306 1.16 + 77.0385 C6H5+ 2 77.0386 -0.41 + 78.0339 C5H4N+ 2 78.0338 0.56 + 78.0462 CH5FN3+ 2 78.0462 0.35 + 79.0417 C5H5N+ 2 79.0417 0.21 + 83.0292 C5H4F+ 2 83.0292 -0.05 + 87.0231 C7H3+ 2 87.0229 1.51 + 88.0184 C6H2N+ 1 88.0182 3.04 + 88.0306 C2H3FN3+ 2 88.0306 0.6 + 89.0385 C7H5+ 2 89.0386 -0.67 + 90.0337 C6H4N+ 2 90.0338 -0.85 + 90.0463 C7H6+ 2 90.0464 -0.96 + 91.0542 C7H7+ 2 91.0542 -0.58 + 92.0496 CH5FN4+ 2 92.0493 2.98 + 93.0573 C6H7N+ 2 93.0573 0.41 + 94.0415 C6H6O+ 2 94.0413 1.95 + 95.0491 CH6FN3O+ 2 95.0489 2.04 + 99.004 F3N3+ 2 99.0039 0.9 + 100.0182 C7H2N+ 2 100.0182 0.25 + 101.0199 C5H3F2+ 2 101.0197 1.74 + 102.0466 C8H6+ 2 102.0464 1.52 + 103.0417 C7H5N+ 2 103.0417 0.59 + 104.0132 C6H2NO+ 2 104.0131 1.27 + 104.0494 C7H6N+ 2 104.0495 -0.79 + 105.0335 C7H5O+ 2 105.0335 0.3 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 113.0199 C6H3F2+ 2 113.0197 1.43 + 113.0391 CH5F2N3O+ 2 113.0395 -3.59 + 114.0342 C8H4N+ 2 114.0338 3.27 + 115.0419 C8H5N+ 2 115.0417 2.53 + 115.0542 C9H7+ 2 115.0542 -0.55 + 116.0496 C8H6N+ 2 116.0495 1.14 + 117.0571 C3H6FN4+ 2 117.0571 0.3 + 119.0105 C5H2F3+ 1 119.0103 1.87 + 126.0151 C6H2F2N+ 2 126.015 1.2 + 128.0496 C9H6N+ 2 128.0495 1.21 + 129.045 C8H5N2+ 1 129.0447 2.42 + 140.0307 C7H4F2N+ 2 140.0306 0.66 + 140.0496 C10H6N+ 2 140.0495 0.88 + 141.0256 C6H3F2N2+ 1 141.0259 -2.24 + 145.0259 C7H4F3+ 1 145.026 -0.33 + 153.0575 C11H7N+ 3 153.0573 1.48 + 154.0652 C11H8N+ 2 154.0651 0.39 + 155.0605 C10H7N2+ 1 155.0604 1.11 + 164.0496 C7H5FN4+ 3 164.0493 2.09 + 166.0652 C12H8N+ 2 166.0651 0.16 + 180.068 C12H8N2+ 1 180.0682 -1.25 + 181.076 C12H9N2+ 1 181.076 -0.22 + 228.0495 C13H6F2N2+ 2 228.0494 0.62 + 249.0639 C13H8F3N2+ 1 249.0634 1.84 +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. + 62.0152 98898.2 144 + 63.0229 637752.9 934 + 64.0183 76859.1 112 + 65.0386 464230.5 680 + 66.0464 161538.3 236 + 68.9947 157016.5 230 + 75.0041 473223.4 693 + 75.0229 208844.4 306 + 76.0306 144775.7 212 + 77.0385 542032.9 794 + 78.0339 148229.5 217 + 78.0462 106180.5 155 + 79.0417 51335.8 75 + 83.0292 76797 112 + 87.0231 65090.7 95 + 88.0184 147548.7 216 + 88.0306 48925.1 71 + 89.0385 681495.2 999 + 90.0337 66857.6 98 + 90.0463 40458.9 59 + 91.0542 103963.9 152 + 92.0496 44608.8 65 + 93.0573 62972.4 92 + 94.0415 29296 42 + 95.0491 662882.4 971 + 99.004 54004.7 79 + 100.0182 110216.8 161 + 101.0199 81687.6 119 + 102.0466 64754.3 94 + 103.0417 55102.1 80 + 104.0132 44506.2 65 + 104.0494 185253.7 271 + 105.0335 62711.8 91 + 105.0448 277980.4 407 + 113.0199 33315.3 48 + 113.0391 82541.5 120 + 114.0342 145803.8 213 + 115.0419 51604.2 75 + 115.0542 126316 185 + 116.0496 71725 105 + 117.0571 50433.4 73 + 119.0105 129284.2 189 + 126.0151 100434.8 147 + 128.0496 78816.3 115 + 129.045 71384 104 + 140.0307 34168.5 50 + 140.0496 151399.7 221 + 141.0256 40707.6 59 + 145.0259 100051.1 146 + 153.0575 83521.7 122 + 154.0652 103927.7 152 + 155.0605 54426.7 79 + 164.0496 84716.1 124 + 166.0652 153762.1 225 + 180.068 91924.1 134 + 181.076 131158.9 192 + 228.0495 30872.3 45 + 249.0639 52086.1 76 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003351.txt b/Eawag/MSBNK-Eawag-EQ10003351.txt new file mode 100644 index 00000000000..92e36f6dfbe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003351.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10003351 +RECORD_TITLE: BI-3257; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100033 +CH$NAME: BI-3257 +CH$NAME: 1-ethyl-3-[4-hydroxy-3-methoxy-5-(1-propylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H29F3N4O4 +CH$EXACT_MASS: 578.214090068 +CH$SMILES: CCCN1C=C(C=N1)C1=C(O)C(OC)=CC(=C1)C1C(=O)N(CC)C2=C(C=C(C=C2)C(F)(F)F)N(C2=CC=CC=C2)C1=O +CH$IUPAC: InChI=1S/C31H29F3N4O4/c1-4-13-36-18-20(17-35-36)23-14-19(15-26(42-3)28(23)39)27-29(40)37(5-2)24-12-11-21(31(32,33)34)16-25(24)38(30(27)41)22-9-7-6-8-10-22/h6-12,14-18,27,39H,4-5,13H2,1-3H3 +CH$LINK: PUBCHEM CID:53348201 +CH$LINK: INCHIKEY OWOFDBGWRLKZST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-610 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.975 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 577.2068 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0030190000-e241094cca8cc819ea36 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 256.0857 C14H12N2O3- 2 256.0853 1.44 + 271.1087 C15H15N2O3- 2 271.1088 -0.35 + 459.173 C30H23N2O3- 3 459.1714 3.52 + 506.1699 C28H23F3N3O3- 4 506.1697 0.47 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 256.0857 23665.1 38 + 271.1087 248221.7 403 + 459.173 79968 129 + 506.1699 614822.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003352.txt b/Eawag/MSBNK-Eawag-EQ10003352.txt new file mode 100644 index 00000000000..a79137c0ca6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003352.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10003352 +RECORD_TITLE: BI-3257; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100033 +CH$NAME: BI-3257 +CH$NAME: 1-ethyl-3-[4-hydroxy-3-methoxy-5-(1-propylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H29F3N4O4 +CH$EXACT_MASS: 578.214090068 +CH$SMILES: CCCN1C=C(C=N1)C1=C(O)C(OC)=CC(=C1)C1C(=O)N(CC)C2=C(C=C(C=C2)C(F)(F)F)N(C2=CC=CC=C2)C1=O +CH$IUPAC: InChI=1S/C31H29F3N4O4/c1-4-13-36-18-20(17-35-36)23-14-19(15-26(42-3)28(23)39)27-29(40)37(5-2)24-12-11-21(31(32,33)34)16-25(24)38(30(27)41)22-9-7-6-8-10-22/h6-12,14-18,27,39H,4-5,13H2,1-3H3 +CH$LINK: PUBCHEM CID:53348201 +CH$LINK: INCHIKEY OWOFDBGWRLKZST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-610 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.975 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 577.2068 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0090450000-c416ae41afb424dbb081 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 227.0467 C12H7N2O3- 2 227.0462 2.15 + 256.0853 C14H12N2O3- 2 256.0853 -0.23 + 257.0886 C15H11F2N2- 2 257.0896 -3.65 + 271.1088 C15H15N2O3- 2 271.1088 -0.01 + 444.1504 C26H21FN2O4- 2 444.1491 2.92 + 459.1695 C30H23N2O3- 3 459.1714 -4.25 + 491.1459 C27H20F3N3O3- 3 491.1462 -0.63 + 492.1502 C30H21FN2O4- 1 492.1491 2.37 + 506.1699 C28H23F3N3O3- 4 506.1697 0.41 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 227.0467 36367.6 105 + 256.0853 344452.7 999 + 257.0886 19895.5 57 + 271.1088 67806.9 196 + 444.1504 17765.8 51 + 459.1695 41014.3 118 + 491.1459 169652.8 492 + 492.1502 14740.2 42 + 506.1699 285065.2 826 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003353.txt b/Eawag/MSBNK-Eawag-EQ10003353.txt new file mode 100644 index 00000000000..b41350dded8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003353.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10003353 +RECORD_TITLE: BI-3257; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100033 +CH$NAME: BI-3257 +CH$NAME: 1-ethyl-3-[4-hydroxy-3-methoxy-5-(1-propylpyrazol-4-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H29F3N4O4 +CH$EXACT_MASS: 578.214090068 +CH$SMILES: CCCN1C=C(C=N1)C1=C(O)C(OC)=CC(=C1)C1C(=O)N(CC)C2=C(C=C(C=C2)C(F)(F)F)N(C2=CC=CC=C2)C1=O +CH$IUPAC: InChI=1S/C31H29F3N4O4/c1-4-13-36-18-20(17-35-36)23-14-19(15-26(42-3)28(23)39)27-29(40)37(5-2)24-12-11-21(31(32,33)34)16-25(24)38(30(27)41)22-9-7-6-8-10-22/h6-12,14-18,27,39H,4-5,13H2,1-3H3 +CH$LINK: PUBCHEM CID:53348201 +CH$LINK: INCHIKEY OWOFDBGWRLKZST-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-610 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.975 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 577.2068 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-054o-0090400000-86bf4d76d2106edaba11 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 213.0297 C11H5N2O3- 1 213.0306 -4.17 + 214.0383 C11H6N2O3- 1 214.0384 -0.64 + 227.0461 C12H7N2O3- 1 227.0462 -0.47 + 228.0505 C13H6F2N2- 2 228.0505 0.01 + 255.0784 C14H11N2O3- 2 255.0775 3.35 + 256.0852 C14H12N2O3- 2 256.0853 -0.47 + 257.0894 C15H11F2N2- 1 257.0896 -0.69 + 444.1501 C26H21FN2O4- 3 444.1491 2.38 + 491.1461 C27H20F3N3O3- 3 491.1462 -0.32 + 492.1499 C30H21FN2O4- 1 492.1491 1.75 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 213.0297 36248.6 123 + 214.0383 64402.8 218 + 227.0461 294039.7 999 + 228.0505 18346.4 62 + 255.0784 7678.8 26 + 256.0852 243871.6 828 + 257.0894 10359.3 35 + 444.1501 35186.7 119 + 491.1461 267468.2 908 + 492.1499 27772.7 94 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003601.txt b/Eawag/MSBNK-Eawag-EQ10003601.txt new file mode 100644 index 00000000000..b3d03963ed5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003601.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10003601 +RECORD_TITLE: BI-1580; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100036 +CH$NAME: BI-1580 +CH$NAME: 5-ethyl-8,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N3O +CH$EXACT_MASS: 267.137162164 +CH$SMILES: CCN1C2=C(N=CC=C2)N(C)C2=C(C=C(C)C=C2)C1=O +CH$IUPAC: InChI=1S/C16H17N3O/c1-4-19-14-6-5-9-17-15(14)18(3)13-8-7-11(2)10-12(13)16(19)20/h5-10H,4H2,1-3H3 +CH$LINK: PUBCHEM CID:171350596 +CH$LINK: INCHIKEY LMJIDEOCWXGUHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.432 min +MS$FOCUSED_ION: BASE_PEAK 268.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1444 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-65206c06b5b00fc4f0c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 253.12 C15H15N3O+ 1 253.121 -3.96 + 268.1443 C16H18N3O+ 1 268.1444 -0.62 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 253.12 10143984 5 + 268.1443 1700771328 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003602.txt b/Eawag/MSBNK-Eawag-EQ10003602.txt new file mode 100644 index 00000000000..347a852acdf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003602.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10003602 +RECORD_TITLE: BI-1580; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100036 +CH$NAME: BI-1580 +CH$NAME: 5-ethyl-8,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N3O +CH$EXACT_MASS: 267.137162164 +CH$SMILES: CCN1C2=C(N=CC=C2)N(C)C2=C(C=C(C)C=C2)C1=O +CH$IUPAC: InChI=1S/C16H17N3O/c1-4-19-14-6-5-9-17-15(14)18(3)13-8-7-11(2)10-12(13)16(19)20/h5-10H,4H2,1-3H3 +CH$LINK: PUBCHEM CID:171350596 +CH$LINK: INCHIKEY LMJIDEOCWXGUHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.432 min +MS$FOCUSED_ION: BASE_PEAK 268.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1444 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-44b735ad3947d2043f45 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 211.0867 C13H11N2O+ 1 211.0866 0.3 + 238.097 C14H12N3O+ 1 238.0975 -1.85 + 239.1047 C14H13N3O+ 1 239.1053 -2.65 + 240.1131 C14H14N3O+ 1 240.1131 -0.15 + 252.1128 C15H14N3O+ 1 252.1131 -1.51 + 253.121 C15H15N3O+ 1 253.121 0.02 + 268.1444 C16H18N3O+ 1 268.1444 -0.28 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 211.0867 7102524.5 6 + 238.097 35411424 31 + 239.1047 5949738.5 5 + 240.1131 4650441.5 4 + 252.1128 5659924 4 + 253.121 298759648 263 + 268.1444 1131045760 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003603.txt b/Eawag/MSBNK-Eawag-EQ10003603.txt new file mode 100644 index 00000000000..0ba861dc84c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003603.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10003603 +RECORD_TITLE: BI-1580; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100036 +CH$NAME: BI-1580 +CH$NAME: 5-ethyl-8,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N3O +CH$EXACT_MASS: 267.137162164 +CH$SMILES: CCN1C2=C(N=CC=C2)N(C)C2=C(C=C(C)C=C2)C1=O +CH$IUPAC: InChI=1S/C16H17N3O/c1-4-19-14-6-5-9-17-15(14)18(3)13-8-7-11(2)10-12(13)16(19)20/h5-10H,4H2,1-3H3 +CH$LINK: PUBCHEM CID:171350596 +CH$LINK: INCHIKEY LMJIDEOCWXGUHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.432 min +MS$FOCUSED_ION: BASE_PEAK 268.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1444 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udr-0090000000-2ed7ecaf82d9f15eb1ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 210.0791 C13H10N2O+ 1 210.0788 1.74 + 210.1025 C13H12N3+ 1 210.1026 -0.39 + 211.0865 C13H11N2O+ 1 211.0866 -0.42 + 211.1116 C15H15O+ 1 211.1117 -0.59 + 213.1026 C13H13N2O+ 1 213.1022 1.61 + 225.089 C13H11N3O+ 1 225.0897 -3.14 + 227.1182 C14H15N2O+ 1 227.1179 1.4 + 236.0934 C15H12N2O+ 1 236.0944 -4.1 + 238.0975 C14H12N3O+ 1 238.0975 -0.12 + 239.1049 C14H13N3O+ 1 239.1053 -1.83 + 240.113 C14H14N3O+ 1 240.1131 -0.41 + 252.1134 C15H14N3O+ 1 252.1131 1.21 + 253.1209 C15H15N3O+ 1 253.121 -0.28 + 268.1445 C16H18N3O+ 1 268.1444 0.18 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 210.0791 32728194 67 + 210.1025 5899517 12 + 211.0865 81114496 166 + 211.1116 4248182.5 8 + 213.1026 3748435.2 7 + 225.089 35678868 73 + 227.1182 6933577.5 14 + 236.0934 4735306 9 + 238.0975 348996160 715 + 239.1049 17031826 34 + 240.113 27945126 57 + 252.1134 34999468 71 + 253.1209 487599776 999 + 268.1445 238812896 489 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003604.txt b/Eawag/MSBNK-Eawag-EQ10003604.txt new file mode 100644 index 00000000000..cfc5ca14aad --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003604.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10003604 +RECORD_TITLE: BI-1580; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100036 +CH$NAME: BI-1580 +CH$NAME: 5-ethyl-8,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N3O +CH$EXACT_MASS: 267.137162164 +CH$SMILES: CCN1C2=C(N=CC=C2)N(C)C2=C(C=C(C)C=C2)C1=O +CH$IUPAC: InChI=1S/C16H17N3O/c1-4-19-14-6-5-9-17-15(14)18(3)13-8-7-11(2)10-12(13)16(19)20/h5-10H,4H2,1-3H3 +CH$LINK: PUBCHEM CID:171350596 +CH$LINK: INCHIKEY LMJIDEOCWXGUHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.432 min +MS$FOCUSED_ION: BASE_PEAK 268.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1444 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0090000000-5b1d1e4f5e9e6279e16b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.58 + 120.0559 C6H6N3+ 1 120.0556 1.9 + 183.0917 C12H11N2+ 1 183.0917 -0.03 + 195.0913 C13H11N2+ 1 195.0917 -2.04 + 210.0787 C13H10N2O+ 1 210.0788 -0.29 + 210.1029 C13H12N3+ 2 210.1026 1.5 + 211.0866 C13H11N2O+ 1 211.0866 -0.06 + 211.1118 C15H15O+ 1 211.1117 0.28 + 213.1028 C13H13N2O+ 1 213.1022 2.62 + 225.0895 C13H11N3O+ 1 225.0897 -0.56 + 235.0865 C15H11N2O+ 1 235.0866 -0.24 + 236.0935 C15H12N2O+ 1 236.0944 -3.91 + 237.1013 C15H13N2O+ 1 237.1022 -3.94 + 238.0975 C14H12N3O+ 1 238.0975 0.01 + 239.1059 C14H13N3O+ 1 239.1053 2.58 + 240.1134 C14H14N3O+ 1 240.1131 0.93 + 252.113 C15H14N3O+ 1 252.1131 -0.36 + 253.1211 C15H15N3O+ 1 253.121 0.38 + 268.1445 C16H18N3O+ 1 268.1444 0.18 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 91.0542 6436848 11 + 120.0559 3467338 5 + 183.0917 10055706 17 + 195.0913 8486759 14 + 210.0787 79114008 135 + 210.1029 42006028 71 + 211.0866 111757560 191 + 211.1118 5954974.5 10 + 213.1028 4003700 6 + 225.0895 64565564 110 + 235.0865 8402266 14 + 236.0935 3141004.2 5 + 237.1013 4917347 8 + 238.0975 583787904 999 + 239.1059 9996535 17 + 240.1134 20802332 35 + 252.113 60476568 103 + 253.1211 125248968 214 + 268.1445 17357824 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003605.txt b/Eawag/MSBNK-Eawag-EQ10003605.txt new file mode 100644 index 00000000000..3486e37ff97 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003605.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10003605 +RECORD_TITLE: BI-1580; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100036 +CH$NAME: BI-1580 +CH$NAME: 5-ethyl-8,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N3O +CH$EXACT_MASS: 267.137162164 +CH$SMILES: CCN1C2=C(N=CC=C2)N(C)C2=C(C=C(C)C=C2)C1=O +CH$IUPAC: InChI=1S/C16H17N3O/c1-4-19-14-6-5-9-17-15(14)18(3)13-8-7-11(2)10-12(13)16(19)20/h5-10H,4H2,1-3H3 +CH$LINK: PUBCHEM CID:171350596 +CH$LINK: INCHIKEY LMJIDEOCWXGUHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.432 min +MS$FOCUSED_ION: BASE_PEAK 268.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1444 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01p9-0090000000-454f315306fe708923eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0336 C5H4N+ 1 78.0338 -3.15 + 91.0543 C7H7+ 1 91.0542 1.18 + 94.0523 C5H6N2+ 1 94.0525 -2.87 + 105.0699 C8H9+ 1 105.0699 0.22 + 119.0495 C8H7O+ 1 119.0491 3.12 + 120.0553 C6H6N3+ 1 120.0556 -2.3 + 148.0502 C7H6N3O+ 1 148.0505 -2.05 + 149.0582 C7H7N3O+ 1 149.0584 -0.79 + 181.0763 C12H9N2+ 1 181.076 1.55 + 182.0838 C12H10N2+ 1 182.0838 -0.21 + 183.0924 C12H11N2+ 1 183.0917 3.72 + 195.092 C13H11N2+ 1 195.0917 1.55 + 209.071 C13H9N2O+ 1 209.0709 0.21 + 210.0784 C13H10N2O+ 1 210.0788 -1.67 + 210.1027 C13H12N3+ 1 210.1026 0.7 + 211.0866 C13H11N2O+ 1 211.0866 0.01 + 220.087 C14H10N3+ 1 220.0869 0.29 + 225.0891 C13H11N3O+ 1 225.0897 -2.53 + 235.087 C15H11N2O+ 1 235.0866 1.77 + 238.0974 C14H12N3O+ 1 238.0975 -0.5 + 240.113 C14H14N3O+ 1 240.1131 -0.53 + 252.1131 C15H14N3O+ 1 252.1131 -0.12 + 253.1204 C15H15N3O+ 1 253.121 -2.33 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 78.0336 6819769 15 + 91.0543 13786174 32 + 94.0523 6851007 15 + 105.0699 4797638.5 11 + 119.0495 3199042 7 + 120.0553 7258101 16 + 148.0502 2604151.8 6 + 149.0582 4736210 11 + 181.0763 17042034 39 + 182.0838 12020738 27 + 183.0924 21278148 49 + 195.092 22280182 51 + 209.071 23306582 54 + 210.0784 91114032 212 + 210.1027 118216344 275 + 211.0866 125459360 292 + 220.087 8076509.5 18 + 225.0891 41403156 96 + 235.087 18946300 44 + 238.0974 428994112 999 + 240.113 5579508 12 + 252.1131 50399492 117 + 253.1204 17397290 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003606.txt b/Eawag/MSBNK-Eawag-EQ10003606.txt new file mode 100644 index 00000000000..d6887192dba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003606.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10003606 +RECORD_TITLE: BI-1580; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100036 +CH$NAME: BI-1580 +CH$NAME: 5-ethyl-8,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N3O +CH$EXACT_MASS: 267.137162164 +CH$SMILES: CCN1C2=C(N=CC=C2)N(C)C2=C(C=C(C)C=C2)C1=O +CH$IUPAC: InChI=1S/C16H17N3O/c1-4-19-14-6-5-9-17-15(14)18(3)13-8-7-11(2)10-12(13)16(19)20/h5-10H,4H2,1-3H3 +CH$LINK: PUBCHEM CID:171350596 +CH$LINK: INCHIKEY LMJIDEOCWXGUHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.432 min +MS$FOCUSED_ION: BASE_PEAK 268.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1444 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0190000000-8e8e665044f2f367e634 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 1.61 + 67.0416 C4H5N+ 1 67.0417 -0.89 + 78.0338 C5H4N+ 1 78.0338 -0.12 + 91.0543 C7H7+ 1 91.0542 0.67 + 93.0448 C5H5N2+ 1 93.0447 0.69 + 94.0526 C5H6N2+ 1 94.0525 0.86 + 105.0701 C8H9+ 1 105.0699 2.54 + 119.0489 C8H7O+ 1 119.0491 -2.33 + 120.0557 C6H6N3+ 1 120.0556 0.75 + 120.0807 C8H10N+ 1 120.0808 -0.38 + 168.0678 C11H8N2+ 1 168.0682 -2.61 + 181.0761 C12H9N2+ 1 181.076 0.28 + 182.0841 C12H10N2+ 1 182.0838 1.39 + 183.0913 C12H11N2+ 1 183.0917 -2.19 + 196.0632 C12H8N2O+ 1 196.0631 0.59 + 196.0868 C12H10N3+ 1 196.0869 -0.53 + 209.0713 C13H9N2O+ 1 209.0709 1.59 + 210.0787 C13H10N2O+ 1 210.0788 -0.36 + 210.1029 C13H12N3+ 2 210.1026 1.72 + 211.0865 C13H11N2O+ 1 211.0866 -0.56 + 220.0872 C14H10N3+ 2 220.0869 1.33 + 224.0815 C13H10N3O+ 1 224.0818 -1.53 + 225.09 C13H11N3O+ 1 225.0897 1.33 + 235.0867 C15H11N2O+ 1 235.0866 0.28 + 238.0975 C14H12N3O+ 1 238.0975 -0.05 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 65.0387 3672638.5 20 + 67.0416 8562605 47 + 78.0338 25200596 139 + 91.0543 30836662 170 + 93.0448 10418194 57 + 94.0526 8585932 47 + 105.0701 4022328.2 22 + 119.0489 5956017.5 33 + 120.0557 20428516 113 + 120.0807 4449454.5 24 + 168.0678 3385051 18 + 181.0761 63738624 353 + 182.0841 18011494 99 + 183.0913 28755280 159 + 196.0632 10903341 60 + 196.0868 13123196 72 + 209.0713 58490732 324 + 210.0787 87825936 486 + 210.1029 180189616 999 + 211.0865 141738736 785 + 220.0872 16494706 91 + 224.0815 117408784 650 + 225.09 11318577 62 + 235.0867 23779406 131 + 238.0975 160918880 892 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003607.txt b/Eawag/MSBNK-Eawag-EQ10003607.txt new file mode 100644 index 00000000000..961c66d5167 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003607.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-Eawag-EQ10003607 +RECORD_TITLE: BI-1580; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100036 +CH$NAME: BI-1580 +CH$NAME: 5-ethyl-8,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N3O +CH$EXACT_MASS: 267.137162164 +CH$SMILES: CCN1C2=C(N=CC=C2)N(C)C2=C(C=C(C)C=C2)C1=O +CH$IUPAC: InChI=1S/C16H17N3O/c1-4-19-14-6-5-9-17-15(14)18(3)13-8-7-11(2)10-12(13)16(19)20/h5-10H,4H2,1-3H3 +CH$LINK: PUBCHEM CID:171350596 +CH$LINK: INCHIKEY LMJIDEOCWXGUHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.432 min +MS$FOCUSED_ION: BASE_PEAK 268.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1444 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02am-5940000000-dc9d210f2efdb7e32706 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.13 + 65.0386 C5H5+ 1 65.0386 0.44 + 66.0338 C4H4N+ 1 66.0338 -0.27 + 67.0416 C4H5N+ 1 67.0417 -0.55 + 78.0338 C5H4N+ 1 78.0338 0.07 + 79.0418 C5H5N+ 1 79.0417 1.76 + 79.0542 C6H7+ 1 79.0542 -0.11 + 91.0542 C7H7+ 1 91.0542 0.09 + 93.0447 C5H5N2+ 1 93.0447 -0.3 + 94.0524 C5H6N2+ 1 94.0525 -1.57 + 96.0443 C5H6NO+ 1 96.0444 -0.81 + 106.0652 C7H8N+ 1 106.0651 1.05 + 107.073 C7H9N+ 1 107.073 0.84 + 119.0496 C8H7O+ 1 119.0491 3.76 + 120.0558 C6H6N3+ 1 120.0556 1.58 + 120.0809 C8H10N+ 1 120.0808 1.21 + 154.0649 C11H8N+ 1 154.0651 -1.79 + 155.0604 C10H7N2+ 1 155.0604 0.33 + 168.0678 C11H8N2+ 1 168.0682 -2.15 + 169.0761 C11H9N2+ 1 169.076 0.67 + 179.0606 C12H7N2+ 1 179.0604 1.11 + 181.0762 C12H9N2+ 1 181.076 0.96 + 182.0847 C12H10N2+ 1 182.0838 4.4 + 183.0915 C12H11N2+ 1 183.0917 -0.86 + 192.0684 C13H8N2+ 1 192.0682 0.81 + 195.0921 C13H11N2+ 1 195.0917 2.18 + 196.0631 C12H8N2O+ 1 196.0631 -0.03 + 196.087 C12H10N3+ 1 196.0869 0.41 + 208.0868 C13H10N3+ 1 208.0869 -0.49 + 210.0788 C13H10N2O+ 1 210.0788 0 + 210.1031 C13H12N3+ 2 210.1026 2.37 + 211.0866 C13H11N2O+ 1 211.0866 0.23 + 219.08 C14H9N3+ 2 219.0791 4.25 + 222.0666 C13H8N3O+ 1 222.0662 1.87 + 224.0818 C13H10N3O+ 1 224.0818 -0.1 + 235.0876 C15H11N2O+ 1 235.0866 4.37 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 51.0229 6368671.5 64 + 65.0386 30068490 305 + 66.0338 3467157.8 35 + 67.0416 24013770 243 + 78.0338 42069560 427 + 79.0418 3517086.8 35 + 79.0542 3771469.2 38 + 91.0542 63485932 644 + 93.0447 26989416 274 + 94.0524 10727852 108 + 96.0443 7530813.5 76 + 106.0652 7318120.5 74 + 107.073 9960647 101 + 119.0496 4100869.2 41 + 120.0558 23148472 235 + 120.0809 5003565 50 + 154.0649 8017729.5 81 + 155.0604 7509898.5 76 + 168.0678 34356176 348 + 169.0761 23660510 240 + 179.0606 3384600.8 34 + 181.0762 98385648 999 + 182.0847 11901042 120 + 183.0915 20412894 207 + 192.0684 7540003 76 + 195.0921 13058651 132 + 196.0631 28978634 294 + 196.087 28283148 287 + 208.0868 5456530 55 + 210.0788 26033446 264 + 210.1031 41348124 419 + 211.0866 28933060 293 + 219.08 7463587.5 75 + 222.0666 4336184 44 + 224.0818 33322766 338 + 235.0876 5466633 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003608.txt b/Eawag/MSBNK-Eawag-EQ10003608.txt new file mode 100644 index 00000000000..5b15a4314ce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003608.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-Eawag-EQ10003608 +RECORD_TITLE: BI-1580; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100036 +CH$NAME: BI-1580 +CH$NAME: 5-ethyl-8,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N3O +CH$EXACT_MASS: 267.137162164 +CH$SMILES: CCN1C2=C(N=CC=C2)N(C)C2=C(C=C(C)C=C2)C1=O +CH$IUPAC: InChI=1S/C16H17N3O/c1-4-19-14-6-5-9-17-15(14)18(3)13-8-7-11(2)10-12(13)16(19)20/h5-10H,4H2,1-3H3 +CH$LINK: PUBCHEM CID:171350596 +CH$LINK: INCHIKEY LMJIDEOCWXGUHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.432 min +MS$FOCUSED_ION: BASE_PEAK 268.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1444 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-015c-7900000000-0077ceeec6148980da56 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.99 + 63.0231 C5H3+ 1 63.0229 2.19 + 65.0386 C5H5+ 1 65.0386 -0.15 + 66.0339 C4H4N+ 1 66.0338 0.42 + 67.0416 C4H5N+ 1 67.0417 -0.09 + 77.0388 C6H5+ 1 77.0386 3.06 + 78.0338 C5H4N+ 1 78.0338 -0.71 + 79.0418 C5H5N+ 1 79.0417 2.15 + 79.0539 C6H7+ 1 79.0542 -3.58 + 89.0383 C7H5+ 1 89.0386 -3.07 + 91.0542 C7H7+ 1 91.0542 0 + 93.0447 C5H5N2+ 1 93.0447 -0.22 + 95.0493 C6H7O+ 1 95.0491 1.46 + 96.0444 C5H6NO+ 1 96.0444 0.3 + 103.0417 C7H5N+ 1 103.0417 0.44 + 105.045 C6H5N2+ 1 105.0447 2.6 + 106.0649 C7H8N+ 1 106.0651 -1.83 + 115.0545 C9H7+ 1 115.0542 1.97 + 116.0497 C8H6N+ 1 116.0495 1.99 + 117.0574 C8H7N+ 1 117.0573 0.68 + 120.0555 C6H6N3+ 1 120.0556 -0.65 + 127.0543 C10H7+ 1 127.0542 0.77 + 128.0497 C9H6N+ 1 128.0495 1.81 + 128.0617 C10H8+ 1 128.0621 -2.38 + 140.049 C10H6N+ 1 140.0495 -3.58 + 141.0572 C10H7N+ 1 141.0573 -0.95 + 142.0525 C9H6N2+ 1 142.0525 -0.37 + 145.0653 C10H9O+ 1 145.0648 3.38 + 153.0574 C11H7N+ 1 153.0573 0.48 + 154.0651 C11H8N+ 1 154.0651 0.1 + 155.0604 C10H7N2+ 1 155.0604 0.33 + 167.0597 C11H7N2+ 1 167.0604 -4.01 + 168.0679 C11H8N2+ 1 168.0682 -1.61 + 169.0761 C11H9N2+ 1 169.076 0.4 + 179.0599 C12H7N2+ 1 179.0604 -2.47 + 181.0763 C12H9N2+ 1 181.076 1.63 + 192.0678 C13H8N2+ 1 192.0682 -1.97 + 194.0711 C12H8N3+ 1 194.0713 -0.88 + 196.0639 C12H8N2O+ 1 196.0631 4.25 + 196.0869 C12H10N3+ 1 196.0869 -0.06 + 208.0861 C13H10N3+ 1 208.0869 -3.79 + 219.0791 C14H9N3+ 1 219.0791 0.14 + 222.0657 C13H8N3O+ 1 222.0662 -1.98 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 51.0229 19134272 253 + 63.0231 3271119.2 43 + 65.0386 72149272 955 + 66.0339 9876458 130 + 67.0416 35036948 463 + 77.0388 6718714.5 88 + 78.0338 36984160 489 + 79.0418 5863762 77 + 79.0539 5560424.5 73 + 89.0383 10764292 142 + 91.0542 58835772 778 + 93.0447 21616994 286 + 95.0493 4117428.8 54 + 96.0444 10373090 137 + 103.0417 4409791 58 + 105.045 4915748 65 + 106.0649 13737555 181 + 115.0545 6812958.5 90 + 116.0497 5779875.5 76 + 117.0574 5103051.5 67 + 120.0555 22274704 294 + 127.0543 7917862 104 + 128.0497 6535186.5 86 + 128.0617 4195327 55 + 140.049 10893262 144 + 141.0572 6876904.5 91 + 142.0525 2907305.2 38 + 145.0653 8443350 111 + 153.0574 8297046 109 + 154.0651 17679796 234 + 155.0604 20707556 274 + 167.0597 6971749 92 + 168.0679 42083772 557 + 169.0761 13559444 179 + 179.0599 19147826 253 + 181.0763 75458872 999 + 192.0678 9429056 124 + 194.0711 10275289 136 + 196.0639 3038245.8 40 + 196.0869 5117498 67 + 208.0861 4740023.5 62 + 219.0791 2611040.5 34 + 222.0657 8404951 111 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003609.txt b/Eawag/MSBNK-Eawag-EQ10003609.txt new file mode 100644 index 00000000000..9be4c46e25f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003609.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ10003609 +RECORD_TITLE: BI-1580; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100036 +CH$NAME: BI-1580 +CH$NAME: 5-ethyl-8,11-dimethylpyrido[2,3-b][1,4]benzodiazepin-6-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H17N3O +CH$EXACT_MASS: 267.137162164 +CH$SMILES: CCN1C2=C(N=CC=C2)N(C)C2=C(C=C(C)C=C2)C1=O +CH$IUPAC: InChI=1S/C16H17N3O/c1-4-19-14-6-5-9-17-15(14)18(3)13-8-7-11(2)10-12(13)16(19)20/h5-10H,4H2,1-3H3 +CH$LINK: PUBCHEM CID:171350596 +CH$LINK: INCHIKEY LMJIDEOCWXGUHT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.432 min +MS$FOCUSED_ION: BASE_PEAK 268.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1444 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9600000000-5ac5cc7f38f00b84a62c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.84 + 53.0386 C4H5+ 1 53.0386 1.05 + 63.023 C5H3+ 1 63.0229 1.53 + 65.0386 C5H5+ 1 65.0386 0.09 + 66.0339 C4H4N+ 1 66.0338 1.46 + 67.0416 C4H5N+ 1 67.0417 -1.23 + 77.0386 C6H5+ 1 77.0386 0.58 + 78.0339 C5H4N+ 1 78.0338 0.86 + 79.0418 C5H5N+ 1 79.0417 1.47 + 89.0385 C7H5+ 1 89.0386 -1.02 + 90.0463 C7H6+ 1 90.0464 -1.05 + 91.0543 C7H7+ 1 91.0542 0.59 + 93.0448 C5H5N2+ 1 93.0447 0.85 + 95.049 C6H7O+ 1 95.0491 -1.75 + 96.0442 C5H6NO+ 1 96.0444 -1.85 + 103.0289 C6H3N2+ 1 103.0291 -1.45 + 103.0414 C7H5N+ 1 103.0417 -2.22 + 105.0451 C6H5N2+ 1 105.0447 3.54 + 106.0652 C7H8N+ 1 106.0651 0.33 + 114.0465 C9H6+ 1 114.0464 0.71 + 115.0544 C9H7+ 1 115.0542 1.91 + 116.0495 C8H6N+ 1 116.0495 0.48 + 117.0574 C8H7N+ 1 117.0573 0.55 + 120.0556 C6H6N3+ 1 120.0556 -0.01 + 128.0493 C9H6N+ 1 128.0495 -1.05 + 140.0496 C10H6N+ 1 140.0495 0.67 + 141.0572 C10H7N+ 1 141.0573 -1.06 + 142.0524 C9H6N2+ 1 142.0525 -0.91 + 145.0651 C10H9O+ 1 145.0648 2.11 + 153.0571 C11H7N+ 1 153.0573 -1.51 + 154.0648 C11H8N+ 1 154.0651 -2.08 + 155.0604 C10H7N2+ 1 155.0604 0.13 + 167.0598 C11H7N2+ 1 167.0604 -3.46 + 168.0684 C11H8N2+ 1 168.0682 1.3 + 179.0605 C12H7N2+ 1 179.0604 0.77 + 181.0761 C12H9N2+ 1 181.076 0.62 + 194.0704 C12H8N3+ 1 194.0713 -4.49 + 209.0716 C13H9N2O+ 1 209.0709 3.35 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 51.0229 33005394 435 + 53.0386 2830852.2 37 + 63.023 9845352 129 + 65.0386 75747160 999 + 66.0339 10144811 133 + 67.0416 32660998 430 + 77.0386 9175824 121 + 78.0339 21542364 284 + 79.0418 6520029 85 + 89.0385 24266610 320 + 90.0463 4110629.5 54 + 91.0543 30454486 401 + 93.0448 14761942 194 + 95.049 14349836 189 + 96.0442 13076983 172 + 103.0289 3934968.2 51 + 103.0414 4235940 55 + 105.0451 5830668 76 + 106.0652 9340777 123 + 114.0465 4229220.5 55 + 115.0544 12237410 161 + 116.0495 7418164.5 97 + 117.0574 5170829.5 68 + 120.0556 8511971 112 + 128.0493 5995371.5 79 + 140.0496 19494674 257 + 141.0572 4596139 60 + 142.0524 5680614.5 74 + 145.0651 5924933.5 78 + 153.0571 12742010 168 + 154.0648 12157932 160 + 155.0604 17399232 229 + 167.0598 4776882.5 63 + 168.0684 20567386 271 + 179.0605 26116494 344 + 181.0761 25760366 339 + 194.0704 3727963.2 49 + 209.0716 3288123 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003701.txt b/Eawag/MSBNK-Eawag-EQ10003701.txt new file mode 100644 index 00000000000..f9b5b8a0a82 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003701.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10003701 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.057 min +MS$FOCUSED_ION: BASE_PEAK 336.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0009000000-71b0ae8fdc176cc0d9a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 336.1707 C20H22N3O2+ 1 336.1707 0.03 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 336.1707 1499144448 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003702.txt b/Eawag/MSBNK-Eawag-EQ10003702.txt new file mode 100644 index 00000000000..0a1be04165a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003702.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10003702 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.057 min +MS$FOCUSED_ION: BASE_PEAK 336.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0019000000-1f38fc165b0bc1eca22e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 192.1012 C11H14NO2+ 1 192.1019 -3.47 + 202.1104 C12H14N2O+ 1 202.1101 1.87 + 218.1054 C12H14N2O2+ 1 218.105 1.89 + 220.1082 C11H14N3O2+ 1 220.1081 0.87 + 233.1283 C13H17N2O2+ 1 233.1285 -0.48 + 295.1443 C18H19N2O2+ 1 295.1441 0.63 + 319.1436 C20H19N2O2+ 1 319.1441 -1.46 + 336.1706 C20H22N3O2+ 1 336.1707 -0.24 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 192.1012 3812213.5 3 + 202.1104 6468631 5 + 218.1054 7587982.5 6 + 220.1082 17848444 14 + 233.1283 174912352 142 + 295.1443 3752551 3 + 319.1436 7759940 6 + 336.1706 1225016960 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003703.txt b/Eawag/MSBNK-Eawag-EQ10003703.txt new file mode 100644 index 00000000000..348f8469bf1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003703.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10003703 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.057 min +MS$FOCUSED_ION: BASE_PEAK 336.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001r-0093000000-6d3751c3de9d10e55d9c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0494 C7H6N+ 1 104.0495 -1.01 + 115.0541 C9H7+ 1 115.0542 -0.88 + 117.0698 C9H9+ 1 117.0699 -0.25 + 161.0841 C10H11NO+ 1 161.0835 3.47 + 189.1021 C11H13N2O+ 1 189.1022 -0.54 + 192.1018 C11H14NO2+ 1 192.1019 -0.61 + 202.1103 C12H14N2O+ 1 202.1101 0.96 + 203.0819 C11H11N2O2+ 1 203.0815 1.92 + 217.0973 C12H13N2O2+ 1 217.0972 0.62 + 218.1051 C12H14N2O2+ 1 218.105 0.56 + 220.1082 C11H14N3O2+ 1 220.1081 0.59 + 233.1286 C13H17N2O2+ 1 233.1285 0.43 + 264.1249 C17H16N2O+ 1 264.1257 -2.99 + 279.1128 C17H15N2O2+ 1 279.1128 -0.07 + 280.1219 C17H16N2O2+ 1 280.1206 4.57 + 295.1439 C18H19N2O2+ 1 295.1441 -0.82 + 303.112 C19H15N2O2+ 1 303.1128 -2.62 + 306.1234 C18H16N3O2+ 1 306.1237 -1.11 + 319.144 C20H19N2O2+ 1 319.1441 -0.31 + 320.1396 C19H18N3O2+ 1 320.1394 0.81 + 336.1708 C20H22N3O2+ 1 336.1707 0.49 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 104.0494 8141129 18 + 115.0541 5785093.5 13 + 117.0698 45904428 105 + 161.0841 3248777 7 + 189.1021 9330148 21 + 192.1018 9512814 21 + 202.1103 25580030 58 + 203.0819 13235517 30 + 217.0973 54755708 125 + 218.1051 86837632 199 + 220.1082 105012184 241 + 233.1286 434525408 999 + 264.1249 4657012 10 + 279.1128 6089413.5 13 + 280.1219 7013461.5 16 + 295.1439 29989806 68 + 303.112 16683610 38 + 306.1234 9258631 21 + 319.144 16696048 38 + 320.1396 40289736 92 + 336.1708 245932896 565 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003704.txt b/Eawag/MSBNK-Eawag-EQ10003704.txt new file mode 100644 index 00000000000..474275b17c3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003704.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ10003704 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.057 min +MS$FOCUSED_ION: BASE_PEAK 336.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0391000000-5be07a20802ecf9e8d81 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 0.26 + 104.0493 C7H6N+ 1 104.0495 -2.04 + 115.0542 C9H7+ 1 115.0542 -0.02 + 117.0698 C9H9+ 1 117.0699 -0.45 + 161.0835 C10H11NO+ 1 161.0835 0.15 + 172.0991 C11H12N2+ 1 172.0995 -2.04 + 173.0947 C10H11N3+ 1 173.0947 -0.5 + 176.0817 C9H10N3O+ 1 176.0818 -0.65 + 187.087 C11H11N2O+ 1 187.0866 2.44 + 189.1024 C11H13N2O+ 1 189.1022 0.59 + 192.1014 C11H14NO2+ 1 192.1019 -2.75 + 201.1029 C12H13N2O+ 1 201.1022 3.15 + 202.1101 C12H14N2O+ 1 202.1101 0.36 + 203.0815 C11H11N2O2+ 1 203.0815 0.11 + 204.0759 C10H10N3O2+ 1 204.0768 -4.42 + 217.0972 C12H13N2O2+ 1 217.0972 0.41 + 218.1054 C12H14N2O2+ 1 218.105 1.89 + 220.1081 C11H14N3O2+ 1 220.1081 0.31 + 233.1285 C13H17N2O2+ 1 233.1285 0.3 + 264.126 C17H16N2O+ 1 264.1257 1.16 + 275.1175 C18H15N2O+ 1 275.1179 -1.37 + 279.1129 C17H15N2O2+ 1 279.1128 0.48 + 280.1199 C17H16N2O2+ 1 280.1206 -2.62 + 295.1441 C18H19N2O2+ 1 295.1441 0.11 + 303.112 C19H15N2O2+ 1 303.1128 -2.62 + 306.1236 C18H16N3O2+ 1 306.1237 -0.31 + 320.1394 C19H18N3O2+ 1 320.1394 0.23 + 336.172 C20H22N3O2+ 1 336.1707 4.03 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 91.0542 15264718 76 + 104.0493 22777742 114 + 115.0542 50727104 254 + 117.0698 93581400 469 + 161.0835 6162263.5 30 + 172.0991 4824341 24 + 173.0947 6956726 34 + 176.0817 8941839 44 + 187.087 3181573.8 15 + 189.1024 43851904 220 + 192.1014 2962582.5 14 + 201.1029 6122423 30 + 202.1101 13378595 67 + 203.0815 40159444 201 + 204.0759 58215080 292 + 217.0972 199090304 999 + 218.1054 80690184 404 + 220.1081 109341400 548 + 233.1285 107474552 539 + 264.126 3420738.8 17 + 275.1175 8802785 44 + 279.1129 45454760 228 + 280.1199 6556478 32 + 295.1441 9322804 46 + 303.112 23418402 117 + 306.1236 8281312 41 + 320.1394 70095480 351 + 336.172 11577367 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003705.txt b/Eawag/MSBNK-Eawag-EQ10003705.txt new file mode 100644 index 00000000000..6bd2d9a8ad4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003705.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ10003705 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.057 min +MS$FOCUSED_ION: BASE_PEAK 336.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0790000000-8555a5558e33bbfcdb31 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.25 + 104.0494 C7H6N+ 1 104.0495 -1.01 + 115.0542 C9H7+ 1 115.0542 -0.02 + 116.0621 C9H8+ 1 116.0621 0.52 + 117.0699 C9H9+ 1 117.0699 -0.19 + 134.0603 C8H8NO+ 1 134.06 2.31 + 146.0604 C9H8NO+ 1 146.06 2.24 + 158.0707 C9H8N3+ 1 158.0713 -3.87 + 159.0788 C9H9N3+ 1 159.0791 -2.01 + 161.0711 C9H9N2O+ 1 161.0709 1.21 + 163.0502 C8H7N2O2+ 1 163.0502 -0.31 + 174.0783 C10H10N2O+ 1 174.0788 -2.55 + 176.082 C9H10N3O+ 1 176.0818 1.17 + 187.0507 C10H7N2O2+ 1 187.0502 2.9 + 187.0868 C11H11N2O+ 1 187.0866 0.97 + 189.0663 C10H9N2O2+ 1 189.0659 2.33 + 189.102 C11H13N2O+ 1 189.1022 -1.02 + 201.1024 C12H13N2O+ 1 201.1022 0.73 + 203.0815 C11H11N2O2+ 1 203.0815 -0.11 + 204.0767 C10H10N3O2+ 1 204.0768 -0.16 + 215.0818 C12H11N2O2+ 1 215.0815 1.24 + 217.0972 C12H13N2O2+ 1 217.0972 0.06 + 220.1082 C11H14N3O2+ 1 220.1081 0.45 + 233.1288 C13H17N2O2+ 1 233.1285 1.61 + 251.1181 C16H15N2O+ 1 251.1179 0.89 + 275.1176 C18H15N2O+ 1 275.1179 -1.15 + 279.1133 C17H15N2O2+ 1 279.1128 1.79 + 303.1125 C19H15N2O2+ 1 303.1128 -0.91 + 320.1388 C19H18N3O2+ 1 320.1394 -1.58 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 91.0542 49499100 282 + 104.0494 24091418 137 + 115.0542 128710232 735 + 116.0621 2938891.2 16 + 117.0699 89818744 513 + 134.0603 4149780.8 23 + 146.0604 5282102 30 + 158.0707 4965882.5 28 + 159.0788 6847543.5 39 + 161.0711 5748472.5 32 + 163.0502 2589040.8 14 + 174.0783 3997561.5 22 + 176.082 27731628 158 + 187.0507 7888954.5 45 + 187.0868 6194134 35 + 189.0663 9248995 52 + 189.102 34386388 196 + 201.1024 7927329.5 45 + 203.0815 35216648 201 + 204.0767 131823744 753 + 215.0818 3448277.8 19 + 217.0972 174749088 999 + 220.1082 36277740 207 + 233.1288 8897789 50 + 251.1181 12721745 72 + 275.1176 7584004.5 43 + 279.1133 41754048 238 + 303.1125 14468830 82 + 320.1388 21113814 120 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003706.txt b/Eawag/MSBNK-Eawag-EQ10003706.txt new file mode 100644 index 00000000000..a9580b0380e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003706.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ10003706 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.057 min +MS$FOCUSED_ION: BASE_PEAK 336.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-2950000000-7abf37461e6c9c4604be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0382 C6H5+ 1 77.0386 -4.86 + 91.0542 C7H7+ 1 91.0542 -0.5 + 104.0495 C7H6N+ 1 104.0495 0.16 + 106.0528 C6H6N2+ 1 106.0525 2.66 + 115.0542 C9H7+ 1 115.0542 -0.42 + 116.0619 C9H8+ 1 116.0621 -1.25 + 117.0697 C9H9+ 1 117.0699 -1.1 + 132.068 C8H8N2+ 1 132.0682 -1.88 + 133.0519 C8H7NO+ 1 133.0522 -2.5 + 146.0602 C9H8NO+ 1 146.06 0.88 + 147.0791 C8H9N3+ 1 147.0791 0.25 + 158.0717 C9H8N3+ 1 158.0713 2.99 + 159.0551 C9H7N2O+ 1 159.0553 -1.01 + 159.0787 C9H9N3+ 1 159.0791 -2.77 + 159.092 C10H11N2+ 1 159.0917 2.2 + 161.0703 C9H9N2O+ 1 161.0709 -4.19 + 163.0498 C8H7N2O2+ 1 163.0502 -2.19 + 173.0717 C10H9N2O+ 1 173.0709 4.12 + 174.0788 C10H10N2O+ 1 174.0788 0.26 + 175.0733 C9H9N3O+ 1 175.074 -3.81 + 176.0822 C9H10N3O+ 1 176.0818 2.12 + 187.0502 C10H7N2O2+ 1 187.0502 -0.04 + 187.0868 C11H11N2O+ 1 187.0866 0.89 + 189.0662 C10H9N2O2+ 1 189.0659 2.09 + 189.1024 C11H13N2O+ 1 189.1022 1.08 + 201.1019 C12H13N2O+ 1 201.1022 -1.78 + 203.0819 C11H11N2O2+ 1 203.0815 2.14 + 204.0768 C10H10N3O2+ 1 204.0768 0.29 + 215.0821 C12H11N2O2+ 1 215.0815 2.94 + 217.0972 C12H13N2O2+ 1 217.0972 0.06 + 220.1077 C11H14N3O2+ 1 220.1081 -1.49 + 303.1121 C19H15N2O2+ 1 303.1128 -2.22 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 77.0382 2836437.8 17 + 91.0542 91386824 569 + 104.0495 19951148 124 + 106.0528 2659898.2 16 + 115.0542 160274368 999 + 116.0619 8205517 51 + 117.0697 56918192 354 + 132.068 4504220 28 + 133.0519 3756704.8 23 + 146.0602 6868597 42 + 147.0791 10597492 66 + 158.0717 6991496.5 43 + 159.0551 7722111.5 48 + 159.0787 5921017 36 + 159.092 7759564 48 + 161.0703 6287895 39 + 163.0498 4726993 29 + 173.0717 3585892.8 22 + 174.0788 8220086 51 + 175.0733 9064640 56 + 176.0822 30719872 191 + 187.0502 17675758 110 + 187.0868 9198971 57 + 189.0662 10432267 65 + 189.1024 20166598 125 + 201.1019 4680649.5 29 + 203.0819 14962469 93 + 204.0768 130561448 813 + 215.0821 11777849 73 + 217.0972 89555448 558 + 220.1077 6741457.5 42 + 303.1121 3046974.5 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003707.txt b/Eawag/MSBNK-Eawag-EQ10003707.txt new file mode 100644 index 00000000000..d070909b566 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003707.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ10003707 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.057 min +MS$FOCUSED_ION: BASE_PEAK 336.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-5910000000-49f4f312213738cd2d7d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 1 63.0229 -2.65 + 65.0385 C5H5+ 1 65.0386 -1.32 + 77.0385 C6H5+ 1 77.0386 -0.9 + 80.0492 C5H6N+ 1 80.0495 -3.27 + 89.0387 C7H5+ 1 89.0386 0.87 + 90.0337 C6H4N+ 1 90.0338 -1.44 + 91.042 C6H5N+ 1 91.0417 3.97 + 91.0542 C7H7+ 1 91.0542 -0.41 + 95.0491 C6H7O+ 1 95.0491 -0.47 + 103.0542 C8H7+ 1 103.0542 -0.03 + 104.0494 C7H6N+ 1 104.0495 -0.57 + 105.0447 C6H5N2+ 1 105.0447 -0.23 + 105.0571 C7H7N+ 1 105.0573 -1.79 + 106.0522 C6H6N2+ 1 106.0525 -3.17 + 106.0652 C7H8N+ 1 106.0651 0.98 + 115.0541 C9H7+ 1 115.0542 -0.68 + 116.0621 C9H8+ 1 116.0621 0.19 + 117.0453 C7H5N2+ 1 117.0447 4.88 + 117.0701 C9H9+ 1 117.0699 1.9 + 118.0527 C7H6N2+ 1 118.0525 1.36 + 118.0649 C8H8N+ 1 118.0651 -1.57 + 131.0602 C8H7N2+ 1 131.0604 -1.09 + 132.0443 C8H6NO+ 1 132.0444 -0.57 + 132.0684 C8H8N2+ 1 132.0682 1.47 + 133.0519 C8H7NO+ 1 133.0522 -2.16 + 134.0603 C8H8NO+ 1 134.06 1.74 + 143.0601 C9H7N2+ 1 143.0604 -2.17 + 146.0595 C9H8NO+ 1 146.06 -3.61 + 147.079 C8H9N3+ 1 147.0791 -0.47 + 158.071 C9H8N3+ 1 158.0713 -1.65 + 159.0549 C9H7N2O+ 1 159.0553 -2.16 + 159.0918 C10H11N2+ 1 159.0917 0.85 + 161.0709 C9H9N2O+ 1 161.0709 -0.02 + 176.082 C9H10N3O+ 1 176.0818 0.65 + 187.05 C10H7N2O2+ 1 187.0502 -1.1 + 204.0771 C10H10N3O2+ 1 204.0768 1.48 + 217.0969 C12H13N2O2+ 1 217.0972 -1.28 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 63.0228 11434788 57 + 65.0385 21023644 105 + 77.0385 11060099 55 + 80.0492 4548137 22 + 89.0387 8578083 43 + 90.0337 13803047 69 + 91.042 9960046 50 + 91.0542 174269696 875 + 95.0491 6309716.5 31 + 103.0542 7308099.5 36 + 104.0494 18642724 93 + 105.0447 9139064 45 + 105.0571 5297405.5 26 + 106.0522 13626988 68 + 106.0652 2897710.5 14 + 115.0541 198778272 999 + 116.0621 10694056 53 + 117.0453 4331586 21 + 117.0701 10216667 51 + 118.0527 8341917.5 41 + 118.0649 6446950 32 + 131.0602 4867460 24 + 132.0443 5183986.5 26 + 132.0684 5164688.5 25 + 133.0519 12103337 60 + 134.0603 8148498.5 40 + 143.0601 3357188.8 16 + 146.0595 3378452 16 + 147.079 11659999 58 + 158.071 6578334 33 + 159.0549 20798982 104 + 159.0918 9870538 49 + 161.0709 5711612.5 28 + 176.082 14813728 74 + 187.05 34273696 172 + 204.0771 46423312 233 + 217.0969 5902098.5 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003708.txt b/Eawag/MSBNK-Eawag-EQ10003708.txt new file mode 100644 index 00000000000..30393465f36 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003708.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10003708 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.057 min +MS$FOCUSED_ION: BASE_PEAK 336.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9600000000-71be8e55beb932d24865 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.03 + 53.0386 C4H5+ 1 53.0386 0.9 + 63.023 C5H3+ 1 63.0229 0.44 + 64.0309 C5H4+ 1 64.0308 2.17 + 65.0386 C5H5+ 1 65.0386 -0.03 + 75.0228 C6H3+ 1 75.0229 -1.85 + 77.0386 C6H5+ 1 77.0386 -0.11 + 78.0339 C5H4N+ 1 78.0338 0.86 + 78.0464 C6H6+ 1 78.0464 0.23 + 79.0416 C5H5N+ 1 79.0417 -0.46 + 80.0493 C5H6N+ 1 80.0495 -1.65 + 89.0386 C7H5+ 1 89.0386 0.27 + 90.0338 C6H4N+ 1 90.0338 -0.25 + 91.0419 C6H5N+ 1 91.0417 2.38 + 91.0542 C7H7+ 1 91.0542 -0.41 + 95.0492 C6H7O+ 1 95.0491 0.66 + 102.0339 C7H4N+ 1 102.0338 0.5 + 103.0545 C8H7+ 1 103.0542 2.86 + 104.0492 C7H6N+ 1 104.0495 -2.7 + 105.0446 C6H5N2+ 1 105.0447 -0.96 + 105.0575 C7H7N+ 1 105.0573 1.63 + 106.0522 C6H6N2+ 1 106.0525 -3.67 + 115.0542 C9H7+ 1 115.0542 -0.15 + 116.0623 C9H8+ 1 116.0621 2.56 + 117.0575 C8H7N+ 1 117.0573 1.79 + 118.0649 C8H8N+ 1 118.0651 -1.7 + 131.06 C8H7N2+ 1 131.0604 -3.07 + 132.0448 C8H6NO+ 1 132.0444 2.9 + 132.0681 C8H8N2+ 1 132.0682 -0.84 + 133.0523 C8H7NO+ 1 133.0522 0.71 + 158.0714 C9H8N3+ 1 158.0713 0.86 + 159.0554 C9H7N2O+ 1 159.0553 0.91 + 187.0504 C10H7N2O2+ 1 187.0502 1.26 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 51.023 11757943 72 + 53.0386 7411568.5 45 + 63.023 41417772 255 + 64.0309 3284275.2 20 + 65.0386 68109728 419 + 75.0228 2976912 18 + 77.0386 16962206 104 + 78.0339 4594670 28 + 78.0464 4501157 27 + 79.0416 8167534 50 + 80.0493 7670152 47 + 89.0386 35630184 219 + 90.0338 27102842 167 + 91.0419 8195643.5 50 + 91.0542 162055136 999 + 95.0492 9793864 60 + 102.0339 5471426 33 + 103.0545 4354950.5 26 + 104.0492 13412536 82 + 105.0446 19772666 121 + 105.0575 2719628.5 16 + 106.0522 11716862 72 + 115.0542 148820640 917 + 116.0623 6528482.5 40 + 117.0575 8205798 50 + 118.0649 4310688 26 + 131.06 5139445 31 + 132.0448 5337858.5 32 + 132.0681 3382083 20 + 133.0523 6465321 39 + 158.0714 5639370 34 + 159.0554 16146782 99 + 187.0504 14808639 91 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003709.txt b/Eawag/MSBNK-Eawag-EQ10003709.txt new file mode 100644 index 00000000000..4927a66ed73 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003709.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10003709 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.057 min +MS$FOCUSED_ION: BASE_PEAK 336.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1707 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9200000000-38992732062820c453af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.54 + 52.0308 C4H4+ 1 52.0308 0.19 + 53.0386 C4H5+ 1 53.0386 0.04 + 62.0152 C5H2+ 1 62.0151 2.16 + 63.0229 C5H3+ 1 63.0229 -0.47 + 64.0307 C5H4+ 1 64.0308 -0.34 + 65.0385 C5H5+ 1 65.0386 -0.5 + 75.0229 C6H3+ 1 75.0229 -0.02 + 77.0384 C6H5+ 1 77.0386 -2.39 + 78.0339 C5H4N+ 1 78.0338 0.86 + 78.0464 C6H6+ 1 78.0464 0.33 + 79.0415 C5H5N+ 1 79.0417 -1.43 + 80.0495 C5H6N+ 1 80.0495 0.06 + 89.0386 C7H5+ 1 89.0386 -0.24 + 90.0338 C6H4N+ 1 90.0338 -0.68 + 91.0419 C6H5N+ 1 91.0417 2.55 + 91.0542 C7H7+ 1 91.0542 -0.67 + 92.0366 C5H4N2+ 1 92.0369 -3.05 + 95.049 C6H7O+ 1 95.0491 -1.59 + 102.0339 C7H4N+ 1 102.0338 1.1 + 104.0496 C7H6N+ 1 104.0495 1.04 + 105.0449 C6H5N2+ 1 105.0447 1.73 + 106.0525 C6H6N2+ 1 106.0525 -0.36 + 115.0541 C9H7+ 1 115.0542 -0.81 + 117.057 C8H7N+ 1 117.0573 -2.32 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 51.0229 20908770 173 + 52.0308 5018963.5 41 + 53.0386 4546574 37 + 62.0152 4659630.5 38 + 63.0229 80313520 667 + 64.0307 2877029.2 23 + 65.0385 120267280 999 + 75.0229 10274597 85 + 77.0384 14487471 120 + 78.0339 6823938.5 56 + 78.0464 5637380.5 46 + 79.0415 9700741 80 + 80.0495 6997351.5 58 + 89.0386 52544172 436 + 90.0338 18606942 154 + 91.0419 8008731.5 66 + 91.0542 96095560 798 + 92.0366 6461323 53 + 95.049 11576193 96 + 102.0339 4515973.5 37 + 104.0496 9404551 78 + 105.0449 16290350 135 + 106.0525 3028537.5 25 + 115.0541 85258808 708 + 117.057 4661524 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003751.txt b/Eawag/MSBNK-Eawag-EQ10003751.txt new file mode 100644 index 00000000000..30e7889ffe9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003751.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10003751 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.046 min +MS$FOCUSED_ION: BASE_PEAK 334.1556 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1561 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0009000000-03aa3ee91d2ff5693730 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 216.0909 C12H12N2O2- 1 216.0904 2.03 + 304.1098 C18H14N3O2- 1 304.1092 2.12 + 318.1244 C19H16N3O2- 1 318.1248 -1.18 + 319.133 C19H17N3O2- 1 319.1326 1.09 + 334.1561 C20H20N3O2- 1 334.1561 0.06 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 216.0909 195213.3 4 + 304.1098 773227.3 16 + 318.1244 229991 4 + 319.133 1614345.1 33 + 334.1561 47819348 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003752.txt b/Eawag/MSBNK-Eawag-EQ10003752.txt new file mode 100644 index 00000000000..ab97c872e0e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003752.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10003752 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.046 min +MS$FOCUSED_ION: BASE_PEAK 334.1556 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1561 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0039000000-2e0f0e6d4839471670e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0193 C3H2N- 1 52.0193 1.03 + 171.0929 C11H11N2- 1 171.0928 0.59 + 201.067 C11H9N2O2- 1 201.067 0.03 + 215.0831 C12H11N2O2- 1 215.0826 2.17 + 216.0904 C12H12N2O2- 1 216.0904 -0.16 + 242.0938 C13H12N3O2- 1 242.0935 1.07 + 263.083 C16H11N2O2- 1 263.0826 1.37 + 276.0777 C16H10N3O2- 1 276.0779 -0.37 + 289.0845 C17H11N3O2- 1 289.0857 -3.94 + 290.0933 C17H12N3O2- 1 290.0935 -0.7 + 302.094 C18H12N3O2- 1 302.0935 1.7 + 304.1092 C18H14N3O2- 1 304.1092 0.11 + 318.1249 C19H16N3O2- 1 318.1248 0.45 + 319.1327 C19H17N3O2- 1 319.1326 0.13 + 332.1404 C20H18N3O2- 1 332.1405 -0.24 + 334.1561 C20H20N3O2- 1 334.1561 0.15 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 52.0193 158374.4 9 + 171.0929 575818.8 34 + 201.067 5475832 328 + 215.0831 688699.9 41 + 216.0904 3380533.5 202 + 242.0938 198908.5 11 + 263.083 217192.5 13 + 276.0777 309031.1 18 + 289.0845 150152.5 9 + 290.0933 781961.4 46 + 302.094 405974.2 24 + 304.1092 16645739 999 + 318.1249 911032.6 54 + 319.1327 4383019 263 + 332.1404 1711339.5 102 + 334.1561 7937294.5 476 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003753.txt b/Eawag/MSBNK-Eawag-EQ10003753.txt new file mode 100644 index 00000000000..a4075da0b40 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003753.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10003753 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.046 min +MS$FOCUSED_ION: BASE_PEAK 334.1556 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1561 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0097000000-bda8c425f3b8afcb7d4b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0191 C3H2N- 1 52.0193 -3.29 + 157.0773 C10H9N2- 1 157.0771 1.3 + 171.093 C11H11N2- 1 171.0928 1.49 + 173.0717 C10H9N2O- 1 173.072 -1.71 + 201.067 C11H9N2O2- 1 201.067 0.03 + 213.0542 C11H7N3O2- 1 213.0544 -0.75 + 215.0824 C12H11N2O2- 1 215.0826 -1.02 + 216.0904 C12H12N2O2- 1 216.0904 -0.16 + 227.0703 C12H9N3O2- 1 227.07 1.11 + 242.0943 C13H12N3O2- 1 242.0935 3.15 + 245.0952 C16H11N3- 1 245.0958 -2.61 + 248.082 C15H10N3O- 1 248.0829 -3.63 + 260.0832 C16H10N3O- 2 260.0829 0.92 + 263.082 C16H11N2O2- 1 263.0826 -2.22 + 276.0777 C16H10N3O2- 1 276.0779 -0.7 + 276.1135 C17H14N3O- 1 276.1142 -2.83 + 289.0857 C17H11N3O2- 1 289.0857 -0.03 + 290.0927 C17H12N3O2- 1 290.0935 -2.91 + 302.0938 C18H12N3O2- 1 302.0935 0.9 + 304.1092 C18H14N3O2- 1 304.1092 0.21 + 317.1162 C19H15N3O2- 1 317.117 -2.49 + 318.1258 C19H16N3O2- 1 318.1248 3.14 + 319.1332 C19H17N3O2- 1 319.1326 1.66 + 332.1405 C20H18N3O2- 1 332.1405 0.22 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 52.0191 133562.9 8 + 157.0773 527237.8 34 + 171.093 569138.1 37 + 173.0717 133607.2 8 + 201.067 11323114 744 + 213.0542 126265.6 8 + 215.0824 1525692 100 + 216.0904 1854305.5 121 + 227.0703 137232.8 9 + 242.0943 497505 32 + 245.0952 348534 22 + 248.082 371577.7 24 + 260.0832 86847.4 5 + 263.082 498949.6 32 + 276.0777 617979.5 40 + 276.1135 134304 8 + 289.0857 3324332.8 218 + 290.0927 638254.3 41 + 302.0938 1503423.4 98 + 304.1092 15192280 999 + 317.1162 229061.4 15 + 318.1258 515685.8 33 + 319.1332 233900.4 15 + 332.1405 283022.9 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003754.txt b/Eawag/MSBNK-Eawag-EQ10003754.txt new file mode 100644 index 00000000000..0c8794bc706 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003754.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ10003754 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.046 min +MS$FOCUSED_ION: BASE_PEAK 334.1556 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1561 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0292000000-e08ec13ba855c2fb719e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0193 C3H2N- 1 52.0193 0.08 + 145.0771 C9H9N2- 1 145.0771 -0.12 + 147.0323 C8H5NO2- 1 147.0326 -1.74 + 157.0771 C10H9N2- 1 157.0771 -0.26 + 171.0926 C11H11N2- 1 171.0928 -0.92 + 172.064 C10H8N2O- 1 172.0642 -1.29 + 173.0357 C9H5N2O2- 1 173.0357 0.55 + 173.072 C10H9N2O- 1 173.072 -0.12 + 199.0747 C11H9N3O- 1 199.0751 -2.18 + 201.0669 C11H9N2O2- 1 201.067 -0.05 + 213.0542 C11H7N3O2- 1 213.0544 -0.9 + 215.0824 C12H11N2O2- 1 215.0826 -1.09 + 216.0898 C12H12N2O2- 1 216.0904 -3.05 + 227.0702 C12H9N3O2- 1 227.07 0.98 + 234.1034 C15H12N3- 1 234.1037 -1.3 + 242.0936 C13H12N3O2- 1 242.0935 0.37 + 245.096 C16H11N3- 2 245.0958 0.81 + 248.0841 C15H10N3O- 2 248.0829 4.86 + 258.1037 C19H14O- 2 258.105 -4.92 + 260.0824 C16H10N3O- 1 260.0829 -2.13 + 261.0906 C16H11N3O- 1 261.0908 -0.65 + 263.0825 C16H11N2O2- 1 263.0826 -0.25 + 276.0781 C16H10N3O2- 1 276.0779 0.85 + 276.1151 C17H14N3O- 2 276.1142 3.25 + 277.0986 C17H13N2O2- 1 277.0983 1.13 + 284.0824 C18H10N3O- 1 284.0829 -1.9 + 286.0984 C18H12N3O- 1 286.0986 -0.69 + 289.0857 C17H11N3O2- 1 289.0857 0.08 + 290.0924 C17H12N3O2- 1 290.0935 -3.75 + 301.0868 C18H11N3O2- 1 301.0857 3.77 + 302.0931 C18H12N3O2- 1 302.0935 -1.23 + 304.1092 C18H14N3O2- 1 304.1092 0.11 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 52.0193 107210.5 10 + 145.0771 163759.4 15 + 147.0323 93534.7 8 + 157.0771 2621679.2 249 + 171.0926 231610.3 22 + 172.064 299321.3 28 + 173.0357 415691.6 39 + 173.072 1296105.5 123 + 199.0747 141874.8 13 + 201.0669 10491313 999 + 213.0542 172143.9 16 + 215.0824 844387.7 80 + 216.0898 201092.2 19 + 227.0702 477866.7 45 + 234.1034 155848.3 14 + 242.0936 185362.5 17 + 245.096 373364.2 35 + 248.0841 655517.1 62 + 258.1037 160129.8 15 + 260.0824 370888.5 35 + 261.0906 1034672.7 98 + 263.0825 280769.9 26 + 276.0781 341284.9 32 + 276.1151 314566 29 + 277.0986 174881.2 16 + 284.0824 423036.4 40 + 286.0984 281847.7 26 + 289.0857 3981869.2 379 + 290.0924 222679.3 21 + 301.0868 124892.7 11 + 302.0931 895929.7 85 + 304.1092 4047635 385 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003755.txt b/Eawag/MSBNK-Eawag-EQ10003755.txt new file mode 100644 index 00000000000..9b907167ac7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003755.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ10003755 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.046 min +MS$FOCUSED_ION: BASE_PEAK 334.1556 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1561 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0zmi-0890000000-09475ecb4706a953d875 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0192 C3H2N- 1 52.0193 -1.31 + 65.9987 C3NO- 1 65.9985 3.14 + 132.0457 C8H6NO- 1 132.0455 1.37 + 145.0772 C9H9N2- 1 145.0771 0.51 + 157.0771 C10H9N2- 1 157.0771 -0.26 + 158.0118 C8H2N2O2- 1 158.0122 -2.25 + 159.0566 C9H7N2O- 1 159.0564 1.47 + 172.0644 C10H8N2O- 1 172.0642 1.01 + 173.072 C10H9N2O- 1 173.072 -0.21 + 183.0562 C11H7N2O- 1 183.0564 -0.8 + 188.0467 C9H6N3O2- 1 188.0466 0.9 + 198.0674 C11H8N3O- 1 198.0673 0.57 + 199.0511 C11H7N2O2- 1 199.0513 -0.84 + 199.0758 C11H9N3O- 2 199.0751 3.42 + 201.0669 C11H9N2O2- 1 201.067 -0.2 + 213.0552 C11H7N3O2- 1 213.0544 3.97 + 227.0711 C12H9N3O2- 1 227.07 4.94 + 245.0962 C16H11N3- 2 245.0958 1.43 + 247.0753 C15H9N3O- 2 247.0751 0.73 + 248.0833 C15H10N3O- 2 248.0829 1.6 + 259.088 C17H11N2O- 1 259.0877 1.2 + 260.0826 C16H10N3O- 1 260.0829 -1.19 + 261.0906 C16H11N3O- 1 261.0908 -0.65 + 274.099 C17H12N3O- 2 274.0986 1.69 + 275.0707 C16H9N3O2- 1 275.07 2.34 + 276.1145 C17H14N3O- 2 276.1142 0.82 + 277.0988 C17H13N2O2- 1 277.0983 2.12 + 284.0837 C18H10N3O- 2 284.0829 2.83 + 286.0997 C18H12N3O- 2 286.0986 4.01 + 288.0782 C17H10N3O2- 1 288.0779 1.39 + 289.0858 C17H11N3O2- 1 289.0857 0.39 + 301.0849 C18H11N3O2- 1 301.0857 -2.41 + 302.0935 C18H12N3O2- 1 302.0935 -0.01 + 304.1092 C18H14N3O2- 1 304.1092 0.11 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 52.0192 114623.4 21 + 65.9987 230288.5 43 + 132.0457 177184.4 33 + 145.0772 925974.3 175 + 157.0771 4066234.8 772 + 158.0118 378312.5 71 + 159.0566 206410.9 39 + 172.0644 1263264.1 239 + 173.072 3763961 714 + 183.0562 170432.5 32 + 188.0467 224529.3 42 + 198.0674 87682.1 16 + 199.0511 199636.7 37 + 199.0758 269553.8 51 + 201.0669 5260977 999 + 213.0552 171351.6 32 + 227.0711 210508.3 39 + 245.0962 149378.7 28 + 247.0753 478748 90 + 248.0833 860897.1 163 + 259.088 102206.6 19 + 260.0826 695806.8 132 + 261.0906 1658707 314 + 274.099 163587.2 31 + 275.0707 206164.6 39 + 276.1145 128111.1 24 + 277.0988 189418.4 35 + 284.0837 455477.1 86 + 286.0997 135069.7 25 + 288.0782 494721.6 93 + 289.0858 1094347.1 207 + 301.0849 149321.8 28 + 302.0935 264515.1 50 + 304.1092 530509.8 100 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003756.txt b/Eawag/MSBNK-Eawag-EQ10003756.txt new file mode 100644 index 00000000000..996ea650d7e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003756.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ10003756 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.046 min +MS$FOCUSED_ION: BASE_PEAK 334.1556 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1561 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05fr-0930000000-f02564855b209937ac32 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9986 C3NO- 1 65.9985 0.25 + 104.0504 C7H6N- 1 104.0506 -2.14 + 118.0298 C7H4NO- 1 118.0298 0.05 + 130.017 C7H2N2O- 1 130.0173 -2.23 + 132.0453 C8H6NO- 1 132.0455 -1.75 + 145.0772 C9H9N2- 1 145.0771 0.19 + 146.0245 C8H4NO2- 1 146.0248 -1.67 + 157.0772 C10H9N2- 1 157.0771 0.42 + 158.0122 C8H2N2O2- 1 158.0122 0.07 + 159.0568 C9H7N2O- 1 159.0564 2.82 + 171.0566 C10H7N2O- 1 171.0564 1.36 + 172.0644 C10H8N2O- 1 172.0642 0.93 + 173.0355 C9H5N2O2- 1 173.0357 -0.95 + 173.072 C10H9N2O- 1 173.072 -0.03 + 183.056 C11H7N2O- 1 183.0564 -1.97 + 188.0469 C9H6N3O2- 1 188.0466 1.63 + 198.0666 C11H8N3O- 1 198.0673 -3.36 + 199.0518 C11H7N2O2- 1 199.0513 2.45 + 201.0671 C11H9N2O2- 1 201.067 0.56 + 246.0676 C15H8N3O- 2 246.0673 1.29 + 247.0745 C15H9N3O- 1 247.0751 -2.42 + 248.0839 C15H10N3O- 2 248.0829 3.81 + 259.088 C17H11N2O- 1 259.0877 1.32 + 260.0821 C16H10N3O- 1 260.0829 -3.07 + 261.0906 C16H11N3O- 1 261.0908 -0.53 + 274.0986 C17H12N3O- 2 274.0986 -0.09 + 284.0835 C18H10N3O- 2 284.0829 2.07 + 288.0785 C17H10N3O2- 1 288.0779 2.34 + 289.0862 C17H11N3O2- 1 289.0857 1.66 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 65.9986 498927.8 159 + 104.0504 293432.4 93 + 118.0298 88929 28 + 130.017 132258.9 42 + 132.0453 378984 120 + 145.0772 1586232.4 505 + 146.0245 157979.2 50 + 157.0772 2342246.5 746 + 158.0122 475125.9 151 + 159.0568 406258.9 129 + 171.0566 235310.5 75 + 172.0644 1448317.9 461 + 173.0355 229540.5 73 + 173.072 3133859.5 999 + 183.056 142046.1 45 + 188.0469 168198.9 53 + 198.0666 97902.4 31 + 199.0518 305502.2 97 + 201.0671 1338000.6 426 + 246.0676 183443.3 58 + 247.0745 473098.7 150 + 248.0839 261512.8 83 + 259.088 75931 24 + 260.0821 783557.1 249 + 261.0906 472348 150 + 274.0986 125050 39 + 284.0835 191750.3 61 + 288.0785 210720.3 67 + 289.0862 137700.9 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003757.txt b/Eawag/MSBNK-Eawag-EQ10003757.txt new file mode 100644 index 00000000000..0b7ffa71ed0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003757.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10003757 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.046 min +MS$FOCUSED_ION: BASE_PEAK 334.1556 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1561 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01c1-2900000000-955a69decef127a04bfd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0194 C3H2N- 1 52.0193 3.01 + 65.9985 C3NO- 1 65.9985 -0.09 + 76.0193 C5H2N- 1 76.0193 0.05 + 90.0349 C6H4N- 1 90.0349 0.06 + 104.0504 C7H6N- 1 104.0506 -1.4 + 115.0305 C7H3N2- 1 115.0302 2.72 + 118.0301 C7H4NO- 1 118.0298 2.12 + 130.0174 C7H2N2O- 1 130.0173 0.94 + 132.0455 C8H6NO- 1 132.0455 0.33 + 143.0252 C8H3N2O- 1 143.0251 0.96 + 144.0206 C7H2N3O- 1 144.0203 2.16 + 144.0692 C9H8N2- 1 144.0693 -0.57 + 145.0773 C9H9N2- 1 145.0771 1.04 + 157.0774 C10H9N2- 1 157.0771 1.68 + 158.0125 C8H2N2O2- 1 158.0122 2.19 + 159.0562 C9H7N2O- 1 159.0564 -1.31 + 167.062 C11H7N2- 1 167.0615 3.08 + 172.0642 C10H8N2O- 1 172.0642 0.13 + 173.0722 C10H9N2O- 1 173.072 1.2 + 191.0612 C13H7N2- 1 191.0615 -1.58 + 246.067 C15H8N3O- 1 246.0673 -1.01 + 260.0836 C16H10N3O- 2 260.0829 2.45 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 52.0194 105466 96 + 65.9985 1088609.2 999 + 76.0193 132280.1 121 + 90.0349 289705.3 265 + 104.0504 690312.2 633 + 115.0305 255305 234 + 118.0301 315051.8 289 + 130.0174 593489.8 544 + 132.0455 398967.5 366 + 143.0252 141257.8 129 + 144.0206 66505 61 + 144.0692 115268.3 105 + 145.0773 948745.3 870 + 157.0774 262487.6 240 + 158.0125 231603.7 212 + 159.0562 372823.7 342 + 167.062 160245.8 147 + 172.0642 513267.1 471 + 173.0722 547666.7 502 + 191.0612 293220.4 269 + 246.067 175296.8 160 + 260.0836 392762.3 360 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003758.txt b/Eawag/MSBNK-Eawag-EQ10003758.txt new file mode 100644 index 00000000000..f9caa66d702 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003758.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10003758 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.046 min +MS$FOCUSED_ION: BASE_PEAK 334.1556 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1561 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-8900000000-e05406a1203cce742971 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 0.98 + 64.0192 C4H2N- 1 64.0193 -1.63 + 65.9985 C3NO- 1 65.9985 -0.44 + 76.0194 C5H2N- 1 76.0193 1.15 + 89.0147 C5HN2- 1 89.0145 2.04 + 90.0349 C6H4N- 1 90.0349 -0.02 + 104.0505 C7H6N- 1 104.0506 -0.74 + 115.0303 C7H3N2- 1 115.0302 0.73 + 118.03 C7H4NO- 1 118.0298 1.6 + 130.0173 C7H2N2O- 1 130.0173 0.23 + 132.0459 C8H6NO- 1 132.0455 2.99 + 145.0777 C9H9N2- 1 145.0771 4.3 + 167.062 C11H7N2- 1 167.0615 2.89 + 171.0568 C10H7N2O- 1 171.0564 2.43 + 191.0612 C13H7N2- 1 191.0615 -1.34 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 50.0037 153705.5 128 + 64.0192 143890.1 119 + 65.9985 1199205.8 999 + 76.0194 125316.3 104 + 89.0147 186718 155 + 90.0349 538156.7 448 + 104.0505 341685.5 284 + 115.0303 483558.6 402 + 118.03 272959.3 227 + 130.0173 530365 441 + 132.0459 179186.6 149 + 145.0777 113997.1 94 + 167.062 241282.3 201 + 171.0568 83383.6 69 + 191.0612 370537.2 308 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003759.txt b/Eawag/MSBNK-Eawag-EQ10003759.txt new file mode 100644 index 00000000000..ec952adc82c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003759.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10003759 +RECORD_TITLE: BI-0178; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100037 +CH$NAME: BI-0178 +CH$NAME: 6,7-dimethoxy-2-methyl-N-(1-phenylcyclopropyl)quinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N3O2 +CH$EXACT_MASS: 335.163376912 +CH$SMILES: COC1=CC2=C(C=C1OC)C(NC1(CC1)C1=CC=CC=C1)=NC(C)=N2 +CH$IUPAC: InChI=1S/C20H21N3O2/c1-13-21-16-12-18(25-3)17(24-2)11-15(16)19(22-13)23-20(9-10-20)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,23) +CH$LINK: PUBCHEM CID:171350400 +CH$LINK: INCHIKEY DZCCAQZCZGYKMP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.046 min +MS$FOCUSED_ION: BASE_PEAK 334.1556 +MS$FOCUSED_ION: PRECURSOR_M/Z 334.1561 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9300000000-be16c14cdf4248e86b4e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 0.68 + 64.0195 C4H2N- 1 64.0193 3.25 + 65.9985 C3NO- 1 65.9985 -0.21 + 89.0148 C5HN2- 1 89.0145 2.9 + 90.0348 C6H4N- 1 90.0349 -1.63 + 115.0302 C7H3N2- 1 115.0302 0.53 + 118.0298 C7H4NO- 1 118.0298 -0.15 + 130.0174 C7H2N2O- 1 130.0173 1.05 + 191.0618 C13H7N2- 1 191.0615 1.78 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 50.0037 256009.8 178 + 64.0195 183478.6 128 + 65.9985 1430484.8 999 + 89.0148 119143.1 83 + 90.0348 389227.9 271 + 115.0302 471537.8 329 + 118.0298 176813.6 123 + 130.0174 169645.2 118 + 191.0618 100938.2 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003801.txt b/Eawag/MSBNK-Eawag-EQ10003801.txt new file mode 100644 index 00000000000..e01c090f2b5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003801.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10003801 +RECORD_TITLE: BI-1347; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100038 +CH$NAME: BI-1347 +CH$NAME: 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H20N4O +CH$EXACT_MASS: 356.16371126 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=CN=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3 +CH$LINK: PUBCHEM CID:132180482 +CH$LINK: INCHIKEY WULUGQONDYDNKY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 357.1706 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0009000000-6ce92b60ff0bcf48a138 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 357.1708 C22H21N4O+ 1 357.171 -0.5 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 357.1708 237011008 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003802.txt b/Eawag/MSBNK-Eawag-EQ10003802.txt new file mode 100644 index 00000000000..8cc980f227a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003802.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10003802 +RECORD_TITLE: BI-1347; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100038 +CH$NAME: BI-1347 +CH$NAME: 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H20N4O +CH$EXACT_MASS: 356.16371126 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=CN=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3 +CH$LINK: PUBCHEM CID:132180482 +CH$LINK: INCHIKEY WULUGQONDYDNKY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 357.1706 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0009000000-c980cff703155bee70c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 357.171 C22H21N4O+ 1 357.171 0.1 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 357.171 207559936 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003803.txt b/Eawag/MSBNK-Eawag-EQ10003803.txt new file mode 100644 index 00000000000..978cbb0b08c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003803.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10003803 +RECORD_TITLE: BI-1347; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100038 +CH$NAME: BI-1347 +CH$NAME: 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H20N4O +CH$EXACT_MASS: 356.16371126 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=CN=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3 +CH$LINK: PUBCHEM CID:132180482 +CH$LINK: INCHIKEY WULUGQONDYDNKY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 357.1706 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0019000000-88fdb192006ac091c98a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 230.0963 C17H12N+ 1 230.0964 -0.63 + 257.1071 C18H13N2+ 1 257.1073 -1 + 284.1182 C19H14N3+ 2 284.1182 -0.23 + 312.1135 C20H14N3O+ 1 312.1131 1 + 357.1711 C22H21N4O+ 1 357.171 0.19 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 230.0963 589124.2 3 + 257.1071 973806.8 5 + 284.1182 32247692 186 + 312.1135 4166206 24 + 357.1711 173001024 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003804.txt b/Eawag/MSBNK-Eawag-EQ10003804.txt new file mode 100644 index 00000000000..b5d4b0d9ceb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003804.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10003804 +RECORD_TITLE: BI-1347; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100038 +CH$NAME: BI-1347 +CH$NAME: 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H20N4O +CH$EXACT_MASS: 356.16371126 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=CN=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3 +CH$LINK: PUBCHEM CID:132180482 +CH$LINK: INCHIKEY WULUGQONDYDNKY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 357.1706 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0092000000-cbfea6c53690fd0ec613 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.065 C3H8N+ 1 58.0651 -1.96 + 146.0593 C9H8NO+ 2 146.06 -4.86 + 230.0964 C17H12N+ 1 230.0964 0.04 + 256.1125 C19H14N+ 1 256.1121 1.66 + 257.1072 C18H13N2+ 1 257.1073 -0.4 + 272.1184 C20H16O+ 2 272.1196 -4.41 + 284.1182 C19H14N3+ 2 284.1182 -0.23 + 312.113 C20H14N3O+ 1 312.1131 -0.47 + 357.171 C22H21N4O+ 1 357.171 0.1 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 58.065 557319.2 4 + 146.0593 469732.7 3 + 230.0964 5405564 44 + 256.1125 2759988.5 22 + 257.1072 6511069 53 + 272.1184 820188.6 6 + 284.1182 121499072 999 + 312.113 2406095.2 19 + 357.171 36641748 301 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003805.txt b/Eawag/MSBNK-Eawag-EQ10003805.txt new file mode 100644 index 00000000000..719960f48bf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003805.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10003805 +RECORD_TITLE: BI-1347; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100038 +CH$NAME: BI-1347 +CH$NAME: 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H20N4O +CH$EXACT_MASS: 356.16371126 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=CN=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3 +CH$LINK: PUBCHEM CID:132180482 +CH$LINK: INCHIKEY WULUGQONDYDNKY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 357.1706 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0090000000-dd8dd1bb179fbfe19a3f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 1.58 + 128.0493 C9H6N+ 1 128.0495 -1.17 + 146.0596 C9H8NO+ 1 146.06 -3.3 + 203.0851 C16H11+ 1 203.0855 -2.34 + 216.0814 C16H10N+ 1 216.0808 3.05 + 217.0889 C16H11N+ 1 217.0886 1.15 + 230.0964 C17H12N+ 1 230.0964 0.1 + 241.0885 C18H11N+ 1 241.0886 -0.58 + 242.0843 C17H10N2+ 1 242.0838 1.84 + 255.0919 C18H11N2+ 1 255.0917 0.94 + 256.1128 C19H14N+ 1 256.1121 2.85 + 257.1074 C18H13N2+ 1 257.1073 0.31 + 272.1187 C20H16O+ 2 272.1196 -3.29 + 282.1025 C19H12N3+ 1 282.1026 -0.25 + 283.11 C19H13N3+ 1 283.1104 -1.26 + 284.1182 C19H14N3+ 2 284.1182 -0.01 + 357.1698 C22H21N4O+ 1 357.171 -3.32 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 58.0652 455492.1 4 + 128.0493 1180897.8 10 + 146.0596 2067794.6 18 + 203.0851 392712.5 3 + 216.0814 650757.1 5 + 217.0889 1127592.2 10 + 230.0964 15786116 143 + 241.0885 1359947.8 12 + 242.0843 409469.6 3 + 255.0919 1591579.8 14 + 256.1128 2885411.8 26 + 257.1074 11160619 101 + 272.1187 865446.7 7 + 282.1025 493979.8 4 + 283.11 587083.2 5 + 284.1182 109968192 999 + 357.1698 1830769.2 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003806.txt b/Eawag/MSBNK-Eawag-EQ10003806.txt new file mode 100644 index 00000000000..c891be10654 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003806.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10003806 +RECORD_TITLE: BI-1347; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100038 +CH$NAME: BI-1347 +CH$NAME: 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H20N4O +CH$EXACT_MASS: 356.16371126 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=CN=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3 +CH$LINK: PUBCHEM CID:132180482 +CH$LINK: INCHIKEY WULUGQONDYDNKY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 357.1706 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0190000000-af4cfece0dfdfcddf4aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.065 C3H8N+ 1 58.0651 -2.49 + 103.0542 C8H7+ 1 103.0542 -0.62 + 128.0494 C9H6N+ 1 128.0495 -0.69 + 129.0448 C8H5N2+ 1 129.0447 0.65 + 146.0599 C9H8NO+ 1 146.06 -0.79 + 168.0676 C11H8N2+ 1 168.0682 -3.43 + 202.078 C16H10+ 1 202.0777 1.71 + 203.0856 C16H11+ 1 203.0855 0.51 + 204.0809 C15H10N+ 1 204.0808 0.69 + 205.0882 C15H11N+ 1 205.0886 -1.76 + 216.0804 C16H10N+ 1 216.0808 -1.89 + 217.0893 C16H11N+ 1 217.0886 3.05 + 229.0892 C17H11N+ 1 229.0886 2.49 + 230.0963 C17H12N+ 1 230.0964 -0.43 + 240.0797 C18H10N+ 1 240.0808 -4.67 + 241.0889 C18H11N+ 1 241.0886 1.25 + 244.0991 C17H12N2+ 1 244.0995 -1.65 + 255.0916 C18H11N2+ 1 255.0917 -0.25 + 257.1071 C18H13N2+ 1 257.1073 -0.88 + 267.0918 C19H11N2+ 1 267.0917 0.4 + 283.1107 C19H13N3+ 2 283.1104 1.21 + 284.1181 C19H14N3+ 1 284.1182 -0.33 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 58.065 296812 5 + 103.0542 428601.3 7 + 128.0494 5168479.5 88 + 129.0448 316867.2 5 + 146.0599 6362116.5 109 + 168.0676 657445.9 11 + 202.078 3244004.2 55 + 203.0856 1752084 30 + 204.0809 880682 15 + 205.0882 1202737.9 20 + 216.0804 1942982.9 33 + 217.0893 2540167.8 43 + 229.0892 835330.2 14 + 230.0963 22015140 377 + 240.0797 463945.2 7 + 241.0889 3590516.8 61 + 244.0991 1395459.1 23 + 255.0916 3867328.2 66 + 257.1071 10837133 185 + 267.0918 889980.7 15 + 283.1107 1305146.8 22 + 284.1181 58292656 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003807.txt b/Eawag/MSBNK-Eawag-EQ10003807.txt new file mode 100644 index 00000000000..86866399b7d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003807.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ10003807 +RECORD_TITLE: BI-1347; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100038 +CH$NAME: BI-1347 +CH$NAME: 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H20N4O +CH$EXACT_MASS: 356.16371126 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=CN=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3 +CH$LINK: PUBCHEM CID:132180482 +CH$LINK: INCHIKEY WULUGQONDYDNKY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 357.1706 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufr-0590000000-259e10af4015257b9be9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.65 + 53.0387 C4H5+ 1 53.0386 2.2 + 75.0232 C6H3+ 1 75.0229 3.23 + 77.0386 C6H5+ 1 77.0386 0.68 + 91.0541 C7H7+ 1 91.0542 -1.76 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 101.0385 C8H5+ 1 101.0386 -0.74 + 103.0543 C8H7+ 1 103.0542 0.27 + 105.0448 C6H5N2+ 1 105.0447 0.93 + 119.0493 C8H7O+ 1 119.0491 1.07 + 128.0494 C9H6N+ 1 128.0495 -0.22 + 129.0449 C8H5N2+ 1 129.0447 1.12 + 146.06 C9H8NO+ 1 146.06 -0.16 + 155.0608 C10H7N2+ 1 155.0604 2.49 + 168.0677 C11H8N2+ 1 168.0682 -2.88 + 176.0623 C14H8+ 1 176.0621 1.58 + 178.0785 C14H10+ 1 178.0777 4.5 + 189.0696 C15H9+ 1 189.0699 -1.27 + 202.0777 C16H10+ 1 202.0777 0.13 + 204.0812 C15H10N+ 1 204.0808 2.18 + 205.0886 C15H11N+ 1 205.0886 -0.12 + 214.0659 C16H8N+ 1 214.0651 3.69 + 216.0802 C16H10N+ 1 216.0808 -2.67 + 217.0888 C16H11N+ 1 217.0886 0.87 + 227.073 C17H9N+ 1 227.073 0.2 + 228.0803 C17H10N+ 1 228.0808 -2.13 + 229.0887 C17H11N+ 1 229.0886 0.56 + 230.0966 C17H12N+ 1 230.0964 0.7 + 240.0805 C18H10N+ 1 240.0808 -1.17 + 242.0829 C17H10N2+ 1 242.0838 -4.02 + 255.0917 C18H11N2+ 1 255.0917 0.17 + 257.1074 C18H13N2+ 1 257.1073 0.19 + 282.1027 C19H12N3+ 2 282.1026 0.4 + 284.1186 C19H14N3+ 2 284.1182 1.38 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 51.023 475772.8 20 + 53.0387 531054.7 23 + 75.0232 597934.1 25 + 77.0386 2787761.2 120 + 91.0541 1056610.2 45 + 95.0491 2163054.8 93 + 101.0385 1643213.5 71 + 103.0543 1089733.6 47 + 105.0448 895657.1 38 + 119.0493 1263380.6 54 + 128.0494 14100225 611 + 129.0449 3101178.5 134 + 146.06 13040906 565 + 155.0608 712754.7 30 + 168.0677 710660.5 30 + 176.0623 604340 26 + 178.0785 1046998.4 45 + 189.0696 692245.8 30 + 202.0777 23037146 999 + 204.0812 3676954.2 159 + 205.0886 456822.2 19 + 214.0659 777905.9 33 + 216.0802 2690387.2 116 + 217.0888 3161811 137 + 227.073 779205.2 33 + 228.0803 3750780.2 162 + 229.0887 3223608.5 139 + 230.0966 9348731 405 + 240.0805 1167043.1 50 + 242.0829 2100332.5 91 + 255.0917 6555656 284 + 257.1074 2945662 127 + 282.1027 2344902.2 101 + 284.1186 3759328 163 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003808.txt b/Eawag/MSBNK-Eawag-EQ10003808.txt new file mode 100644 index 00000000000..46f07d0ddc2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003808.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Eawag-EQ10003808 +RECORD_TITLE: BI-1347; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100038 +CH$NAME: BI-1347 +CH$NAME: 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H20N4O +CH$EXACT_MASS: 356.16371126 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=CN=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3 +CH$LINK: PUBCHEM CID:132180482 +CH$LINK: INCHIKEY WULUGQONDYDNKY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 357.1706 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fb9-4790000000-4d20f515a8d0f2108689 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.5 + 53.0386 C4H5+ 1 53.0386 0.83 + 75.0229 C6H3+ 1 75.0229 0.08 + 77.0385 C6H5+ 1 77.0386 -0.61 + 89.0383 C7H5+ 1 89.0386 -2.9 + 91.0542 C7H7+ 1 91.0542 -0.83 + 95.0491 C6H7O+ 1 95.0491 -0.79 + 101.0385 C8H5+ 1 101.0386 -0.29 + 102.0338 C7H4N+ 1 102.0338 -0.69 + 102.0469 C8H6+ 1 102.0464 4.59 + 103.0544 C8H7+ 1 103.0542 1.45 + 105.0447 C6H5N2+ 1 105.0447 -0.23 + 119.0492 C8H7O+ 1 119.0491 0.68 + 127.054 C10H7+ 1 127.0542 -1.51 + 128.0495 C9H6N+ 1 128.0495 0.14 + 128.0615 C10H8+ 1 128.0621 -4.53 + 129.0447 C8H5N2+ 1 129.0447 -0.42 + 130.0401 C7H4N3+ 1 130.04 0.79 + 146.0598 C9H8NO+ 1 146.06 -1.31 + 151.0539 C12H7+ 1 151.0542 -2.49 + 152.062 C12H8+ 1 152.0621 -0.65 + 155.0605 C10H7N2+ 1 155.0604 0.62 + 169.0645 C12H9O+ 1 169.0648 -2.02 + 176.0616 C14H8+ 1 176.0621 -2.84 + 178.0783 C14H10+ 1 178.0777 3.39 + 189.0704 C15H9+ 1 189.0699 3.01 + 190.0647 C14H8N+ 1 190.0651 -2.28 + 200.0621 C16H8+ 1 200.0621 0.48 + 201.0706 C16H9+ 1 201.0699 3.38 + 202.0778 C16H10+ 1 202.0777 0.28 + 204.0804 C15H10N+ 1 204.0808 -2 + 216.0807 C16H10N+ 1 216.0808 -0.55 + 217.088 C16H11N+ 1 217.0886 -2.86 + 219.0804 C16H11O+ 1 219.0804 -0.2 + 227.0727 C17H9N+ 1 227.073 -1.14 + 228.0808 C17H10N+ 1 228.0808 0.01 + 229.0875 C17H11N+ 1 229.0886 -4.64 + 230.0963 C17H12N+ 1 230.0964 -0.76 + 240.0815 C18H10N+ 1 240.0808 3.02 + 255.0919 C18H11N2+ 1 255.0917 0.94 + 282.1032 C19H12N3+ 2 282.1026 2.13 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 51.023 2511763.8 114 + 53.0386 1235960.5 56 + 75.0229 5147052.5 234 + 77.0385 7211845 327 + 89.0383 409719.3 18 + 91.0542 1578415.9 71 + 95.0491 5321408 241 + 101.0385 5182277.5 235 + 102.0338 651971 29 + 102.0469 516611.3 23 + 103.0544 842321.3 38 + 105.0447 1744206.5 79 + 119.0492 3293826.5 149 + 127.054 747933.9 34 + 128.0495 9334901 424 + 128.0615 671802.6 30 + 129.0447 5203410 236 + 130.0401 593651.8 26 + 146.0598 4883315 222 + 151.0539 758875.8 34 + 152.062 658042 29 + 155.0605 387213.5 17 + 169.0645 508535.9 23 + 176.0616 2889228.5 131 + 178.0783 966745.1 43 + 189.0704 1776215.8 80 + 190.0647 496250.2 22 + 200.0621 2331897 106 + 201.0706 3715264 168 + 202.0778 21969328 999 + 204.0804 2562380.2 116 + 216.0807 1752066.6 79 + 217.088 531072.3 24 + 219.0804 980797.5 44 + 227.0727 2931733.5 133 + 228.0808 4984858.5 226 + 229.0875 1036163.6 47 + 230.0963 1098914.2 49 + 240.0815 771312.1 35 + 255.0919 2444933.5 111 + 282.1032 364955.8 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ10003809.txt b/Eawag/MSBNK-Eawag-EQ10003809.txt new file mode 100644 index 00000000000..f77b1955de8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10003809.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ10003809 +RECORD_TITLE: BI-1347; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100038 +CH$NAME: BI-1347 +CH$NAME: 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H20N4O +CH$EXACT_MASS: 356.16371126 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=CN=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3 +CH$LINK: PUBCHEM CID:132180482 +CH$LINK: INCHIKEY WULUGQONDYDNKY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-386 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 357.1706 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fb9-9860000000-d68fbf73f75a22d76d59 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.14 + 53.0385 C4H5+ 1 53.0386 -1.76 + 75.0229 C6H3+ 1 75.0229 -0.53 + 77.0385 C6H5+ 1 77.0386 -0.9 + 89.0388 C7H5+ 1 89.0386 2.33 + 91.0543 C7H7+ 1 91.0542 0.34 + 95.049 C6H7O+ 1 95.0491 -1.51 + 101.0385 C8H5+ 1 101.0386 -0.29 + 102.0337 C7H4N+ 1 102.0338 -0.92 + 102.0467 C8H6+ 1 102.0464 2.72 + 105.0446 C6H5N2+ 1 105.0447 -0.82 + 115.0547 C9H7+ 1 115.0542 3.96 + 119.0492 C8H7O+ 1 119.0491 0.36 + 126.0464 C10H6+ 1 126.0464 0.16 + 127.0418 C9H5N+ 1 127.0417 1.21 + 128.0497 C9H6N+ 1 128.0495 1.45 + 129.0449 C8H5N2+ 1 129.0447 1 + 130.0402 C7H4N3+ 1 130.04 1.73 + 146.0601 C9H8NO+ 1 146.06 0.67 + 151.0541 C12H7+ 1 151.0542 -0.57 + 152.062 C12H8+ 1 152.0621 -0.05 + 169.0648 C12H9O+ 1 169.0648 -0.21 + 176.062 C14H8+ 1 176.0621 -0.42 + 178.0777 C14H10+ 1 178.0777 -0.13 + 189.0703 C15H9+ 1 189.0699 2.2 + 190.0654 C14H8N+ 1 190.0651 1.26 + 200.062 C16H8+ 1 200.0621 -0.28 + 202.0781 C16H10+ 1 202.0777 1.94 + 204.0805 C15H10N+ 1 204.0808 -1.55 + 214.0643 C16H8N+ 1 214.0651 -4.08 + 216.0808 C16H10N+ 1 216.0808 0.29 + 219.0804 C16H11O+ 1 219.0804 -0.13 + 227.0722 C17H9N+ 1 227.073 -3.36 + 228.0806 C17H10N+ 1 228.0808 -0.66 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 51.0229 6403563 487 + 53.0385 1748178.9 133 + 75.0229 13118664 999 + 77.0385 6265207.5 477 + 89.0388 939620.3 71 + 91.0543 1372289 104 + 95.049 7254947.5 552 + 101.0385 3017467.2 229 + 102.0337 854883.9 65 + 102.0467 1082920.2 82 + 105.0446 2764988 210 + 115.0547 350765.2 26 + 119.0492 2648181.5 201 + 126.0464 822104.2 62 + 127.0418 621829.1 47 + 128.0497 2720326 207 + 129.0449 4443615.5 338 + 130.0402 1090210.5 83 + 146.0601 1257950.8 95 + 151.0541 609835.6 46 + 152.062 2694344.8 205 + 169.0648 1851060.1 140 + 176.062 5154488 392 + 178.0777 572860.2 43 + 189.0703 1215597 92 + 190.0654 625145.6 47 + 200.062 8628030 657 + 202.0781 8971767 683 + 204.0805 630058.2 47 + 214.0643 1604823.2 122 + 216.0808 790034.1 60 + 219.0804 2012741.9 153 + 227.0722 2981548.2 227 + 228.0806 1573148.5 119 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004001.txt b/Eawag/MSBNK-Eawag-EQ10004001.txt new file mode 100644 index 00000000000..dfa85f3cc37 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004001.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10004001 +RECORD_TITLE: BI-2492; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100040 +CH$NAME: BI-2492 +CH$NAME: (4R)-4-[(1S)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15+/m0/s1 +CH$LINK: PUBCHEM CID:171350409 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-DZGCQCFKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.073 min +MS$FOCUSED_ION: BASE_PEAK 424.1861 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000900000-768bce8899d652503987 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 313.1181 C17H17N2O4+ 1 313.1183 -0.52 + 424.1865 C23H26N3O5+ 1 424.1867 -0.45 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 313.1181 91020872 106 + 424.1865 853687296 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004002.txt b/Eawag/MSBNK-Eawag-EQ10004002.txt new file mode 100644 index 00000000000..d2be91791a7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004002.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10004002 +RECORD_TITLE: BI-2492; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100040 +CH$NAME: BI-2492 +CH$NAME: (4R)-4-[(1S)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15+/m0/s1 +CH$LINK: PUBCHEM CID:171350409 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-DZGCQCFKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.073 min +MS$FOCUSED_ION: BASE_PEAK 424.1861 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0009100000-5e73d4b1f4a7d3b4785d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 112.0756 C6H10NO+ 1 112.0757 -1.16 + 252.0887 C15H12N2O2+ 1 252.0893 -2.52 + 280.085 C16H12N2O3+ 1 280.0842 2.86 + 298.0945 C16H14N2O4+ 1 298.0948 -0.87 + 313.1183 C17H17N2O4+ 1 313.1183 0.06 + 424.1867 C23H26N3O5+ 1 424.1867 0.12 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 112.0756 7451387.5 9 + 252.0887 2401109.5 3 + 280.085 2781339.2 3 + 298.0945 6310460.5 7 + 313.1183 797623808 999 + 424.1867 91549040 114 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004003.txt b/Eawag/MSBNK-Eawag-EQ10004003.txt new file mode 100644 index 00000000000..769010e74f3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004003.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10004003 +RECORD_TITLE: BI-2492; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100040 +CH$NAME: BI-2492 +CH$NAME: (4R)-4-[(1S)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15+/m0/s1 +CH$LINK: PUBCHEM CID:171350409 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-DZGCQCFKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.073 min +MS$FOCUSED_ION: BASE_PEAK 424.1861 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0079000000-92d372ab53536dd5c2c6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 112.0756 C6H10NO+ 1 112.0757 -0.62 + 224.0946 C14H12N2O+ 1 224.0944 0.97 + 251.0821 C15H11N2O2+ 1 251.0815 2.38 + 252.0893 C15H12N2O2+ 1 252.0893 -0.28 + 253.094 C12H15NO5+ 1 253.0945 -1.97 + 267.0768 C15H11N2O3+ 1 267.0764 1.42 + 268.0845 C15H12N2O3+ 1 268.0842 0.92 + 269.0915 C15H13N2O3+ 1 269.0921 -2.08 + 279.0765 C16H11N2O3+ 1 279.0764 0.29 + 280.0841 C16H12N2O3+ 1 280.0842 -0.63 + 281.0925 C16H13N2O3+ 1 281.0921 1.51 + 282.0993 C16H14N2O3+ 1 282.0999 -2.11 + 283.0714 C15H11N2O4+ 1 283.0713 0.26 + 297.0868 C16H13N2O4+ 1 297.087 -0.73 + 298.0942 C16H14N2O4+ 1 298.0948 -1.89 + 313.1183 C17H17N2O4+ 1 313.1183 0.06 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 112.0756 3380461.2 7 + 224.0946 8449868 17 + 251.0821 5727869.5 11 + 252.0893 150293488 313 + 253.094 2631260 5 + 267.0768 15996617 33 + 268.0845 7913836 16 + 269.0915 10894927 22 + 279.0765 9159352 19 + 280.0841 38505624 80 + 281.0925 3291644.2 6 + 282.0993 3176079.2 6 + 283.0714 71355352 148 + 297.0868 43512464 90 + 298.0942 30301498 63 + 313.1183 479240640 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004004.txt b/Eawag/MSBNK-Eawag-EQ10004004.txt new file mode 100644 index 00000000000..625f73d26d7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004004.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10004004 +RECORD_TITLE: BI-2492; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100040 +CH$NAME: BI-2492 +CH$NAME: (4R)-4-[(1S)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15+/m0/s1 +CH$LINK: PUBCHEM CID:171350409 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-DZGCQCFKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.073 min +MS$FOCUSED_ION: BASE_PEAK 424.1861 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ul0-0090000000-4276ab75ba31dd5f8913 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 222.0783 C14H10N2O+ 1 222.0788 -2.27 + 223.0865 C14H11N2O+ 1 223.0866 -0.26 + 224.0942 C14H12N2O+ 1 224.0944 -1.07 + 237.0653 C14H9N2O2+ 1 237.0659 -2.42 + 238.0743 C14H10N2O2+ 1 238.0737 2.66 + 250.0731 C15H10N2O2+ 1 250.0737 -2.5 + 251.0819 C15H11N2O2+ 1 251.0815 1.72 + 252.0892 C15H12N2O2+ 1 252.0893 -0.58 + 254.0674 C14H10N2O3+ 1 254.0686 -4.54 + 255.0763 C14H11N2O3+ 1 255.0764 -0.56 + 267.0761 C15H11N2O3+ 1 267.0764 -1.21 + 268.0841 C15H12N2O3+ 1 268.0842 -0.45 + 269.0921 C15H13N2O3+ 1 269.0921 0.07 + 279.0765 C16H11N2O3+ 1 279.0764 0.4 + 281.0557 C15H9N2O4+ 1 281.0557 0.02 + 281.0908 C16H13N2O3+ 1 281.0921 -4.36 + 282.1003 C16H14N2O3+ 1 282.0999 1.46 + 283.0713 C15H11N2O4+ 1 283.0713 -0.28 + 297.087 C16H13N2O4+ 1 297.087 -0.01 + 298.0936 C16H14N2O4+ 1 298.0948 -4.15 + 313.1185 C17H17N2O4+ 1 313.1183 0.55 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 222.0783 11302749 57 + 223.0865 52112816 267 + 224.0942 62437688 320 + 237.0653 2609941.5 13 + 238.0743 2310649.8 11 + 250.0731 3558354.5 18 + 251.0819 20602242 105 + 252.0892 194691520 999 + 254.0674 5855154 30 + 255.0763 13507170 69 + 267.0761 27274766 139 + 268.0841 17462700 89 + 269.0921 19369546 99 + 279.0765 45302328 232 + 281.0557 5274544 27 + 281.0908 2584086 13 + 282.1003 2037063.2 10 + 283.0713 138160944 708 + 297.087 75357496 386 + 298.0936 9056687 46 + 313.1185 48496060 248 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004005.txt b/Eawag/MSBNK-Eawag-EQ10004005.txt new file mode 100644 index 00000000000..1670576bdf4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004005.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ10004005 +RECORD_TITLE: BI-2492; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100040 +CH$NAME: BI-2492 +CH$NAME: (4R)-4-[(1S)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15+/m0/s1 +CH$LINK: PUBCHEM CID:171350409 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-DZGCQCFKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.073 min +MS$FOCUSED_ION: BASE_PEAK 424.1861 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fl0-0090000000-81919e2a5db126f7bee9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 184.0632 C11H8N2O+ 1 184.0631 0.37 + 193.0753 C13H9N2+ 1 193.076 -3.6 + 194.084 C13H10N2+ 1 194.0838 0.76 + 195.092 C13H11N2+ 1 195.0917 1.63 + 197.071 C12H9N2O+ 1 197.0709 0.3 + 210.0793 C13H10N2O+ 1 210.0788 2.33 + 212.0585 C12H8N2O2+ 1 212.058 2.15 + 213.0653 C12H9N2O2+ 1 213.0659 -2.64 + 221.0706 C14H9N2O+ 1 221.0709 -1.4 + 222.0785 C14H10N2O+ 1 222.0788 -1.03 + 223.0865 C14H11N2O+ 1 223.0866 -0.54 + 224.0943 C14H12N2O+ 1 224.0944 -0.52 + 225.0653 C13H9N2O2+ 1 225.0659 -2.44 + 226.0733 C13H10N2O2+ 1 226.0737 -1.6 + 237.066 C14H9N2O2+ 1 237.0659 0.73 + 239.0461 C13H7N2O3+ 1 239.0451 3.98 + 239.0815 C14H11N2O2+ 1 239.0815 -0.14 + 250.0733 C15H10N2O2+ 1 250.0737 -1.4 + 251.0813 C15H11N2O2+ 1 251.0815 -0.65 + 252.0892 C15H12N2O2+ 1 252.0893 -0.4 + 253.0611 C14H9N2O3+ 1 253.0608 1.4 + 253.0941 C12H15NO5+ 1 253.0945 -1.61 + 254.0685 C14H10N2O3+ 1 254.0686 -0.52 + 255.076 C14H11N2O3+ 1 255.0764 -1.64 + 257.0557 C13H9N2O4+ 1 257.0557 0.09 + 265.0603 C15H9N2O3+ 1 265.0608 -1.93 + 267.0763 C15H11N2O3+ 1 267.0764 -0.41 + 268.0834 C15H12N2O3+ 1 268.0842 -3.3 + 269.0575 C17H7N3O+ 1 269.0584 -3.39 + 269.0918 C15H13N2O3+ 1 269.0921 -0.83 + 279.0763 C16H11N2O3+ 1 279.0764 -0.26 + 281.0559 C15H9N2O4+ 1 281.0557 0.67 + 283.0713 C15H11N2O4+ 1 283.0713 -0.18 + 297.0866 C16H13N2O4+ 1 297.087 -1.14 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 184.0632 3973899.5 22 + 193.0753 1995679.4 11 + 194.084 5087994 28 + 195.092 3289788.8 18 + 197.071 2565391.5 14 + 210.0793 8836644 49 + 212.0585 5226174 29 + 213.0653 4173045.8 23 + 221.0706 17644670 98 + 222.0785 13632079 75 + 223.0865 179434912 999 + 224.0943 55323632 308 + 225.0653 3170473 17 + 226.0733 11589295 64 + 237.066 9474247 52 + 239.0461 4064865.5 22 + 239.0815 5412594 30 + 250.0733 2302307.5 12 + 251.0813 39128164 217 + 252.0892 55591184 309 + 253.0611 3200504.2 17 + 253.0941 1869534.2 10 + 254.0685 37809948 210 + 255.076 29257638 162 + 257.0557 4644821 25 + 265.0603 3526870 19 + 267.0763 35274960 196 + 268.0834 4996185.5 27 + 269.0575 2601804.8 14 + 269.0918 16493452 91 + 279.0763 42651888 237 + 281.0559 37422364 208 + 283.0713 98923872 550 + 297.0866 50954416 283 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004006.txt b/Eawag/MSBNK-Eawag-EQ10004006.txt new file mode 100644 index 00000000000..6d17b64afee --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004006.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-Eawag-EQ10004006 +RECORD_TITLE: BI-2492; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100040 +CH$NAME: BI-2492 +CH$NAME: (4R)-4-[(1S)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15+/m0/s1 +CH$LINK: PUBCHEM CID:171350409 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-DZGCQCFKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.073 min +MS$FOCUSED_ION: BASE_PEAK 424.1861 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0190000000-f10649e07c0f25d7e320 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0446 C7H5N2+ 1 117.0447 -1.05 + 118.0527 C7H6N2+ 1 118.0525 1.1 + 145.0395 C8H5N2O+ 1 145.0396 -1.21 + 181.0757 C12H9N2+ 1 181.076 -1.82 + 182.0605 C12H8NO+ 1 182.06 2.67 + 183.0556 C11H7N2O+ 1 183.0553 1.61 + 184.0633 C11H8N2O+ 1 184.0631 0.86 + 185.0704 C11H9N2O+ 1 185.0709 -2.76 + 193.0752 C13H9N2+ 1 193.076 -4.31 + 194.0839 C13H10N2+ 1 194.0838 0.45 + 195.0915 C13H11N2+ 1 195.0917 -1.03 + 196.0756 C13H10NO+ 1 196.0757 -0.51 + 197.0706 C12H9N2O+ 1 197.0709 -1.95 + 205.0751 C14H9N2+ 1 205.076 -4.64 + 208.0631 C13H8N2O+ 1 208.0631 -0.24 + 209.0706 C13H9N2O+ 1 209.0709 -1.62 + 210.0788 C13H10N2O+ 1 210.0788 0.15 + 212.0575 C12H8N2O2+ 1 212.058 -2.52 + 213.0659 C12H9N2O2+ 1 213.0659 0.15 + 221.0709 C14H9N2O+ 1 221.0709 -0.01 + 222.0791 C14H10N2O+ 1 222.0788 1.44 + 223.0865 C14H11N2O+ 1 223.0866 -0.2 + 224.0938 C14H12N2O+ 1 224.0944 -2.7 + 225.0658 C13H9N2O2+ 1 225.0659 -0.13 + 226.0737 C13H10N2O2+ 1 226.0737 -0.05 + 236.0586 C14H8N2O2+ 1 236.058 2.59 + 237.0662 C14H9N2O2+ 1 237.0659 1.31 + 239.045 C13H7N2O3+ 1 239.0451 -0.68 + 239.0807 C14H11N2O2+ 1 239.0815 -3.21 + 249.0655 C15H9N2O2+ 1 249.0659 -1.24 + 251.0817 C15H11N2O2+ 1 251.0815 0.93 + 254.0688 C14H10N2O3+ 1 254.0686 0.63 + 255.0764 C14H11N2O3+ 1 255.0764 0.1 + 257.0555 C13H9N2O4+ 1 257.0557 -0.86 + 265.061 C15H9N2O3+ 1 265.0608 0.72 + 267.0766 C15H11N2O3+ 1 267.0764 0.74 + 269.0573 C17H7N3O+ 1 269.0584 -3.96 + 269.0921 C15H13N2O3+ 1 269.0921 0.19 + 279.0764 C16H11N2O3+ 1 279.0764 0.07 + 281.0558 C15H9N2O4+ 1 281.0557 0.56 + 283.0713 C15H11N2O4+ 1 283.0713 0.04 + 297.0872 C16H13N2O4+ 1 297.087 0.81 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 117.0446 4662351 26 + 118.0527 1236253.1 6 + 145.0395 4551692 25 + 181.0757 6623493 37 + 182.0605 2512752 14 + 183.0556 1975239.8 11 + 184.0633 16635793 93 + 185.0704 3077590.2 17 + 193.0752 7505886 42 + 194.0839 7127614.5 40 + 195.0915 3056551.8 17 + 196.0756 3748267 21 + 197.0706 10328031 57 + 205.0751 5275272.5 29 + 208.0631 5786133 32 + 209.0706 11015652 61 + 210.0788 10577586 59 + 212.0575 19451698 109 + 213.0659 9196819 51 + 221.0709 21923228 123 + 222.0791 4737943.5 26 + 223.0865 177916000 999 + 224.0938 13197842 74 + 225.0658 5938338.5 33 + 226.0737 46429476 260 + 236.0586 5714159.5 32 + 237.0662 14821449 83 + 239.045 10941491 61 + 239.0807 4289168 24 + 249.0655 3111514.8 17 + 251.0817 28495878 160 + 254.0688 40706940 228 + 255.0764 14939987 83 + 257.0555 9692206 54 + 265.061 6471641 36 + 267.0766 21606166 121 + 269.0573 2907839 16 + 269.0921 4769066.5 26 + 279.0764 13279001 74 + 281.0558 39902900 224 + 283.0713 27136098 152 + 297.0872 13441441 75 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004007.txt b/Eawag/MSBNK-Eawag-EQ10004007.txt new file mode 100644 index 00000000000..0c00711f1cd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004007.txt @@ -0,0 +1,148 @@ +ACCESSION: MSBNK-Eawag-EQ10004007 +RECORD_TITLE: BI-2492; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100040 +CH$NAME: BI-2492 +CH$NAME: (4R)-4-[(1S)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15+/m0/s1 +CH$LINK: PUBCHEM CID:171350409 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-DZGCQCFKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.073 min +MS$FOCUSED_ION: BASE_PEAK 424.1861 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05is-0950000000-d09cdc1954c0944851ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.27 + 78.0338 C5H4N+ 1 78.0338 0.27 + 90.0336 C6H4N+ 1 90.0338 -2.88 + 91.0421 C6H5N+ 1 91.0417 4.73 + 92.0494 C6H6N+ 1 92.0495 -0.6 + 96.0445 C5H6NO+ 1 96.0444 1.65 + 104.0495 C7H6N+ 1 104.0495 0.38 + 117.0446 C7H5N2+ 1 117.0447 -1.18 + 118.0525 C7H6N2+ 1 118.0525 -0.84 + 120.0446 C7H6NO+ 1 120.0444 1.41 + 127.0541 C10H7+ 1 127.0542 -0.85 + 128.0493 C9H6N+ 1 128.0495 -1.17 + 129.0575 C9H7N+ 1 129.0573 1.57 + 130.0651 C9H8N+ 1 130.0651 -0.31 + 135.0556 C7H7N2O+ 1 135.0553 2.32 + 141.0575 C10H7N+ 1 141.0573 1.43 + 142.0649 C10H8N+ 1 142.0651 -1.58 + 143.0603 C9H7N2+ 1 143.0604 -0.36 + 145.0401 C8H5N2O+ 1 145.0396 2.89 + 152.0619 C12H8+ 1 152.0621 -0.85 + 153.0578 C11H7N+ 1 153.0573 3.07 + 154.0651 C11H8N+ 1 154.0651 -0.1 + 155.0602 C10H7N2+ 1 155.0604 -0.95 + 156.0681 C10H8N2+ 1 156.0682 -0.74 + 166.0657 C12H8N+ 1 166.0651 3.37 + 168.0675 C11H8N2+ 1 168.0682 -4.24 + 169.0764 C11H9N2+ 1 169.076 2.48 + 171.0549 C10H7N2O+ 1 171.0553 -2.11 + 178.0651 C13H8N+ 1 178.0651 0.06 + 181.0758 C12H9N2+ 1 181.076 -1.4 + 182.0601 C12H8NO+ 1 182.06 0.58 + 184.0629 C11H8N2O+ 1 184.0631 -1.29 + 185.0712 C11H9N2O+ 1 185.0709 1.61 + 192.0681 C13H8N2+ 1 192.0682 -0.7 + 193.0758 C13H9N2+ 1 193.076 -0.99 + 194.0832 C13H10N2+ 1 194.0838 -3.33 + 195.0922 C13H11N2+ 1 195.0917 2.81 + 197.0709 C12H9N2O+ 1 197.0709 -0.09 + 205.0758 C14H9N2+ 1 205.076 -1.07 + 207.0555 C13H7N2O+ 1 207.0553 0.92 + 208.063 C13H8N2O+ 1 208.0631 -0.61 + 209.0706 C13H9N2O+ 1 209.0709 -1.84 + 210.0782 C13H10N2O+ 1 210.0788 -2.9 + 212.0577 C12H8N2O2+ 1 212.058 -1.59 + 221.0708 C14H9N2O+ 1 221.0709 -0.43 + 223.0865 C14H11N2O+ 1 223.0866 -0.26 + 225.0663 C13H9N2O2+ 1 225.0659 2.04 + 226.0738 C13H10N2O2+ 1 226.0737 0.42 + 236.0575 C14H8N2O2+ 1 236.058 -2.19 + 237.0654 C14H9N2O2+ 1 237.0659 -1.91 + 257.0553 C13H9N2O4+ 1 257.0557 -1.57 + 265.0606 C15H9N2O3+ 1 265.0608 -0.66 + 281.0567 C15H9N2O4+ 1 281.0557 3.49 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 65.0386 1577862.1 30 + 78.0338 4879951 94 + 90.0336 6014907.5 116 + 91.0421 2173216.8 42 + 92.0494 6010391 116 + 96.0445 5693246 110 + 104.0495 2513771 48 + 117.0446 17167102 333 + 118.0525 3934226.2 76 + 120.0446 2129103.5 41 + 127.0541 2188847.2 42 + 128.0493 3679267.2 71 + 129.0575 4608240 89 + 130.0651 3138350 61 + 135.0556 3438819.2 66 + 141.0575 2134322.8 41 + 142.0649 2908127.2 56 + 143.0603 2226895.5 43 + 145.0401 7904661.5 153 + 152.0619 4576969.5 88 + 153.0578 3342773.2 64 + 154.0651 12045844 234 + 155.0602 18942634 368 + 156.0681 20693434 402 + 166.0657 12315386 239 + 168.0675 3664543.5 71 + 169.0764 21163932 411 + 171.0549 14906140 289 + 178.0651 5168421 100 + 181.0758 21540144 418 + 182.0601 4632603 90 + 184.0629 32334368 628 + 185.0712 5973986 116 + 192.0681 9898390 192 + 193.0758 17487754 339 + 194.0832 2529705 49 + 195.0922 4280757 83 + 197.0709 39300864 763 + 205.0758 13680794 265 + 207.0555 8284030.5 161 + 208.063 13985598 271 + 209.0706 10667253 207 + 210.0782 2788046 54 + 212.0577 14205953 276 + 221.0708 19402410 377 + 223.0865 51391288 999 + 225.0663 15689015 304 + 226.0738 36265232 704 + 236.0575 3565789.5 69 + 237.0654 10035199 195 + 257.0553 2559342.8 49 + 265.0606 2402758.2 46 + 281.0567 2944715 57 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004008.txt b/Eawag/MSBNK-Eawag-EQ10004008.txt new file mode 100644 index 00000000000..420cc427001 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004008.txt @@ -0,0 +1,180 @@ +ACCESSION: MSBNK-Eawag-EQ10004008 +RECORD_TITLE: BI-2492; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100040 +CH$NAME: BI-2492 +CH$NAME: (4R)-4-[(1S)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15+/m0/s1 +CH$LINK: PUBCHEM CID:171350409 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-DZGCQCFKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.073 min +MS$FOCUSED_ION: BASE_PEAK 424.1861 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0aor-1900000000-a7da6ff3e1239c314b98 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.28 + 53.0384 C4H5+ 1 53.0386 -4.06 + 63.023 C5H3+ 1 63.0229 1.46 + 65.0386 C5H5+ 1 65.0386 1.02 + 77.0387 C6H5+ 1 77.0386 1.38 + 78.0338 C5H4N+ 1 78.0338 -0.61 + 79.0417 C5H5N+ 1 79.0417 0.12 + 89.0384 C7H5+ 1 89.0386 -1.96 + 90.0339 C6H4N+ 1 90.0338 1.02 + 91.0419 C6H5N+ 1 91.0417 2.8 + 91.0541 C7H7+ 1 91.0542 -1.17 + 92.0494 C6H6N+ 1 92.0495 -1.1 + 95.0492 C6H7O+ 1 95.0491 0.82 + 96.0444 C5H6NO+ 1 96.0444 -0.02 + 102.0463 C8H6+ 1 102.0464 -1.09 + 104.0497 C7H6N+ 1 104.0495 2.58 + 115.0539 C9H7+ 1 115.0542 -2.87 + 116.0494 C8H6N+ 1 116.0495 -0.57 + 117.0448 C7H5N2+ 1 117.0447 0.38 + 117.0572 C8H7N+ 1 117.0573 -1.01 + 118.0523 C7H6N2+ 1 118.0525 -2.45 + 125.0391 C10H5+ 1 125.0386 3.87 + 126.0461 C10H6+ 1 126.0464 -2.44 + 127.0545 C10H7+ 1 127.0542 2.09 + 128.0494 C9H6N+ 1 128.0495 -0.69 + 129.0574 C9H7N+ 1 129.0573 0.39 + 130.0652 C9H8N+ 1 130.0651 0.51 + 134.0602 C8H8NO+ 1 134.06 1.4 + 135.0555 C7H7N2O+ 1 135.0553 1.87 + 139.0542 C11H7+ 1 139.0542 -0.46 + 140.0492 C10H6N+ 1 140.0495 -1.95 + 141.0568 C10H7N+ 1 141.0573 -3.87 + 142.0524 C9H6N2+ 1 142.0525 -1.34 + 142.0656 C10H8N+ 1 142.0651 3.26 + 143.0606 C9H7N2+ 1 143.0604 1.67 + 145.0396 C8H5N2O+ 1 145.0396 -0.58 + 145.0648 C10H9O+ 1 145.0648 -0.2 + 146.0599 C9H8NO+ 1 146.06 -0.89 + 152.0493 C11H6N+ 1 152.0495 -0.93 + 152.0624 C12H8+ 1 152.0621 2.46 + 153.0573 C11H7N+ 1 153.0573 0.18 + 154.0652 C11H8N+ 1 154.0651 0.69 + 155.0603 C10H7N2+ 1 155.0604 -0.46 + 156.0443 C10H6NO+ 1 156.0444 -0.9 + 156.0679 C10H8N2+ 1 156.0682 -1.72 + 164.049 C12H6N+ 1 164.0495 -2.66 + 165.0581 C12H7N+ 1 165.0573 4.67 + 167.0583 C8H9NO3+ 1 167.0577 3.45 + 168.0679 C11H8N2+ 1 168.0682 -1.52 + 169.0767 C11H9N2+ 1 169.076 4.19 + 170.0603 C11H8NO+ 1 170.06 1.8 + 171.0552 C10H7N2O+ 1 171.0553 -0.5 + 177.058 C13H7N+ 1 177.0573 4.01 + 178.0652 C13H8N+ 1 178.0651 0.57 + 179.0603 C12H7N2+ 1 179.0604 -0.34 + 181.0756 C12H9N2+ 1 181.076 -2.07 + 182.0596 C12H8NO+ 1 182.06 -2.69 + 183.0555 C11H7N2O+ 1 183.0553 1.19 + 184.0627 C11H8N2O+ 1 184.0631 -2.29 + 191.0607 C13H7N2+ 1 191.0604 1.84 + 192.0682 C13H8N2+ 1 192.0682 -0.06 + 193.0761 C13H9N2+ 1 193.076 0.51 + 197.0709 C12H9N2O+ 1 197.0709 -0.25 + 205.076 C14H9N2+ 1 205.076 -0.11 + 208.0631 C13H8N2O+ 1 208.0631 -0.1 + 209.0711 C13H9N2O+ 1 209.0709 0.94 + 221.071 C14H9N2O+ 1 221.0709 0.12 + 223.0873 C14H11N2O+ 1 223.0866 3.36 + 225.0654 C13H9N2O2+ 1 225.0659 -1.89 +PK$NUM_PEAK: 69 +PK$PEAK: m/z int. rel.int. + 51.0229 3481778.8 71 + 53.0384 1308610.1 26 + 63.023 5927179.5 121 + 65.0386 7844601 160 + 77.0387 4597541 93 + 78.0338 12763020 260 + 79.0417 3407740.8 69 + 89.0384 3188613.5 65 + 90.0339 14721996 300 + 91.0419 6322823.5 129 + 91.0541 1905530.5 38 + 92.0494 6370869.5 130 + 95.0492 5203726 106 + 96.0444 9111651 186 + 102.0463 4076190.8 83 + 104.0497 6534699 133 + 115.0539 8832528 180 + 116.0494 6491254 132 + 117.0448 17828026 364 + 117.0572 4739120.5 96 + 118.0523 5361885 109 + 125.0391 1641158.8 33 + 126.0461 2231999 45 + 127.0545 7098444.5 144 + 128.0494 14173314 289 + 129.0574 15498355 316 + 130.0652 9561954 195 + 134.0602 2596918.5 53 + 135.0555 3070233.2 62 + 139.0542 7207202 147 + 140.0492 11301867 230 + 141.0568 7466359 152 + 142.0524 5428650.5 110 + 142.0656 5141381 104 + 143.0606 4182499.5 85 + 145.0396 3637239.5 74 + 145.0648 3322481 67 + 146.0599 2222134.8 45 + 152.0493 3151078.5 64 + 152.0624 4974416 101 + 153.0573 6530982.5 133 + 154.0652 15826731 323 + 155.0603 48918552 999 + 156.0443 2452622 50 + 156.0679 17162718 350 + 164.049 2955601.2 60 + 165.0581 1591032.6 32 + 167.0583 2771407.5 56 + 168.0679 12273090 250 + 169.0767 26072612 532 + 170.0603 4295396.5 87 + 171.0552 20829470 425 + 177.058 2669878.5 54 + 178.0652 3014859.5 61 + 179.0603 16765761 342 + 181.0756 13453602 274 + 182.0596 2453227.8 50 + 183.0555 2788317 56 + 184.0627 9262257 189 + 191.0607 1740048.2 35 + 192.0682 15912677 324 + 193.0761 8685194 177 + 197.0709 27089846 553 + 205.076 7112646.5 145 + 208.0631 6532873 133 + 209.0711 1501782.6 30 + 221.071 5443465.5 111 + 223.0873 3216131 65 + 225.0654 5904315.5 120 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004009.txt b/Eawag/MSBNK-Eawag-EQ10004009.txt new file mode 100644 index 00000000000..25a48d54532 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004009.txt @@ -0,0 +1,154 @@ +ACCESSION: MSBNK-Eawag-EQ10004009 +RECORD_TITLE: BI-2492; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100040 +CH$NAME: BI-2492 +CH$NAME: (4R)-4-[(1S)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15+/m0/s1 +CH$LINK: PUBCHEM CID:171350409 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-DZGCQCFKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.073 min +MS$FOCUSED_ION: BASE_PEAK 424.1861 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0cfu-4900000000-60697646dd0bbb39edbc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.62 + 53.0385 C4H5+ 1 53.0386 -0.54 + 63.0229 C5H3+ 1 63.0229 0.07 + 65.0386 C5H5+ 1 65.0386 -0.15 + 77.0386 C6H5+ 1 77.0386 0.09 + 78.0339 C5H4N+ 1 78.0338 0.37 + 79.0415 C5H5N+ 1 79.0417 -1.72 + 89.0387 C7H5+ 1 89.0386 1.13 + 90.0338 C6H4N+ 1 90.0338 -0.25 + 91.0416 C6H5N+ 1 91.0417 -0.72 + 91.0541 C7H7+ 1 91.0542 -1.5 + 92.0496 C6H6N+ 1 92.0495 1.64 + 95.0493 C6H7O+ 1 95.0491 1.7 + 96.0444 C5H6NO+ 1 96.0444 -0.42 + 102.0463 C8H6+ 1 102.0464 -1.24 + 103.0544 C8H7+ 1 103.0542 1.97 + 104.0495 C7H6N+ 1 104.0495 0.16 + 115.054 C9H7+ 1 115.0542 -2.07 + 116.0496 C8H6N+ 1 116.0495 1.14 + 117.0448 C7H5N2+ 1 117.0447 0.84 + 117.0573 C8H7N+ 1 117.0573 -0.03 + 118.0526 C7H6N2+ 1 118.0525 0.26 + 120.0443 C7H6NO+ 1 120.0444 -0.56 + 125.0387 C10H5+ 1 125.0386 1.25 + 126.046 C10H6+ 1 126.0464 -3.05 + 127.0545 C10H7+ 1 127.0542 1.97 + 128.0494 C9H6N+ 1 128.0495 -0.33 + 129.0573 C9H7N+ 1 129.0573 0.03 + 130.0528 C8H6N2+ 1 130.0525 2.29 + 130.0652 C9H8N+ 1 130.0651 0.75 + 134.0599 C8H8NO+ 1 134.06 -1.22 + 139.0543 C11H7+ 1 139.0542 0.53 + 140.0498 C10H6N+ 1 140.0495 2.41 + 141.0573 C10H7N+ 1 141.0573 -0.19 + 142.0525 C9H6N2+ 1 142.0525 -0.05 + 142.0655 C10H8N+ 1 142.0651 2.29 + 143.0606 C9H7N2+ 1 143.0604 1.67 + 145.065 C10H9O+ 1 145.0648 1.59 + 146.0598 C9H8NO+ 1 146.06 -1.42 + 152.0495 C11H6N+ 1 152.0495 0.27 + 152.0624 C12H8+ 1 152.0621 2.46 + 153.0576 C11H7N+ 1 153.0573 2.08 + 154.0654 C11H8N+ 1 154.0651 1.58 + 155.0603 C10H7N2+ 1 155.0604 -0.26 + 156.0679 C10H8N2+ 1 156.0682 -1.72 + 164.0494 C12H6N+ 1 164.0495 -0.43 + 165.0575 C12H7N+ 1 165.0573 1.07 + 166.0658 C12H8N+ 1 166.0651 3.93 + 168.0679 C11H8N2+ 1 168.0682 -1.79 + 170.0604 C11H8NO+ 1 170.06 2.16 + 171.055 C10H7N2O+ 1 171.0553 -1.93 + 179.0604 C12H7N2+ 1 179.0604 0.35 + 191.0604 C13H7N2+ 1 191.0604 0 + 192.0685 C13H8N2+ 1 192.0682 1.37 + 193.0758 C13H9N2+ 1 193.076 -0.91 + 197.0712 C12H9N2O+ 1 197.0709 1.53 +PK$NUM_PEAK: 56 +PK$PEAK: m/z int. rel.int. + 51.0229 8768393 225 + 53.0385 3457598 88 + 63.0229 20948164 538 + 65.0386 11561241 296 + 77.0386 7160394 183 + 78.0339 15131992 388 + 79.0415 6021014 154 + 89.0387 12512926 321 + 90.0338 18354488 471 + 91.0416 9569734 245 + 91.0541 2612989.5 67 + 92.0496 4311420.5 110 + 95.0493 9958047 255 + 96.0444 13236683 340 + 102.0463 8420339 216 + 103.0544 2253803.2 57 + 104.0495 4905548.5 126 + 115.054 13814649 354 + 116.0496 8959827 230 + 117.0448 9173407 235 + 117.0573 4169133.8 107 + 118.0526 5662530 145 + 120.0443 1831865.2 47 + 125.0387 2394192 61 + 126.046 7713772 198 + 127.0545 3959374.5 101 + 128.0494 21668338 556 + 129.0573 7945234.5 204 + 130.0528 3146810.5 80 + 130.0652 6049709.5 155 + 134.0599 3754748.2 96 + 139.0543 7984752.5 205 + 140.0498 12023212 308 + 141.0573 8616891 221 + 142.0525 5782176.5 148 + 142.0655 3624202 93 + 143.0606 4113088.5 105 + 145.065 4227882.5 108 + 146.0598 2095079.5 53 + 152.0495 5256382.5 135 + 152.0624 2949649.2 75 + 153.0576 4899372 125 + 154.0654 9561754 245 + 155.0603 38891672 999 + 156.0679 5280578.5 135 + 164.0494 5625817.5 144 + 165.0575 2157829.2 55 + 166.0658 4433162 113 + 168.0679 11906322 305 + 170.0604 4284053 110 + 171.055 11056253 283 + 179.0604 11249397 288 + 191.0604 1904649.6 48 + 192.0685 5773550.5 148 + 193.0758 3255366.8 83 + 197.0712 4309301.5 110 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004101.txt b/Eawag/MSBNK-Eawag-EQ10004101.txt new file mode 100644 index 00000000000..d3fea208d87 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004101.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10004101 +RECORD_TITLE: BI-7150; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100041 +CH$NAME: BI-7150 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O4 +CH$EXACT_MASS: 450.22670544 +CH$SMILES: COC1=NC=C(CN2CC3=CC(=CC(OCCCO)=C3C2=O)C2=CN(N=C2)C(C)(C)C)C=C1 +CH$IUPAC: InChI=1S/C25H30N4O4/c1-25(2,3)29-16-20(13-27-29)18-10-19-15-28(14-17-6-7-22(32-4)26-12-17)24(31)23(19)21(11-18)33-9-5-8-30/h6-7,10-13,16,30H,5,8-9,14-15H2,1-4H3 +CH$LINK: PUBCHEM CID:178535402 +CH$LINK: INCHIKEY JDHASEKRUUOCBQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.830 min +MS$FOCUSED_ION: BASE_PEAK 451.2333 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0000900000-1fa3ceda0d5ac1189ee8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 451.2339 C25H31N4O4+ 1 451.234 -0.26 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 451.2339 1259217408 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004102.txt b/Eawag/MSBNK-Eawag-EQ10004102.txt new file mode 100644 index 00000000000..17948a778b7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004102.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10004102 +RECORD_TITLE: BI-7150; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100041 +CH$NAME: BI-7150 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O4 +CH$EXACT_MASS: 450.22670544 +CH$SMILES: COC1=NC=C(CN2CC3=CC(=CC(OCCCO)=C3C2=O)C2=CN(N=C2)C(C)(C)C)C=C1 +CH$IUPAC: InChI=1S/C25H30N4O4/c1-25(2,3)29-16-20(13-27-29)18-10-19-15-28(14-17-6-7-22(32-4)26-12-17)24(31)23(19)21(11-18)33-9-5-8-30/h6-7,10-13,16,30H,5,8-9,14-15H2,1-4H3 +CH$LINK: PUBCHEM CID:178535402 +CH$LINK: INCHIKEY JDHASEKRUUOCBQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.830 min +MS$FOCUSED_ION: BASE_PEAK 451.2333 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0201900000-777f644a4a6ec03dd4eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.06 C7H8NO+ 1 122.06 -0.65 + 284.1396 C16H18N3O2+ 2 284.1394 0.81 + 313.1542 C18H21N2O3+ 1 313.1547 -1.42 + 342.1811 C19H24N3O3+ 2 342.1812 -0.32 + 377.1593 C21H21N4O3+ 1 377.1608 -3.95 + 393.1911 C22H25N4O3+ 1 393.1921 -2.47 + 395.1709 C21H23N4O4+ 1 395.1714 -1.26 + 433.2243 C25H29N4O3+ 1 433.2234 2.09 + 451.2338 C25H31N4O4+ 1 451.234 -0.33 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 122.06 214826000 314 + 284.1396 21024194 30 + 313.1542 4164418.8 6 + 342.1811 118870232 174 + 377.1593 5057696.5 7 + 393.1911 19096744 27 + 395.1709 11555619 16 + 433.2243 38712612 56 + 451.2338 681700800 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004103.txt b/Eawag/MSBNK-Eawag-EQ10004103.txt new file mode 100644 index 00000000000..8f0d3368097 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004103.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10004103 +RECORD_TITLE: BI-7150; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100041 +CH$NAME: BI-7150 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O4 +CH$EXACT_MASS: 450.22670544 +CH$SMILES: COC1=NC=C(CN2CC3=CC(=CC(OCCCO)=C3C2=O)C2=CN(N=C2)C(C)(C)C)C=C1 +CH$IUPAC: InChI=1S/C25H30N4O4/c1-25(2,3)29-16-20(13-27-29)18-10-19-15-28(14-17-6-7-22(32-4)26-12-17)24(31)23(19)21(11-18)33-9-5-8-30/h6-7,10-13,16,30H,5,8-9,14-15H2,1-4H3 +CH$LINK: PUBCHEM CID:178535402 +CH$LINK: INCHIKEY JDHASEKRUUOCBQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.830 min +MS$FOCUSED_ION: BASE_PEAK 451.2333 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-8afdf98320cdf883d616 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.83 + 67.0542 C5H7+ 1 67.0542 -0.36 + 94.0649 C6H8N+ 1 94.0651 -1.93 + 122.0599 C7H8NO+ 1 122.06 -1.08 + 123.0634 C2H9N3O3+ 1 123.0638 -3.34 + 213.1023 C13H13N2O+ 1 213.1022 0.47 + 228.0775 C12H10N3O2+ 2 228.0768 3.06 + 257.0927 C14H13N2O3+ 1 257.0921 2.55 + 284.1392 C16H18N3O2+ 1 284.1394 -0.48 + 285.124 C16H17N2O3+ 1 285.1234 2.28 + 286.1175 C15H16N3O3+ 1 286.1186 -3.84 + 313.1545 C18H21N2O3+ 1 313.1547 -0.45 + 342.1812 C19H24N3O3+ 2 342.1812 -0.14 + 377.1605 C21H21N4O3+ 2 377.1608 -0.87 + 393.192 C22H25N4O3+ 2 393.1921 -0.3 + 395.1706 C21H23N4O4+ 1 395.1714 -1.96 + 433.2246 C25H29N4O3+ 1 433.2234 2.8 + 451.2326 C25H31N4O4+ 1 451.234 -3.17 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 53.0385 8303764 10 + 67.0542 4146886.8 5 + 94.0649 14041521 18 + 122.0599 775588672 999 + 123.0634 5270544 6 + 213.1023 9356852 12 + 228.0775 10541923 13 + 257.0927 17373842 22 + 284.1392 38314052 49 + 285.124 3346898 4 + 286.1175 7714151.5 9 + 313.1545 13275332 17 + 342.1812 58418752 75 + 377.1605 2887733.5 3 + 393.192 5065229.5 6 + 395.1706 2817605.8 3 + 433.2246 4772194 6 + 451.2326 17889488 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004104.txt b/Eawag/MSBNK-Eawag-EQ10004104.txt new file mode 100644 index 00000000000..48b78ee72b7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004104.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10004104 +RECORD_TITLE: BI-7150; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100041 +CH$NAME: BI-7150 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O4 +CH$EXACT_MASS: 450.22670544 +CH$SMILES: COC1=NC=C(CN2CC3=CC(=CC(OCCCO)=C3C2=O)C2=CN(N=C2)C(C)(C)C)C=C1 +CH$IUPAC: InChI=1S/C25H30N4O4/c1-25(2,3)29-16-20(13-27-29)18-10-19-15-28(14-17-6-7-22(32-4)26-12-17)24(31)23(19)21(11-18)33-9-5-8-30/h6-7,10-13,16,30H,5,8-9,14-15H2,1-4H3 +CH$LINK: PUBCHEM CID:178535402 +CH$LINK: INCHIKEY JDHASEKRUUOCBQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.830 min +MS$FOCUSED_ION: BASE_PEAK 451.2333 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-1900000000-958b62af006c97770576 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.11 + 55.0179 C3H3O+ 1 55.0178 1.22 + 65.0385 C5H5+ 1 65.0386 -1.91 + 67.0542 C5H7+ 1 67.0542 -0.93 + 81.0333 C5H5O+ 1 81.0335 -1.89 + 93.0572 C6H7N+ 1 93.0573 -1.56 + 94.0651 C6H8N+ 1 94.0651 -0.55 + 95.0488 C6H7O+ 1 95.0491 -3.76 + 96.0441 C5H6NO+ 1 96.0444 -3.36 + 110.0599 C6H8NO+ 1 110.06 -1.49 + 122.0599 C7H8NO+ 1 122.06 -1.15 + 123.0633 C2H9N3O3+ 1 123.0638 -4.7 + 200.0823 C11H10N3O+ 2 200.0818 2.26 + 213.1023 C13H13N2O+ 1 213.1022 0.18 + 228.0767 C12H10N3O2+ 1 228.0768 -0.41 + 229.0605 C12H9N2O3+ 1 229.0608 -1.24 + 257.091 C14H13N2O3+ 1 257.0921 -3.97 + 284.1385 C16H18N3O2+ 1 284.1394 -2.84 + 285.1232 C16H17N2O3+ 1 285.1234 -0.61 + 286.1176 C15H16N3O3+ 1 286.1186 -3.62 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 53.0385 56585280 67 + 55.0179 2971454.2 3 + 65.0385 3893666 4 + 67.0542 28207086 33 + 81.0333 2432923.5 2 + 93.0572 3963881.2 4 + 94.0651 71811944 85 + 95.0488 5616187 6 + 96.0441 3774640.5 4 + 110.0599 4245285 5 + 122.0599 838009280 999 + 123.0633 6596476 7 + 200.0823 3977795.5 4 + 213.1023 8530147 10 + 228.0767 33018300 39 + 229.0605 6539734 7 + 257.091 10718270 12 + 284.1385 8682176 10 + 285.1232 3511997.5 4 + 286.1176 3761737.8 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004105.txt b/Eawag/MSBNK-Eawag-EQ10004105.txt new file mode 100644 index 00000000000..8584c6abfc1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004105.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10004105 +RECORD_TITLE: BI-7150; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100041 +CH$NAME: BI-7150 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O4 +CH$EXACT_MASS: 450.22670544 +CH$SMILES: COC1=NC=C(CN2CC3=CC(=CC(OCCCO)=C3C2=O)C2=CN(N=C2)C(C)(C)C)C=C1 +CH$IUPAC: InChI=1S/C25H30N4O4/c1-25(2,3)29-16-20(13-27-29)18-10-19-15-28(14-17-6-7-22(32-4)26-12-17)24(31)23(19)21(11-18)33-9-5-8-30/h6-7,10-13,16,30H,5,8-9,14-15H2,1-4H3 +CH$LINK: PUBCHEM CID:178535402 +CH$LINK: INCHIKEY JDHASEKRUUOCBQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.830 min +MS$FOCUSED_ION: BASE_PEAK 451.2333 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-6900000000-03a82d46b36f85be578e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.68 + 55.0177 C3H3O+ 1 55.0178 -2.11 + 65.0385 C5H5+ 1 65.0386 -1.2 + 67.0542 C5H7+ 1 67.0542 -0.36 + 77.0387 C6H5+ 1 77.0386 1.18 + 78.0338 C5H4N+ 1 78.0338 -0.9 + 79.0179 C5H3O+ 1 79.0178 0.58 + 81.0333 C5H5O+ 1 81.0335 -1.8 + 92.0496 C6H6N+ 1 92.0495 1.06 + 93.0574 C6H7N+ 1 93.0573 1.39 + 94.0651 C6H8N+ 1 94.0651 -0.38 + 95.0491 C6H7O+ 1 95.0491 -0.31 + 96.0446 C5H6NO+ 1 96.0444 1.97 + 110.0599 C6H8NO+ 1 110.06 -0.93 + 122.06 C7H8NO+ 1 122.06 -0.58 + 171.0556 C10H7N2O+ 1 171.0553 1.82 + 173.0707 C10H9N2O+ 1 173.0709 -1.43 + 200.0821 C11H10N3O+ 1 200.0818 1.42 + 201.0661 C11H9N2O2+ 1 201.0659 1.38 + 211.0868 C13H11N2O+ 1 211.0866 0.81 + 228.0769 C12H10N3O2+ 1 228.0768 0.52 + 229.06 C12H9N2O3+ 1 229.0608 -3.31 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 53.0385 132466328 273 + 55.0177 3258993.2 6 + 65.0385 8846013 18 + 67.0542 51918340 107 + 77.0387 1743201.4 3 + 78.0338 5633198.5 11 + 79.0179 3186960.8 6 + 81.0333 8472098 17 + 92.0496 3154278.2 6 + 93.0574 9889136 20 + 94.0651 132824760 274 + 95.0491 9200593 18 + 96.0446 7398525.5 15 + 110.0599 8477241 17 + 122.06 484176448 999 + 171.0556 2662655.5 5 + 173.0707 4567804.5 9 + 200.0821 5612308.5 11 + 201.0661 5983066 12 + 211.0868 1567417.9 3 + 228.0769 20703654 42 + 229.06 2813872 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004106.txt b/Eawag/MSBNK-Eawag-EQ10004106.txt new file mode 100644 index 00000000000..e7057b7accf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004106.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10004106 +RECORD_TITLE: BI-7150; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100041 +CH$NAME: BI-7150 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O4 +CH$EXACT_MASS: 450.22670544 +CH$SMILES: COC1=NC=C(CN2CC3=CC(=CC(OCCCO)=C3C2=O)C2=CN(N=C2)C(C)(C)C)C=C1 +CH$IUPAC: InChI=1S/C25H30N4O4/c1-25(2,3)29-16-20(13-27-29)18-10-19-15-28(14-17-6-7-22(32-4)26-12-17)24(31)23(19)21(11-18)33-9-5-8-30/h6-7,10-13,16,30H,5,8-9,14-15H2,1-4H3 +CH$LINK: PUBCHEM CID:178535402 +CH$LINK: INCHIKEY JDHASEKRUUOCBQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.830 min +MS$FOCUSED_ION: BASE_PEAK 451.2333 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fkc-9400000000-edf9a4e98086bbe55c96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -1.74 + 53.0385 C4H5+ 1 53.0386 -0.9 + 55.0178 C3H3O+ 1 55.0178 -0.72 + 65.0385 C5H5+ 1 65.0386 -1.09 + 67.0542 C5H7+ 1 67.0542 -0.93 + 77.0387 C6H5+ 1 77.0386 0.98 + 78.0335 C5H4N+ 1 78.0338 -3.84 + 79.0176 C5H3O+ 1 79.0178 -2.61 + 81.0337 C5H5O+ 1 81.0335 2.44 + 92.0494 C6H6N+ 1 92.0495 -0.68 + 93.0572 C6H7N+ 1 93.0573 -1.31 + 94.0651 C6H8N+ 1 94.0651 -0.47 + 95.049 C6H7O+ 1 95.0491 -1.19 + 96.0444 C5H6NO+ 1 96.0444 -0.1 + 110.0597 C6H8NO+ 1 110.06 -2.74 + 122.06 C7H8NO+ 1 122.06 -0.65 + 171.0554 C10H7N2O+ 1 171.0553 0.48 + 228.0766 C12H10N3O2+ 1 228.0768 -0.68 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 51.0228 2534705 11 + 53.0385 187856544 860 + 55.0178 3672490.8 16 + 65.0385 20587786 94 + 67.0542 69393968 317 + 77.0387 4893976 22 + 78.0335 7259418.5 33 + 79.0176 6105944 27 + 81.0337 6724105.5 30 + 92.0494 7584088 34 + 93.0572 19941406 91 + 94.0651 149858208 686 + 95.049 7258033 33 + 96.0444 14048508 64 + 110.0597 8948030 40 + 122.06 218028736 999 + 171.0554 3862147.2 17 + 228.0766 7372603.5 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004107.txt b/Eawag/MSBNK-Eawag-EQ10004107.txt new file mode 100644 index 00000000000..738bb8d2a99 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004107.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10004107 +RECORD_TITLE: BI-7150; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100041 +CH$NAME: BI-7150 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O4 +CH$EXACT_MASS: 450.22670544 +CH$SMILES: COC1=NC=C(CN2CC3=CC(=CC(OCCCO)=C3C2=O)C2=CN(N=C2)C(C)(C)C)C=C1 +CH$IUPAC: InChI=1S/C25H30N4O4/c1-25(2,3)29-16-20(13-27-29)18-10-19-15-28(14-17-6-7-22(32-4)26-12-17)24(31)23(19)21(11-18)33-9-5-8-30/h6-7,10-13,16,30H,5,8-9,14-15H2,1-4H3 +CH$LINK: PUBCHEM CID:178535402 +CH$LINK: INCHIKEY JDHASEKRUUOCBQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.830 min +MS$FOCUSED_ION: BASE_PEAK 451.2333 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-9000000000-105cc8d19372bb0aa88a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.1 + 52.0308 C4H4+ 1 52.0308 -0.03 + 53.0386 C4H5+ 1 53.0386 -0.47 + 55.018 C3H3O+ 1 55.0178 2.68 + 65.0385 C5H5+ 1 65.0386 -0.85 + 67.0542 C5H7+ 1 67.0542 -0.48 + 68.0494 C4H6N+ 1 68.0495 -0.48 + 77.0384 C6H5+ 1 77.0386 -2.49 + 78.0337 C5H4N+ 1 78.0338 -1.3 + 79.0179 C5H3O+ 1 79.0178 0.29 + 79.0416 C5H5N+ 1 79.0417 -0.07 + 91.0543 C7H7+ 1 91.0542 1.01 + 92.0496 C6H6N+ 1 92.0495 1.31 + 93.0572 C6H7N+ 1 93.0573 -1.39 + 94.0651 C6H8N+ 1 94.0651 -0.47 + 95.0491 C6H7O+ 1 95.0491 -0.23 + 96.0443 C5H6NO+ 1 96.0444 -1.29 + 110.06 C6H8NO+ 1 110.06 -0.8 + 115.0538 C9H7+ 1 115.0542 -3.6 + 116.0494 C8H6N+ 1 116.0495 -0.84 + 122.06 C7H8NO+ 1 122.06 -0.08 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 51.0229 8487956 47 + 52.0308 2531719.2 14 + 53.0386 179663568 999 + 55.018 1814897.1 10 + 65.0385 33864732 188 + 67.0542 43885280 244 + 68.0494 2126311.2 11 + 77.0384 2527549.8 14 + 78.0337 9332995 51 + 79.0179 7218722.5 40 + 79.0416 3528533.2 19 + 91.0543 4120187 22 + 92.0496 3892380.8 21 + 93.0572 18973670 105 + 94.0651 69730984 387 + 95.0491 5435829 30 + 96.0443 10510091 58 + 110.06 4183393.8 23 + 115.0538 2030898.4 11 + 116.0494 1506321.2 8 + 122.06 22317936 124 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004108.txt b/Eawag/MSBNK-Eawag-EQ10004108.txt new file mode 100644 index 00000000000..3c02849dcc8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004108.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10004108 +RECORD_TITLE: BI-7150; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100041 +CH$NAME: BI-7150 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O4 +CH$EXACT_MASS: 450.22670544 +CH$SMILES: COC1=NC=C(CN2CC3=CC(=CC(OCCCO)=C3C2=O)C2=CN(N=C2)C(C)(C)C)C=C1 +CH$IUPAC: InChI=1S/C25H30N4O4/c1-25(2,3)29-16-20(13-27-29)18-10-19-15-28(14-17-6-7-22(32-4)26-12-17)24(31)23(19)21(11-18)33-9-5-8-30/h6-7,10-13,16,30H,5,8-9,14-15H2,1-4H3 +CH$LINK: PUBCHEM CID:178535402 +CH$LINK: INCHIKEY JDHASEKRUUOCBQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.830 min +MS$FOCUSED_ION: BASE_PEAK 451.2333 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-9000000000-326d770487e797ae495c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.08 + 51.0229 C4H3+ 1 51.0229 -0.62 + 52.0308 C4H4+ 1 52.0308 0.78 + 53.0385 C4H5+ 1 53.0386 -0.75 + 54.0338 C3H4N+ 1 54.0338 -1.12 + 65.0386 C5H5+ 1 65.0386 -0.38 + 66.0463 C5H6+ 1 66.0464 -1.01 + 67.0543 C5H7+ 1 67.0542 1.12 + 77.0385 C6H5+ 1 77.0386 -1.2 + 78.0337 C5H4N+ 1 78.0338 -1.69 + 79.0179 C5H3O+ 1 79.0178 1.25 + 79.0417 C5H5N+ 1 79.0417 0.21 + 89.0386 C7H5+ 1 89.0386 0.7 + 91.0539 C7H7+ 1 91.0542 -3.85 + 92.0495 C6H6N+ 1 92.0495 -0.18 + 93.0572 C6H7N+ 1 93.0573 -1.56 + 94.065 C6H8N+ 1 94.0651 -1.36 + 96.0444 C5H6NO+ 1 96.0444 -0.42 + 105.0446 C6H5N2+ 1 105.0447 -1.61 + 115.0541 C9H7+ 1 115.0542 -1.34 + 116.0498 C8H6N+ 1 116.0495 2.78 + 122.0604 C7H8NO+ 1 122.06 2.85 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 50.015 4927151 35 + 51.0229 15216233 110 + 52.0308 8882634 64 + 53.0385 137915568 999 + 54.0338 1388315.9 10 + 65.0386 25314622 183 + 66.0463 1863990 13 + 67.0543 14809122 107 + 77.0385 2987694 21 + 78.0337 6661461 48 + 79.0179 5109545.5 37 + 79.0417 6212800.5 45 + 89.0386 4663078 33 + 91.0539 3555763.2 25 + 92.0495 3661694 26 + 93.0572 15261541 110 + 94.065 18752044 135 + 96.0444 6135578.5 44 + 105.0446 2297697.2 16 + 115.0541 2621930.5 18 + 116.0498 2180454.2 15 + 122.0604 1948538.6 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004109.txt b/Eawag/MSBNK-Eawag-EQ10004109.txt new file mode 100644 index 00000000000..f2c19079ef9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004109.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10004109 +RECORD_TITLE: BI-7150; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100041 +CH$NAME: BI-7150 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O4 +CH$EXACT_MASS: 450.22670544 +CH$SMILES: COC1=NC=C(CN2CC3=CC(=CC(OCCCO)=C3C2=O)C2=CN(N=C2)C(C)(C)C)C=C1 +CH$IUPAC: InChI=1S/C25H30N4O4/c1-25(2,3)29-16-20(13-27-29)18-10-19-15-28(14-17-6-7-22(32-4)26-12-17)24(31)23(19)21(11-18)33-9-5-8-30/h6-7,10-13,16,30H,5,8-9,14-15H2,1-4H3 +CH$LINK: PUBCHEM CID:178535402 +CH$LINK: INCHIKEY JDHASEKRUUOCBQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-482 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.830 min +MS$FOCUSED_ION: BASE_PEAK 451.2333 +MS$FOCUSED_ION: PRECURSOR_M/Z 451.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-9000000000-d7ee03e5a69175ad48e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.31 + 51.0229 C4H3+ 1 51.0229 -0.62 + 52.0306 C4H4+ 1 52.0308 -2.3 + 53.0385 C4H5+ 1 53.0386 -0.82 + 65.0386 C5H5+ 1 65.0386 0.44 + 66.0465 C5H6+ 1 66.0464 1.19 + 67.0542 C5H7+ 1 67.0542 -0.59 + 77.0389 C6H5+ 1 77.0386 4.64 + 78.0339 C5H4N+ 1 78.0338 0.37 + 79.0177 C5H3O+ 1 79.0178 -2.13 + 79.0416 C5H5N+ 1 79.0417 -0.36 + 89.0385 C7H5+ 1 89.0386 -0.5 + 91.0542 C7H7+ 1 91.0542 -0.83 + 92.0496 C6H6N+ 1 92.0495 1.39 + 93.0573 C6H7N+ 1 93.0573 -0.49 + 94.065 C6H8N+ 1 94.0651 -0.87 + 95.0492 C6H7O+ 1 95.0491 0.82 + 96.0443 C5H6NO+ 1 96.0444 -0.89 + 115.054 C9H7+ 1 115.0542 -2.21 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 50.015 12713132 151 + 51.0229 22284722 266 + 52.0306 8854981 105 + 53.0385 83675280 999 + 65.0386 20435470 243 + 66.0465 2798822.2 33 + 67.0542 5622407.5 67 + 77.0389 2471168.8 29 + 78.0339 4013911.5 47 + 79.0177 1781942 21 + 79.0416 4822409 57 + 89.0385 5220091 62 + 91.0542 2743331.8 32 + 92.0496 2956430 35 + 93.0573 9665069 115 + 94.065 4047395.5 48 + 95.0492 3104016.2 37 + 96.0443 3434794.5 41 + 115.054 2340936.8 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004301.txt b/Eawag/MSBNK-Eawag-EQ10004301.txt new file mode 100644 index 00000000000..6d9e5e7accc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004301.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10004301 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-567 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.296 min +MS$FOCUSED_ION: BASE_PEAK 341.1909 +MS$FOCUSED_ION: PRECURSOR_M/Z 535.249 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0229000000-53586ea35806b0410b1d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0442 C8H7O2+ 1 135.0441 1.1 + 195.0649 C10H11O4+ 1 195.0652 -1.34 + 207.0655 C11H11O4+ 2 207.0652 1.4 + 255.1175 C17H16FO+ 2 255.118 -2 + 267.1177 C18H16FO+ 2 267.118 -0.93 + 323.1809 C22H24FO+ 2 323.1806 1.03 + 341.191 C22H26FO2+ 2 341.1911 -0.32 + 449.1751 C30H25O4+ 2 449.1747 0.91 + 457.2161 C30H30FO3+ 1 457.2173 -2.65 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 135.0442 203106.4 36 + 195.0649 1378139.1 249 + 207.0655 301032.7 54 + 255.1175 776051.9 140 + 267.1177 706708.8 127 + 323.1809 1215707.1 220 + 341.191 5518724 999 + 449.1751 305957.8 55 + 457.2161 250447.4 45 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004302.txt b/Eawag/MSBNK-Eawag-EQ10004302.txt new file mode 100644 index 00000000000..5dbe5326c87 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004302.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ10004302 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-567 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.296 min +MS$FOCUSED_ION: BASE_PEAK 341.1909 +MS$FOCUSED_ION: PRECURSOR_M/Z 535.249 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0670-0191000000-5294a9457ca43b1ded54 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0697 C5H9+ 1 69.0699 -1.89 + 135.044 C8H7O2+ 1 135.0441 -0.37 + 147.0443 C9H7O2+ 1 147.0441 1.35 + 161.0602 C10H9O2+ 2 161.0597 3.22 + 195.0649 C10H11O4+ 1 195.0652 -1.5 + 205.0493 C11H9O4+ 1 205.0495 -1.37 + 207.065 C11H11O4+ 1 207.0652 -0.81 + 211.092 C15H12F+ 1 211.0918 1.35 + 227.0863 C15H12FO+ 2 227.0867 -1.49 + 229.102 C15H14FO+ 2 229.1023 -1.45 + 239.1228 C17H16F+ 1 239.1231 -1.04 + 241.1019 C19H13+ 2 241.1012 3.01 + 255.1178 C17H16FO+ 2 255.118 -0.81 + 267.1178 C18H16FO+ 2 267.118 -0.81 + 323.1816 C22H24FO+ 1 323.1806 3.3 + 341.1913 C22H26FO2+ 2 341.1911 0.57 + 389.1541 C28H21O2+ 2 389.1536 1.17 + 401.1547 C26H22FO3+ 2 401.1547 -0.09 + 457.2162 C30H30FO3+ 1 457.2173 -2.45 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 69.0697 566636.8 99 + 135.044 938922.5 165 + 147.0443 91298 16 + 161.0602 88659.9 15 + 195.0649 418285.2 73 + 205.0493 169094.1 29 + 207.065 1820946.4 320 + 211.092 202272.2 35 + 227.0863 109764.2 19 + 229.102 115405.2 20 + 239.1228 1233093.8 217 + 241.1019 449496.5 79 + 255.1178 2704087.2 475 + 267.1178 5675234.5 999 + 323.1816 334198.5 58 + 341.1913 364929.8 64 + 389.1541 844631.7 148 + 401.1547 340522.3 59 + 457.2162 506008 89 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004303.txt b/Eawag/MSBNK-Eawag-EQ10004303.txt new file mode 100644 index 00000000000..c081392b631 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004303.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ10004303 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-567 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.296 min +MS$FOCUSED_ION: BASE_PEAK 341.1909 +MS$FOCUSED_ION: PRECURSOR_M/Z 535.249 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-07br-0190000000-cb4636c7759a7d6cf860 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 -0.35 + 135.0441 C8H7O2+ 1 135.0441 0.08 + 147.0439 C9H7O2+ 1 147.0441 -0.73 + 149.0601 C9H9O2+ 1 149.0597 2.49 + 161.0595 C10H9O2+ 1 161.0597 -1.14 + 205.05 C11H9O4+ 2 205.0495 2.13 + 207.0652 C11H11O4+ 1 207.0652 0.07 + 209.0765 C15H10F+ 1 209.0761 1.7 + 211.0916 C15H12F+ 1 211.0918 -0.75 + 222.0843 C16H11F+ 1 222.0839 1.88 + 224.0998 C16H13F+ 1 224.0996 1.14 + 227.0865 C15H12FO+ 2 227.0867 -0.68 + 229.103 C15H14FO+ 1 229.1023 3.08 + 237.1072 C17H14F+ 1 237.1074 -1.01 + 239.123 C17H16F+ 1 239.1231 -0.15 + 240.0943 C16H13FO+ 2 240.0945 -0.61 + 241.1017 C19H13+ 2 241.1012 2.25 + 252.0951 C17H13FO+ 1 252.0945 2.42 + 255.1179 C17H16FO+ 2 255.118 -0.15 + 267.1179 C18H16FO+ 2 267.118 -0.13 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 69.0699 609195 229 + 135.0441 945391.4 356 + 147.0439 289082.2 108 + 149.0601 142612.6 53 + 161.0595 924310.3 348 + 205.05 153330.2 57 + 207.0652 1029059.6 387 + 209.0765 119277.2 44 + 211.0916 1799506.2 678 + 222.0843 255078 96 + 224.0998 652834.9 246 + 227.0865 617183.2 232 + 229.103 208706.9 78 + 237.1072 760115 286 + 239.123 2650047.8 999 + 240.0943 257427.1 97 + 241.1017 405227.1 152 + 252.0951 224975.7 84 + 255.1179 1345489.6 507 + 267.1179 2410306.2 908 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004304.txt b/Eawag/MSBNK-Eawag-EQ10004304.txt new file mode 100644 index 00000000000..3fbe9ec5597 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004304.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ10004304 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-567 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.296 min +MS$FOCUSED_ION: BASE_PEAK 341.1909 +MS$FOCUSED_ION: PRECURSOR_M/Z 535.249 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03ki-0390000000-7716019e3202f0ff5f1b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0698 C5H9+ 1 69.0699 -1.12 + 105.0697 C8H9+ 1 105.0699 -1.89 + 107.0493 C7H7O+ 1 107.0491 1.61 + 133.0649 C9H9O+ 1 133.0648 0.8 + 135.044 C8H7O2+ 1 135.0441 -0.37 + 147.0438 C9H7O2+ 1 147.0441 -1.87 + 149.0595 C9H9O2+ 1 149.0597 -1.3 + 161.0598 C10H9O2+ 1 161.0597 0.28 + 196.0678 C14H9F+ 1 196.0683 -2.56 + 197.0764 C14H10F+ 1 197.0761 1.42 + 202.0771 C16H10+ 1 202.0777 -3.2 + 207.0643 C11H11O4+ 1 207.0652 -4.35 + 209.0758 C15H10F+ 1 209.0761 -1.36 + 210.083 C15H11F+ 1 210.0839 -4.61 + 211.0917 C15H12F+ 1 211.0918 -0.31 + 212.0634 C14H9FO+ 1 212.0632 0.89 + 214.0783 C17H10+ 2 214.0777 2.61 + 219.1171 C17H15+ 2 219.1168 1.08 + 222.0837 C16H11F+ 1 222.0839 -0.93 + 224.0993 C16H13F+ 1 224.0996 -1.17 + 227.0865 C15H12FO+ 2 227.0867 -0.68 + 237.1073 C17H14F+ 1 237.1074 -0.5 + 239.1225 C17H16F+ 1 239.1231 -2.45 + 267.1188 C18H16FO+ 1 267.118 3.07 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 69.0698 380977.6 141 + 105.0697 105132.8 38 + 107.0493 321821.2 119 + 133.0649 122215.8 45 + 135.044 814128 301 + 147.0438 213943.2 79 + 149.0595 166902.4 61 + 161.0598 1407475.5 521 + 196.0678 455624.6 168 + 197.0764 176441.2 65 + 202.0771 90803.8 33 + 207.0643 259500.4 96 + 209.0758 590323.5 218 + 210.083 181806.5 67 + 211.0917 2693843 999 + 212.0634 86510.4 32 + 214.0783 167336.4 62 + 219.1171 191670.2 71 + 222.0837 1038098.8 384 + 224.0993 1291496.9 478 + 227.0865 829882.3 307 + 237.1073 1122356.2 416 + 239.1225 861878 319 + 267.1188 364877.2 135 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004305.txt b/Eawag/MSBNK-Eawag-EQ10004305.txt new file mode 100644 index 00000000000..7fb739ca569 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004305.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ10004305 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-567 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.296 min +MS$FOCUSED_ION: BASE_PEAK 341.1909 +MS$FOCUSED_ION: PRECURSOR_M/Z 535.249 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-074j-0490000000-9bc447b6b864fdd3010c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.54 + 69.0699 C5H9+ 1 69.0699 -0.35 + 107.0492 C7H7O+ 1 107.0491 0.68 + 115.054 C9H7+ 1 115.0542 -1.68 + 133.0649 C9H9O+ 1 133.0648 1.15 + 135.044 C8H7O2+ 1 135.0441 -0.71 + 147.0441 C9H7O2+ 1 147.0441 0.41 + 161.0597 C10H9O2+ 1 161.0597 0 + 183.0603 C13H8F+ 1 183.0605 -0.86 + 196.0681 C14H9F+ 1 196.0683 -1.08 + 197.0752 C14H10F+ 1 197.0761 -4.62 + 198.0843 C14H11F+ 1 198.0839 1.81 + 207.0609 C15H8F+ 1 207.0605 1.99 + 209.0762 C15H10F+ 1 209.0761 0.24 + 210.083 C15H11F+ 1 210.0839 -4.47 + 211.0917 C15H12F+ 1 211.0918 -0.31 + 212.0637 C14H9FO+ 1 212.0632 2.55 + 219.117 C17H15+ 2 219.1168 0.73 + 220.0685 C16H9F+ 1 220.0683 0.84 + 221.0763 C16H10F+ 1 221.0761 1.05 + 222.0839 C16H11F+ 1 222.0839 -0.31 + 224.0996 C16H13F+ 1 224.0996 0.12 + 225.0715 C15H10FO+ 1 225.071 2.07 + 227.0867 C15H12FO+ 1 227.0867 0.13 + 237.1075 C17H14F+ 1 237.1074 0.6 + 239.0869 C16H12FO+ 1 239.0867 0.78 + 240.094 C16H13FO+ 2 240.0945 -2 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 59.0491 66131.1 36 + 69.0699 171321 94 + 107.0492 520344.9 288 + 115.054 88122.1 48 + 133.0649 225869.3 125 + 135.044 370615.9 205 + 147.0441 214249.8 118 + 161.0597 788416.2 436 + 183.0603 188534.8 104 + 196.0681 1803623.6 999 + 197.0752 288760.9 159 + 198.0843 134552.8 74 + 207.0609 331267.2 183 + 209.0762 1272390.8 704 + 210.083 194433.7 107 + 211.0917 1594239.8 883 + 212.0637 291303.5 161 + 219.117 124219.9 68 + 220.0685 252688 139 + 221.0763 1181256.2 654 + 222.0839 1288148.5 713 + 224.0996 835018.4 462 + 225.0715 104630.8 57 + 227.0867 491925.3 272 + 237.1075 447442.8 247 + 239.0869 175402.9 97 + 240.094 394362.2 218 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004306.txt b/Eawag/MSBNK-Eawag-EQ10004306.txt new file mode 100644 index 00000000000..a9ab0fa491f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004306.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ10004306 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-567 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.296 min +MS$FOCUSED_ION: BASE_PEAK 341.1909 +MS$FOCUSED_ION: PRECURSOR_M/Z 535.249 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0aba-0690000000-6f41e8cca7db0689dc08 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 0.17 + 69.0699 C5H9+ 1 69.0699 -0.13 + 77.0388 C6H5+ 1 77.0386 3.26 + 79.0543 C6H7+ 1 79.0542 1.24 + 91.0541 C7H7+ 1 91.0542 -1.5 + 95.0489 C6H7O+ 1 95.0491 -2.47 + 103.0541 C8H7+ 1 103.0542 -1.66 + 105.0699 C8H9+ 1 105.0699 -0.14 + 107.0491 C7H7O+ 1 107.0491 0.04 + 115.054 C9H7+ 1 115.0542 -2.07 + 133.0648 C9H9O+ 1 133.0648 0 + 135.0441 C8H7O2+ 1 135.0441 0.08 + 161.06 C10H9O2+ 1 161.0597 1.8 + 183.0606 C13H8F+ 1 183.0605 0.81 + 189.0701 C15H9+ 2 189.0699 1.23 + 196.0681 C14H9F+ 1 196.0683 -0.69 + 199.055 C13H8FO+ 2 199.0554 -1.75 + 202.0767 C16H10+ 1 202.0777 -4.86 + 203.0855 C16H11+ 1 203.0855 -0.24 + 207.0605 C15H8F+ 1 207.0605 0.29 + 208.0675 C15H9F+ 1 208.0683 -3.95 + 209.0762 C15H10F+ 1 209.0761 0.24 + 210.0829 C15H11F+ 1 210.0839 -4.83 + 211.0916 C15H12F+ 1 211.0918 -0.89 + 212.0631 C14H9FO+ 1 212.0632 -0.26 + 213.0705 C14H10FO+ 2 213.071 -2.32 + 220.0679 C16H9F+ 1 220.0683 -1.8 + 221.0758 C16H10F+ 1 221.0761 -1.43 + 224.0999 C16H13F+ 1 224.0996 1.55 + 225.0716 C15H10FO+ 1 225.071 2.48 + 227.0864 C15H12FO+ 2 227.0867 -1.22 + 239.0865 C16H12FO+ 2 239.0867 -0.56 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 59.0492 124218.4 57 + 69.0699 79155.8 36 + 77.0388 70761.3 32 + 79.0543 128176.5 58 + 91.0541 197156.1 90 + 95.0489 81054.8 37 + 103.0541 178956.4 82 + 105.0699 333109.5 153 + 107.0491 545549.3 250 + 115.054 108020.4 49 + 133.0648 95269.8 43 + 135.0441 98969.3 45 + 161.06 269417.3 123 + 183.0606 405256.1 186 + 189.0701 238303.4 109 + 196.0681 2171476.2 999 + 199.055 214691.3 98 + 202.0767 314874.9 144 + 203.0855 176885.5 81 + 207.0605 730149.3 335 + 208.0675 186716.5 85 + 209.0762 1488569.5 684 + 210.0829 261454.3 120 + 211.0916 544212.2 250 + 212.0631 307343.9 141 + 213.0705 97775.5 44 + 220.0679 491224.4 225 + 221.0758 1617072.9 743 + 224.0999 323789.1 148 + 225.0716 170906 78 + 227.0864 180464.6 83 + 239.0865 94008.9 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004307.txt b/Eawag/MSBNK-Eawag-EQ10004307.txt new file mode 100644 index 00000000000..71e1073c55c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004307.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ10004307 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-567 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.296 min +MS$FOCUSED_ION: BASE_PEAK 341.1909 +MS$FOCUSED_ION: PRECURSOR_M/Z 535.249 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05fs-1890000000-8b3109bba0f60ec51b7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0493 C3H7O+ 1 59.0491 2.56 + 65.0388 C5H5+ 1 65.0386 3.96 + 77.0387 C6H5+ 1 77.0386 1.38 + 79.0542 C6H7+ 1 79.0542 -0.21 + 91.0542 C7H7+ 1 91.0542 -0.08 + 95.0492 C6H7O+ 1 95.0491 0.58 + 103.0544 C8H7+ 1 103.0542 2.12 + 105.0698 C8H9+ 1 105.0699 -0.29 + 107.0493 C7H7O+ 1 107.0491 1.68 + 115.0542 C9H7+ 1 115.0542 -0.61 + 165.0696 C13H9+ 1 165.0699 -1.82 + 170.0527 C12H7F+ 1 170.0526 0.51 + 176.0621 C14H8+ 1 176.0621 0.02 + 183.0605 C13H8F+ 1 183.0605 0.23 + 189.0693 C15H9+ 1 189.0699 -3.13 + 195.0607 C14H8F+ 1 195.0605 1.4 + 196.0683 C14H9F+ 1 196.0683 0.32 + 199.0553 C13H8FO+ 1 199.0554 -0.21 + 202.0783 C16H10+ 2 202.0777 2.84 + 203.0854 C16H11+ 1 203.0855 -0.61 + 207.0606 C15H8F+ 1 207.0605 0.59 + 208.0683 C15H9F+ 1 208.0683 -0.14 + 209.0766 C15H10F+ 1 209.0761 2.43 + 212.0627 C14H9FO+ 2 212.0632 -2.42 + 220.0682 C16H9F+ 1 220.0683 -0.41 + 221.0759 C16H10F+ 1 221.0761 -0.95 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 59.0493 109339.2 65 + 65.0388 87623.9 52 + 77.0387 258228.3 154 + 79.0542 166878.2 99 + 91.0542 226347.4 135 + 95.0492 228444.1 136 + 103.0544 184654.3 110 + 105.0698 100498.7 60 + 107.0493 239998.2 143 + 115.0542 164865.7 98 + 165.0696 124087.4 74 + 170.0527 272914.6 163 + 176.0621 111212.5 66 + 183.0605 1109358.4 663 + 189.0693 440911.8 263 + 195.0607 137181.4 81 + 196.0683 1574878.8 941 + 199.0553 175841.5 105 + 202.0783 288437.5 172 + 203.0854 189333.6 113 + 207.0606 1052958.4 629 + 208.0683 315937.6 188 + 209.0766 432814 258 + 212.0627 199760.1 119 + 220.0682 1671500.5 999 + 221.0759 1046855.6 625 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004308.txt b/Eawag/MSBNK-Eawag-EQ10004308.txt new file mode 100644 index 00000000000..57e2c3b563b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004308.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ10004308 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-567 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.296 min +MS$FOCUSED_ION: BASE_PEAK 341.1909 +MS$FOCUSED_ION: PRECURSOR_M/Z 535.249 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-1960000000-b6bf36ba2a214002a197 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.97 + 77.0385 C6H5+ 1 77.0386 -1.3 + 79.054 C6H7+ 1 79.0542 -3.2 + 91.0541 C7H7+ 1 91.0542 -1.42 + 95.0492 C6H7O+ 1 95.0491 0.34 + 103.054 C8H7+ 1 103.0542 -2.03 + 107.0492 C7H7O+ 1 107.0491 0.68 + 115.0541 C9H7+ 1 115.0542 -1.08 + 133.0447 C9H6F+ 1 133.0448 -0.71 + 152.0623 C12H8+ 1 152.0621 1.46 + 163.0543 C13H7+ 1 163.0542 0.19 + 170.0524 C12H7F+ 1 170.0526 -1.11 + 176.0618 C14H8+ 1 176.0621 -1.46 + 181.0449 C13H6F+ 1 181.0448 0.71 + 182.053 C13H7F+ 1 182.0526 2.06 + 183.0604 C13H8F+ 1 183.0605 -0.36 + 187.0541 C15H7+ 1 187.0542 -0.75 + 189.0699 C15H9+ 1 189.0699 -0.06 + 194.0528 C14H7F+ 1 194.0526 1.08 + 195.0601 C14H8F+ 1 195.0605 -1.65 + 196.0682 C14H9F+ 1 196.0683 -0.54 + 202.0775 C16H10+ 1 202.0777 -1.16 + 207.0607 C15H8F+ 1 207.0605 1.32 + 218.0518 C16H7F+ 1 218.0526 -3.59 + 219.0602 C16H8F+ 1 219.0605 -1.12 + 220.0683 C16H9F+ 1 220.0683 0.28 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 65.0385 152188.6 94 + 77.0385 254265.2 158 + 79.054 137463.3 85 + 91.0541 127223.1 79 + 95.0492 257614.1 160 + 103.054 71958.3 44 + 107.0492 119381.6 74 + 115.0541 176372.1 109 + 133.0447 114454.6 71 + 152.0623 119834.3 74 + 163.0543 148108.9 92 + 170.0524 728002.2 453 + 176.0618 243657.5 151 + 181.0449 106088.3 66 + 182.053 119126 74 + 183.0604 1028396.7 641 + 187.0541 164676.1 102 + 189.0699 278926.8 173 + 194.0528 379453 236 + 195.0601 251543.7 156 + 196.0682 594279 370 + 202.0775 298190.8 185 + 207.0607 1044611.6 651 + 218.0518 120465.1 75 + 219.0602 83550.5 52 + 220.0683 1602719.1 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004309.txt b/Eawag/MSBNK-Eawag-EQ10004309.txt new file mode 100644 index 00000000000..93d133f4bfc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004309.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ10004309 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-567 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.296 min +MS$FOCUSED_ION: BASE_PEAK 341.1909 +MS$FOCUSED_ION: PRECURSOR_M/Z 535.249 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00e9-1950000000-94a1b5b31b7010aba916 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.26 + 77.0388 C6H5+ 1 77.0386 2.96 + 95.0493 C6H7O+ 1 95.0491 1.38 + 115.054 C9H7+ 1 115.0542 -1.74 + 133.0447 C9H6F+ 1 133.0448 -1.05 + 150.0464 C12H6+ 1 150.0464 -0.08 + 152.0622 C12H8+ 1 152.0621 0.85 + 163.0542 C13H7+ 1 163.0542 -0.37 + 165.0698 C13H9+ 1 165.0699 -0.34 + 170.0524 C12H7F+ 1 170.0526 -1.47 + 176.0621 C14H8+ 1 176.0621 0.54 + 181.0448 C13H6F+ 1 181.0448 -0.05 + 182.0526 C13H7F+ 1 182.0526 -0.37 + 183.0603 C13H8F+ 1 183.0605 -0.69 + 187.0545 C15H7+ 2 187.0542 1.46 + 189.0704 C15H9+ 2 189.0699 2.85 + 193.0651 C14H9O+ 2 193.0648 1.63 + 194.0531 C14H7F+ 1 194.0526 2.26 + 196.0684 C14H9F+ 1 196.0683 0.47 + 205.0447 C15H6F+ 1 205.0448 -0.63 + 206.0527 C15H7F+ 1 206.0526 0.58 + 207.0603 C15H8F+ 1 207.0605 -0.81 + 218.0525 C16H7F+ 1 218.0526 -0.58 + 219.0599 C16H8F+ 1 219.0605 -2.31 + 220.0685 C16H9F+ 1 220.0683 0.84 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 65.0384 122400.6 133 + 77.0388 184697 201 + 95.0493 198776.9 217 + 115.054 87922.9 96 + 133.0447 188326.4 205 + 150.0464 200799.3 219 + 152.0622 74697.7 81 + 163.0542 315740.2 345 + 165.0698 135500.1 148 + 170.0524 635742.3 694 + 176.0621 269174.9 294 + 181.0448 254885.4 278 + 182.0526 133401.6 145 + 183.0603 571204.8 624 + 187.0545 464099.9 507 + 189.0704 217719.1 237 + 193.0651 72071.8 78 + 194.0531 333879 364 + 196.0684 171907.8 187 + 205.0447 139954.5 152 + 206.0527 140666.5 153 + 207.0603 618415.2 675 + 218.0525 339312.2 370 + 219.0599 197485.8 215 + 220.0685 914156.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004351.txt b/Eawag/MSBNK-Eawag-EQ10004351.txt new file mode 100644 index 00000000000..0dee4177ac7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004351.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ10004351 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.306 min +MS$FOCUSED_ION: BASE_PEAK 533.2344 +MS$FOCUSED_ION: PRECURSOR_M/Z 533.2345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0000090000-b96f55c1ec0ddf1c2fe0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 148.0528 C9H8O2- 1 148.053 -1.42 + 192.0426 C10H8O4- 1 192.0428 -1.15 + 193.0509 C10H9O4- 2 193.0506 1.16 + 513.2292 C32H33O6- 1 513.2283 1.9 + 533.2349 C32H34FO6- 1 533.2345 0.69 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 148.0528 1043341.9 8 + 192.0426 2024841.2 17 + 193.0509 478418.6 4 + 513.2292 1086712.1 9 + 533.2349 116593672 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004352.txt b/Eawag/MSBNK-Eawag-EQ10004352.txt new file mode 100644 index 00000000000..a06fa4b88c8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004352.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10004352 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.306 min +MS$FOCUSED_ION: BASE_PEAK 533.2344 +MS$FOCUSED_ION: PRECURSOR_M/Z 533.2345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900220000-6b0325d0cff7fe5c18fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 133.0295 C8H5O2- 1 133.0295 0.15 + 147.0452 C9H7O2- 1 147.0452 0 + 148.0529 C9H8O2- 1 148.053 -0.38 + 149.0605 C9H9O2- 1 149.0608 -2.2 + 161.0247 C9H5O3- 1 161.0244 1.58 + 163.0403 C9H7O3- 1 163.0401 1.51 + 192.0428 C10H8O4- 1 192.0428 0.12 + 193.0503 C10H9O4- 1 193.0506 -1.76 + 382.1575 C26H22O3- 2 382.1574 0.1 + 469.2387 C31H33O4- 2 469.2384 0.59 + 513.2284 C32H33O6- 1 513.2283 0.35 + 533.2348 C32H34FO6- 1 533.2345 0.57 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 133.0295 1659022.4 50 + 147.0452 1811493.8 54 + 148.0529 32906518 999 + 149.0605 2511978.8 76 + 161.0247 328442.2 9 + 163.0403 467900.8 14 + 192.0428 9007879 273 + 193.0503 1873099.8 56 + 382.1575 304505.8 9 + 469.2387 14948174 453 + 513.2284 2686542 81 + 533.2348 10832687 328 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004353.txt b/Eawag/MSBNK-Eawag-EQ10004353.txt new file mode 100644 index 00000000000..dfbfda8323c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004353.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10004353 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.306 min +MS$FOCUSED_ION: BASE_PEAK 533.2344 +MS$FOCUSED_ION: PRECURSOR_M/Z 533.2345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000t-0901100000-34fe62b86ec93bc234fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 133.0294 C8H5O2- 1 133.0295 -0.42 + 147.045 C9H7O2- 1 147.0452 -1.34 + 148.0529 C9H8O2- 1 148.053 -0.59 + 149.0607 C9H9O2- 1 149.0608 -0.77 + 161.0241 C9H5O3- 1 161.0244 -1.93 + 192.0428 C10H8O4- 1 192.0428 0.12 + 381.1499 C26H21O3- 2 381.1496 0.69 + 382.1572 C26H22O3- 2 382.1574 -0.7 + 469.238 C31H33O4- 2 469.2384 -0.97 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 133.0294 8187595 560 + 147.045 2649576.5 181 + 148.0529 14581112 999 + 149.0607 2920298.2 200 + 161.0241 882439.8 60 + 192.0428 340114.6 23 + 381.1499 674786.4 46 + 382.1572 5018224 343 + 469.238 3549923.5 243 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004354.txt b/Eawag/MSBNK-Eawag-EQ10004354.txt new file mode 100644 index 00000000000..afb980afd59 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004354.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10004354 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.306 min +MS$FOCUSED_ION: BASE_PEAK 533.2344 +MS$FOCUSED_ION: PRECURSOR_M/Z 533.2345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0902000000-aa61f795edcb5a13a70a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0714 C8H9- 1 105.071 4.1 + 123.0457 C7H7O2- 2 123.0452 4.34 + 133.0294 C8H5O2- 1 133.0295 -0.54 + 147.0452 C9H7O2- 1 147.0452 0.11 + 148.0528 C9H8O2- 1 148.053 -1.21 + 149.0607 C9H9O2- 1 149.0608 -0.36 + 161.024 C9H5O3- 1 161.0244 -2.88 + 353.1574 C22H22FO3- 1 353.1558 4.37 + 367.1351 C22H20FO4- 2 367.1351 -0.12 + 381.1493 C26H21O3- 2 381.1496 -0.83 + 382.1565 C26H22O3- 1 382.1574 -2.38 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 105.0714 317357.9 24 + 123.0457 195602.2 14 + 133.0294 13055760 999 + 147.0452 3521926.5 269 + 148.0528 2261142.2 173 + 149.0607 1427930.9 109 + 161.024 686121.1 52 + 353.1574 308557.2 23 + 367.1351 652624.5 49 + 381.1493 2137126 163 + 382.1565 1905269.6 145 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004355.txt b/Eawag/MSBNK-Eawag-EQ10004355.txt new file mode 100644 index 00000000000..020efb3e50e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004355.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10004355 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.306 min +MS$FOCUSED_ION: BASE_PEAK 533.2344 +MS$FOCUSED_ION: PRECURSOR_M/Z 533.2345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-d7b950c55e8c0f310c99 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0399 C6H5- 1 77.0397 3.13 + 95.0505 C6H7O- 1 95.0502 2.97 + 105.0346 C7H5O- 1 105.0346 0.12 + 105.0715 C8H9- 1 105.071 4.68 + 119.0505 C8H7O- 1 119.0502 2.59 + 121.0293 C7H5O2- 1 121.0295 -1.97 + 123.0454 C7H7O2- 1 123.0452 1.8 + 133.0295 C8H5O2- 1 133.0295 -0.19 + 147.0451 C9H7O2- 1 147.0452 -0.1 + 149.0604 C9H9O2- 1 149.0608 -2.51 + 161.0244 C9H5O3- 1 161.0244 -0.41 + 353.156 C22H22FO3- 2 353.1558 0.31 + 367.1348 C22H20FO4- 2 367.1351 -0.79 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 77.0399 156279.1 10 + 95.0505 193686.8 12 + 105.0346 213456.1 14 + 105.0715 300289 20 + 119.0505 441490.5 29 + 121.0293 140547 9 + 123.0454 990657.6 66 + 133.0295 14925867 999 + 147.0451 3973785.5 265 + 149.0604 698929.6 46 + 161.0244 800756.8 53 + 353.156 490894.6 32 + 367.1348 369828.9 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004356.txt b/Eawag/MSBNK-Eawag-EQ10004356.txt new file mode 100644 index 00000000000..b8eddf951e0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004356.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10004356 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.306 min +MS$FOCUSED_ION: BASE_PEAK 533.2344 +MS$FOCUSED_ION: PRECURSOR_M/Z 533.2345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-e488fd6badb937745e10 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0397 C6H5- 1 77.0397 0.56 + 95.0506 C6H7O- 1 95.0502 3.78 + 105.0349 C7H5O- 1 105.0346 3.1 + 119.0503 C8H7O- 1 119.0502 0.86 + 121.0298 C7H5O2- 1 121.0295 2.76 + 123.045 C7H7O2- 1 123.0452 -1.24 + 133.0294 C8H5O2- 1 133.0295 -0.65 + 147.0451 C9H7O2- 1 147.0452 -0.41 + 161.0244 C9H5O3- 1 161.0244 -0.13 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 77.0397 489379.2 47 + 95.0506 594299.1 57 + 105.0349 701394 67 + 119.0503 1300206.6 125 + 121.0298 200057.9 19 + 123.045 2396668.8 231 + 133.0294 10339955 999 + 147.0451 3652072.2 352 + 161.0244 750046.1 72 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004357.txt b/Eawag/MSBNK-Eawag-EQ10004357.txt new file mode 100644 index 00000000000..2e493e6c3b5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004357.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10004357 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.306 min +MS$FOCUSED_ION: BASE_PEAK 533.2344 +MS$FOCUSED_ION: PRECURSOR_M/Z 533.2345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01c1-3900000000-558c950d6c43f380d8f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0034 C4HO- 1 65.0033 1.23 + 65.0396 C5H5- 1 65.0397 -0.43 + 77.0396 C6H5- 1 77.0397 -0.43 + 89.0397 C7H5- 1 89.0397 0.26 + 91.0556 C7H7- 1 91.0553 2.91 + 93.035 C6H5O- 1 93.0346 3.98 + 95.0504 C6H7O- 1 95.0502 1.29 + 105.0348 C7H5O- 1 105.0346 2.23 + 117.0349 C8H5O- 1 117.0346 2.83 + 119.0502 C8H7O- 1 119.0502 -0.23 + 121.0298 C7H5O2- 1 121.0295 2.69 + 123.0451 C7H7O2- 1 123.0452 -0.37 + 133.0295 C8H5O2- 1 133.0295 -0.08 + 147.0453 C9H7O2- 1 147.0452 0.94 + 161.0242 C9H5O3- 1 161.0244 -1.55 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 65.0034 238813.3 82 + 65.0396 225100.3 77 + 77.0396 1167883.5 401 + 89.0397 268771.4 92 + 91.0556 322567.8 110 + 93.035 333642.9 114 + 95.0504 1702580.5 585 + 105.0348 528013.1 181 + 117.0349 445464.4 153 + 119.0502 2555347.5 879 + 121.0298 447051.6 153 + 123.0451 2139269.8 736 + 133.0295 2903415.8 999 + 147.0453 1171178.5 402 + 161.0242 197772.8 68 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004358.txt b/Eawag/MSBNK-Eawag-EQ10004358.txt new file mode 100644 index 00000000000..81ffaa5bd8e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004358.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10004358 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.306 min +MS$FOCUSED_ION: BASE_PEAK 533.2344 +MS$FOCUSED_ION: PRECURSOR_M/Z 533.2345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-8900000000-74ae33d93d6f6c909a9c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0034 C4HO- 1 65.0033 1.34 + 65.0396 C5H5- 1 65.0397 -0.78 + 77.0395 C6H5- 1 77.0397 -1.92 + 89.0397 C7H5- 1 89.0397 -0.25 + 91.0557 C7H7- 1 91.0553 4.59 + 93.0347 C6H5O- 1 93.0346 0.86 + 95.0502 C6H7O- 1 95.0502 -0.88 + 105.0348 C7H5O- 1 105.0346 2.01 + 117.035 C8H5O- 1 117.0346 3.41 + 119.0502 C8H7O- 1 119.0502 -0.17 + 123.0451 C7H7O2- 1 123.0452 -0.37 + 133.03 C8H5O2- 2 133.0295 3.82 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 65.0034 318838.2 210 + 65.0396 261892 172 + 77.0395 902306.9 595 + 89.0397 157634.5 104 + 91.0557 179997.1 118 + 93.0347 613209.6 404 + 95.0502 911522.4 601 + 105.0348 334376 220 + 117.035 461168.8 304 + 119.0502 1513281.5 999 + 123.0451 733382.2 484 + 133.03 306653.7 202 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004359.txt b/Eawag/MSBNK-Eawag-EQ10004359.txt new file mode 100644 index 00000000000..3aa404e61cf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004359.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10004359 +RECORD_TITLE: BI-2081; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100043 +CH$NAME: BI-2081 +CH$NAME: 2-((S)-6-((R)-7-Fluoro-4-(4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yloxy)-2,3-dihydrobenzofuran-3-yl)acetic acid +CH$NAME: 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H35FO6 +CH$EXACT_MASS: 534.24176706 +CH$SMILES: CC1=CC(OCCC(C)(C)O)=CC(C)=C1C1=CC=C(F)C2=C1CC[C@H]2OC1=CC=C2[C@H](CC(O)=O)COC2=C1 +CH$IUPAC: InChI=1S/C32H35FO6/c1-18-13-22(37-12-11-32(3,4)36)14-19(2)30(18)24-7-9-26(33)31-25(24)8-10-27(31)39-21-5-6-23-20(15-29(34)35)17-38-28(23)16-21/h5-7,9,13-14,16,20,27,36H,8,10-12,15,17H2,1-4H3,(H,34,35)/t20-,27-/m1/s1 +CH$LINK: PUBCHEM CID:71738995 +CH$LINK: INCHIKEY VXNAMCLMCBLNOL-NFQMXDRXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-565 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.306 min +MS$FOCUSED_ION: BASE_PEAK 533.2344 +MS$FOCUSED_ION: PRECURSOR_M/Z 533.2345 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9400000000-360a5d1b735895cf8bf4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0034 C4HO- 1 65.0033 1.46 + 65.0397 C5H5- 1 65.0397 0.51 + 77.0399 C6H5- 1 77.0397 2.93 + 93.0347 C6H5O- 1 93.0346 1.52 + 95.0504 C6H7O- 1 95.0502 1.45 + 117.0347 C8H5O- 1 117.0346 0.74 + 119.0502 C8H7O- 1 119.0502 -0.68 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.0034 321719.5 623 + 65.0397 362333.2 702 + 77.0399 282813.5 548 + 93.0347 515397.2 999 + 95.0504 320927.5 622 + 117.0347 452930.6 877 + 119.0502 351864 682 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004401.txt b/Eawag/MSBNK-Eawag-EQ10004401.txt new file mode 100644 index 00000000000..56b1120af97 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004401.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10004401 +RECORD_TITLE: BI-0474; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100044 +CH$NAME: BI-0474 +CH$NAME: (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile +CH$NAME: (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 +CH$LINK: PUBCHEM CID:165416585 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-ADSBAMQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.921 min +MS$FOCUSED_ION: BASE_PEAK 588.2863 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000090000-cf5f33d118b7c303ca5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0756 C3H9N5O2+ 1 147.0751 3.53 + 588.2869 C30H38N9O2S+ 1 588.2864 0.89 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 147.0756 1447105 1 + 588.2869 760508032 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004402.txt b/Eawag/MSBNK-Eawag-EQ10004402.txt new file mode 100644 index 00000000000..261d1aeb07a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004402.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10004402 +RECORD_TITLE: BI-0474; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100044 +CH$NAME: BI-0474 +CH$NAME: (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile +CH$NAME: (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 +CH$LINK: PUBCHEM CID:165416585 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-ADSBAMQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.921 min +MS$FOCUSED_ION: BASE_PEAK 588.2863 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000090000-d6824bd0871f86d90354 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0755 C3H9N5O2+ 1 147.0751 3.02 + 191.064 C10H11N2S+ 1 191.0637 1.21 + 370.2351 C19H28N7O+ 2 370.235 0.38 + 517.2134 C26H29N8O2S+ 1 517.2129 1 + 531.2287 C27H31N8O2S+ 1 531.2285 0.38 + 532.2325 C30H28N8O2+ 1 532.233 -0.88 + 557.2439 C29H33N8O2S+ 1 557.2442 -0.4 + 588.287 C30H38N9O2S+ 1 588.2864 0.99 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 147.0755 1391301.5 2 + 191.064 12203586 20 + 370.2351 8101935 13 + 517.2134 16206887 27 + 531.2287 18586818 31 + 532.2325 2169696.2 3 + 557.2439 4760267.5 8 + 588.287 588400000 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004403.txt b/Eawag/MSBNK-Eawag-EQ10004403.txt new file mode 100644 index 00000000000..cae63e2cee2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004403.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ10004403 +RECORD_TITLE: BI-0474; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100044 +CH$NAME: BI-0474 +CH$NAME: (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile +CH$NAME: (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 +CH$LINK: PUBCHEM CID:165416585 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-ADSBAMQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.921 min +MS$FOCUSED_ION: BASE_PEAK 588.2863 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lf-0420090000-9d69985c87da40a1e62e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.57 + 72.0808 C4H10N+ 1 72.0808 -0.34 + 96.0806 C6H10N+ 1 96.0808 -2.01 + 98.0964 C6H12N+ 1 98.0964 0.16 + 124.0757 C7H10NO+ 1 124.0757 0.37 + 158.0834 C10H10N2+ 2 158.0838 -2.63 + 174.0372 C10H8NS+ 1 174.0372 -0.17 + 191.0638 C10H11N2S+ 1 191.0637 0.25 + 192.0664 C3H10N7OS+ 1 192.0662 1.03 + 284.1505 C15H18N5O+ 2 284.1506 -0.28 + 298.1666 C16H20N5O+ 2 298.1662 1.22 + 299.162 C15H19N6O+ 2 299.1615 1.6 + 314.1626 C11H22N8OS+ 2 314.1632 -1.89 + 325.1402 C16H17N6O2+ 2 325.1408 -1.7 + 339.1922 C18H23N6O+ 2 339.1928 -1.87 + 370.2349 C19H28N7O+ 2 370.235 -0.28 + 517.213 C26H29N8O2S+ 1 517.2129 0.29 + 518.2139 C30H28N7S+ 1 518.2121 3.47 + 531.2289 C27H31N8O2S+ 1 531.2285 0.73 + 532.2313 C30H28N8O2+ 1 532.233 -3.17 + 557.2452 C29H33N8O2S+ 1 557.2442 1.9 + 588.287 C30H38N9O2S+ 1 588.2864 0.99 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 70.0651 1827446.1 13 + 72.0808 2111875.2 16 + 96.0806 1968121.2 15 + 98.0964 3010984.8 23 + 124.0757 3786295.8 28 + 158.0834 2187662.2 16 + 174.0372 1818109.1 13 + 191.0638 130762456 999 + 192.0664 2761824.5 21 + 284.1505 25246548 192 + 298.1666 21751438 166 + 299.162 15268120 116 + 314.1626 1741112.1 13 + 325.1402 914384.9 6 + 339.1922 2359830.8 18 + 370.2349 14354850 109 + 517.213 84426752 645 + 518.2139 6967313 53 + 531.2289 62076076 474 + 532.2313 5482701 41 + 557.2452 28738166 219 + 588.287 75038960 573 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004404.txt b/Eawag/MSBNK-Eawag-EQ10004404.txt new file mode 100644 index 00000000000..2d8be1484de --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004404.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Eawag-EQ10004404 +RECORD_TITLE: BI-0474; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100044 +CH$NAME: BI-0474 +CH$NAME: (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile +CH$NAME: (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 +CH$LINK: PUBCHEM CID:165416585 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-ADSBAMQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.921 min +MS$FOCUSED_ION: BASE_PEAK 588.2863 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-1930000000-746c52c2142dc0189fda +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 -0.7 + 69.0333 C4H5O+ 1 69.0335 -3.43 + 70.0651 C4H8N+ 1 70.0651 0.3 + 72.0807 C4H10N+ 1 72.0808 -0.87 + 79.0543 C6H7+ 1 79.0542 0.66 + 80.0493 C5H6N+ 1 80.0495 -2.32 + 82.0651 C5H8N+ 1 82.0651 -0.23 + 96.0807 C6H10N+ 1 96.0808 -0.9 + 98.0968 C6H12N+ 1 98.0964 3.43 + 123.0917 C7H11N2+ 1 123.0917 0.13 + 124.0757 C7H10NO+ 1 124.0757 -0.3 + 130.0653 C9H8N+ 1 130.0651 1.69 + 131.0729 C9H9N+ 2 131.073 -0.53 + 132.0808 C9H10N+ 1 132.0808 0.41 + 137.0166 C6H5N2S+ 1 137.0168 -1.77 + 140.0493 C10H6N+ 2 140.0495 -0.97 + 143.0607 C9H7N2+ 1 143.0604 2.52 + 147.0265 C9H7S+ 1 147.0263 1.33 + 147.0923 C9H11N2+ 1 147.0917 4.49 + 157.0762 C10H9N2+ 1 157.076 0.93 + 158.0839 C10H10N2+ 2 158.0838 0.56 + 162.0246 C8H6N2S+ 1 162.0246 0.03 + 163.0323 C8H7N2S+ 1 163.0324 -0.99 + 164.0529 C9H10NS+ 1 164.0528 0.6 + 174.0376 C10H8NS+ 1 174.0372 2.55 + 176.0403 C9H8N2S+ 1 176.0403 0.31 + 187.0979 C10H11N4+ 2 187.0978 0.47 + 189.0483 C10H9N2S+ 1 189.0481 0.94 + 191.0638 C10H11N2S+ 1 191.0637 0.33 + 192.0671 C3H10N7OS+ 2 192.0662 4.76 + 201.1135 C11H13N4+ 2 201.1135 0.26 + 228.1253 C12H14N5+ 2 228.1244 4.02 + 230.141 C12H16N5+ 2 230.14 4.27 + 244.1558 C13H18N5+ 2 244.1557 0.46 + 245.1518 C14H19N3O+ 2 245.1523 -2.07 + 282.1355 C15H16N5O+ 2 282.1349 1.86 + 284.1508 C15H18N5O+ 2 284.1506 0.58 + 285.1514 C21H19N+ 2 285.1512 0.57 + 298.1664 C16H20N5O+ 2 298.1662 0.61 + 300.1438 C13H16N8O+ 1 300.1442 -1.28 + 324.1822 C18H22N5O+ 3 324.1819 0.83 + 325.1402 C16H17N6O2+ 2 325.1408 -1.7 + 339.1928 C18H23N6O+ 3 339.1928 0.11 + 517.212 C26H29N8O2S+ 2 517.2129 -1.71 + 557.2436 C29H33N8O2S+ 1 557.2442 -1.06 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 67.0542 950727.9 5 + 69.0333 1956478.6 11 + 70.0651 19850840 113 + 72.0807 6007532 34 + 79.0543 1347351 7 + 80.0493 1003626.6 5 + 82.0651 5578886 31 + 96.0807 5227141 29 + 98.0968 5699078.5 32 + 123.0917 8426686 48 + 124.0757 30048238 171 + 130.0653 4010739.2 22 + 131.0729 1711528.6 9 + 132.0808 7740322.5 44 + 137.0166 2081237.2 11 + 140.0493 1636968.4 9 + 143.0607 2407114.5 13 + 147.0265 2881689.8 16 + 147.0923 2188678 12 + 157.0762 8906789 50 + 158.0839 23577438 134 + 162.0246 2899251.8 16 + 163.0323 3078388.5 17 + 164.0529 6208357.5 35 + 174.0376 12057990 68 + 176.0403 10374472 59 + 187.0979 3523069.2 20 + 189.0483 4083073.8 23 + 191.0638 174747968 999 + 192.0671 9764116 55 + 201.1135 1834006.9 10 + 228.1253 1194314.8 6 + 230.141 4074749.8 23 + 244.1558 1708185.9 9 + 245.1518 9785743 55 + 282.1355 2633199 15 + 284.1508 62531024 357 + 285.1514 6518024.5 37 + 298.1664 31001938 177 + 300.1438 7495842.5 42 + 324.1822 22086306 126 + 325.1402 2897215.8 16 + 339.1928 2441850.2 13 + 517.212 12234669 69 + 557.2436 3079108.8 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004405.txt b/Eawag/MSBNK-Eawag-EQ10004405.txt new file mode 100644 index 00000000000..ec75575d841 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004405.txt @@ -0,0 +1,165 @@ +ACCESSION: MSBNK-Eawag-EQ10004405 +RECORD_TITLE: BI-0474; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100044 +CH$NAME: BI-0474 +CH$NAME: (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile +CH$NAME: (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 +CH$LINK: PUBCHEM CID:165416585 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-ADSBAMQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.921 min +MS$FOCUSED_ION: BASE_PEAK 588.2863 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0596-2910000000-0b75041f1e89da24152e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 0.32 + 68.0496 C4H6N+ 1 68.0495 1.31 + 69.0336 C4H5O+ 1 69.0335 1.1 + 70.0651 C4H8N+ 1 70.0651 0.3 + 72.0808 C4H10N+ 1 72.0808 0.19 + 79.0542 C6H7+ 1 79.0542 -0.79 + 80.0495 C5H6N+ 1 80.0495 0.45 + 81.0335 C5H5O+ 1 81.0335 0.27 + 81.0573 C5H7N+ 1 81.0573 0.29 + 82.0651 C5H8N+ 1 82.0651 -0.5 + 94.0652 C6H8N+ 1 94.0651 0.75 + 95.0489 C6H7O+ 1 95.0491 -2.15 + 96.0445 C5H6NO+ 1 96.0444 1.49 + 96.0808 C6H10N+ 1 96.0808 0.69 + 98.0964 C6H12N+ 1 98.0964 -0.23 + 103.0542 C8H7+ 1 103.0542 -0.18 + 105.0702 C8H9+ 1 105.0699 3.34 + 115.0541 C9H7+ 2 115.0542 -0.68 + 117.0576 C8H7N+ 1 117.0573 2.64 + 123.092 C7H11N2+ 1 123.0917 2.42 + 124.0758 C7H10NO+ 1 124.0757 0.49 + 130.0649 C9H8N+ 2 130.0651 -1.6 + 131.073 C9H9N+ 1 131.073 0.05 + 132.0807 C9H10N+ 2 132.0808 -0.29 + 133.076 C8H9N2+ 2 133.076 -0.37 + 137.0168 C6H5N2S+ 1 137.0168 -0.21 + 140.0499 C10H6N+ 1 140.0495 3.28 + 141.0575 C10H7N+ 1 141.0573 1.32 + 142.0527 C9H6N2+ 1 142.0525 1.34 + 143.0605 C9H7N2+ 1 143.0604 1.14 + 147.0266 C9H7S+ 1 147.0263 1.74 + 147.0916 C9H11N2+ 2 147.0917 -0.7 + 149.0296 C8H7NS+ 1 149.0294 1.77 + 157.0762 C10H9N2+ 1 157.076 0.93 + 158.0839 C10H10N2+ 2 158.0838 0.27 + 159.0138 C9H5NS+ 1 159.0137 0.54 + 161.0821 C8H9N4+ 2 161.0822 -0.23 + 162.0239 C8H6N2S+ 1 162.0246 -4.21 + 162.0657 C8H8N3O+ 1 162.0662 -2.91 + 163.033 C8H7N2S+ 1 163.0324 3.51 + 164.0527 C9H10NS+ 1 164.0528 -0.7 + 173.0299 C10H7NS+ 1 173.0294 2.82 + 173.0825 C9H9N4+ 1 173.0822 2.16 + 174.038 C10H8NS+ 1 174.0372 4.57 + 176.0403 C9H8N2S+ 1 176.0403 0.31 + 185.0816 C2H13N6O2S+ 2 185.0815 0.17 + 187.0978 C10H11N4+ 2 187.0978 -0.27 + 189.0486 C10H9N2S+ 1 189.0481 2.88 + 191.0638 C10H11N2S+ 1 191.0637 0.33 + 201.1139 C11H13N4+ 2 201.1135 1.93 + 202.1095 C10H12N5+ 2 202.1087 3.68 + 228.1248 C12H14N5+ 3 228.1244 2.08 + 230.1401 C12H16N5+ 2 230.14 0.29 + 244.1556 C13H18N5+ 2 244.1557 -0.1 + 245.152 C14H19N3O+ 2 245.1523 -0.95 + 259.1669 C15H21N3O+ 3 259.1679 -3.97 + 282.1346 C15H16N5O+ 2 282.1349 -1.28 + 284.1508 C15H18N5O+ 2 284.1506 0.69 + 298.1666 C16H20N5O+ 2 298.1662 1.32 + 299.162 C15H19N6O+ 2 299.1615 1.6 + 324.1825 C18H22N5O+ 3 324.1819 1.77 +PK$NUM_PEAK: 61 +PK$PEAK: m/z int. rel.int. + 67.0542 2458103.5 36 + 68.0496 2171487.8 32 + 69.0336 3949999.8 58 + 70.0651 21888912 324 + 72.0808 5176558.5 76 + 79.0542 3379924 50 + 80.0495 1612413.9 23 + 81.0335 1175745.1 17 + 81.0573 1863630 27 + 82.0651 12916929 191 + 94.0652 2552572.2 37 + 95.0489 1690355.8 25 + 96.0445 1175450.6 17 + 96.0808 8244111 122 + 98.0964 2167770.5 32 + 103.0542 1362165.4 20 + 105.0702 3102946.8 45 + 115.0541 2331092.2 34 + 117.0576 4374342.5 64 + 123.092 3360605.8 49 + 124.0758 22182254 328 + 130.0649 9924812 147 + 131.073 3524928.8 52 + 132.0807 7571517 112 + 133.076 1096132.5 16 + 137.0168 4962368 73 + 140.0499 4534944 67 + 141.0575 3846496 57 + 142.0527 2919872.5 43 + 143.0605 11777202 174 + 147.0266 5632611 83 + 147.0916 1856136.5 27 + 149.0296 1830790.8 27 + 157.0762 14075790 208 + 158.0839 34258756 507 + 159.0138 3007222.5 44 + 161.0821 1712442 25 + 162.0239 7049171.5 104 + 162.0657 1946012.6 28 + 163.033 4057630 60 + 164.0527 6704369 99 + 173.0299 1215382.4 18 + 173.0825 3106990.5 46 + 174.038 14005774 207 + 176.0403 17402694 257 + 185.0816 1127751.5 16 + 187.0978 10025079 148 + 189.0486 3367208 49 + 191.0638 67409088 999 + 201.1139 2238457.2 33 + 202.1095 3412187 50 + 228.1248 2905616.5 43 + 230.1401 6641856 98 + 244.1556 3141172.8 46 + 245.152 5275014 78 + 259.1669 2743259.8 40 + 282.1346 2592356.8 38 + 284.1508 14507831 215 + 298.1666 6782981 100 + 299.162 1964310.5 29 + 324.1825 3428149.8 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004406.txt b/Eawag/MSBNK-Eawag-EQ10004406.txt new file mode 100644 index 00000000000..322844f94a8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004406.txt @@ -0,0 +1,171 @@ +ACCESSION: MSBNK-Eawag-EQ10004406 +RECORD_TITLE: BI-0474; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100044 +CH$NAME: BI-0474 +CH$NAME: (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile +CH$NAME: (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 +CH$LINK: PUBCHEM CID:165416585 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-ADSBAMQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.921 min +MS$FOCUSED_ION: BASE_PEAK 588.2863 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0536-2900000000-2a4bb6e46ccadd4af356 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0543 C5H7+ 1 67.0542 0.89 + 68.0495 C4H6N+ 1 68.0495 -0.03 + 69.0336 C4H5O+ 1 69.0335 1.21 + 70.0651 C4H8N+ 1 70.0651 -0.57 + 72.0807 C4H10N+ 1 72.0808 -0.55 + 79.0542 C6H7+ 1 79.0542 -0.01 + 80.0494 C5H6N+ 1 80.0495 -1.37 + 81.0337 C5H5O+ 1 81.0335 2.25 + 81.0574 C5H7N+ 1 81.0573 0.76 + 82.0651 C5H8N+ 1 82.0651 -0.32 + 91.0541 C7H7+ 1 91.0542 -1.09 + 94.0652 C6H8N+ 1 94.0651 0.26 + 95.0491 C6H7O+ 1 95.0491 -0.55 + 96.0441 C5H6NO+ 1 96.0444 -2.88 + 96.0808 C6H10N+ 1 96.0808 -0.27 + 103.0538 C8H7+ 2 103.0542 -3.66 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 105.0701 C8H9+ 1 105.0699 1.67 + 106.0653 C7H8N+ 1 106.0651 1.27 + 115.0546 C9H7+ 1 115.0542 3.03 + 116.049 C8H6N+ 2 116.0495 -4.19 + 117.0572 C8H7N+ 2 117.0573 -0.75 + 119.0604 C7H7N2+ 1 119.0604 0.27 + 124.0754 C7H10NO+ 1 124.0757 -2.27 + 129.0447 C8H5N2+ 2 129.0447 -0.42 + 130.0529 C8H6N2+ 1 130.0525 2.53 + 130.0649 C9H8N+ 2 130.0651 -1.6 + 131.0728 C9H9N+ 2 131.073 -1 + 132.0805 C9H10N+ 2 132.0808 -2.13 + 133.0765 C8H9N2+ 1 133.076 3.3 + 134.0184 C8H6S+ 1 134.0185 -0.18 + 135.0142 C7H5NS+ 1 135.0137 3.7 + 135.0262 C8H7S+ 1 135.0263 -0.51 + 137.0167 C6H5N2S+ 1 137.0168 -0.66 + 140.0497 C10H6N+ 1 140.0495 1.65 + 141.0575 C10H7N+ 1 141.0573 1.21 + 143.0603 C9H7N2+ 2 143.0604 -0.25 + 147.0262 C9H7S+ 1 147.0263 -0.44 + 147.0923 C9H11N2+ 1 147.0917 4.17 + 149.0295 C8H7NS+ 1 149.0294 1.16 + 151.0322 C7H7N2S+ 1 151.0324 -1.84 + 157.0761 C10H9N2+ 2 157.076 0.74 + 158.0839 C10H10N2+ 2 158.0838 0.27 + 159.0137 C9H5NS+ 1 159.0137 -0.13 + 159.0793 C9H9N3+ 1 159.0791 1.16 + 161.0172 C8H5N2S+ 1 161.0168 2.67 + 161.0816 C8H9N4+ 2 161.0822 -3.26 + 162.0244 C8H6N2S+ 1 162.0246 -1.39 + 162.0657 C8H8N3O+ 1 162.0662 -2.81 + 163.0326 C8H7N2S+ 1 163.0324 0.79 + 164.0528 C9H10NS+ 1 164.0528 -0.15 + 173.0291 C10H7NS+ 1 173.0294 -1.42 + 173.0813 CH13N6O2S+ 1 173.0815 -1.48 + 175.0317 C9H7N2S+ 1 175.0324 -4.23 + 175.0987 C9H11N4+ 2 175.0978 4.96 + 176.0402 C9H8N2S+ 1 176.0403 -0.29 + 185.0818 C2H13N6O2S+ 2 185.0815 1.74 + 187.0978 C10H11N4+ 2 187.0978 0.14 + 191.0636 C10H11N2S+ 1 191.0637 -0.63 + 201.1137 C11H13N4+ 2 201.1135 1.32 + 202.1088 C10H12N5+ 2 202.1087 0.51 + 228.1243 C12H14N5+ 2 228.1244 -0.2 + 230.1401 C12H16N5+ 2 230.14 0.36 + 284.1512 C15H18N5O+ 2 284.1506 2.09 +PK$NUM_PEAK: 64 +PK$PEAK: m/z int. rel.int. + 67.0543 2730169.8 118 + 68.0495 2161554.5 93 + 69.0336 4351061 189 + 70.0651 15655561 680 + 72.0807 4851124.5 210 + 79.0542 2896568.2 125 + 80.0494 3753782 163 + 81.0337 1311755.8 57 + 81.0574 2491254.5 108 + 82.0651 13996193 608 + 91.0541 1377643.1 59 + 94.0652 2279238 99 + 95.0491 1214248.5 52 + 96.0441 893561.2 38 + 96.0808 4572854 198 + 103.0538 3870408 168 + 105.0448 1517766.5 65 + 105.0701 3414712.2 148 + 106.0653 1937479.2 84 + 115.0546 2744706 119 + 116.049 1618186.1 70 + 117.0572 9038153 392 + 119.0604 3083921.5 134 + 124.0754 9471439 411 + 129.0447 1491701.6 64 + 130.0529 1901866.4 82 + 130.0649 14397445 625 + 131.0728 5616696.5 244 + 132.0805 6268054.5 272 + 133.0765 1607793 69 + 134.0184 845484.9 36 + 135.0142 1140304.1 49 + 135.0262 2164980.2 94 + 137.0167 7632732 331 + 140.0497 5623663 244 + 141.0575 9891744 429 + 143.0603 21625376 940 + 147.0262 7632815.5 331 + 147.0923 1183280.6 51 + 149.0295 2765203.8 120 + 151.0322 1575662.5 68 + 157.0761 17298018 751 + 158.0839 22982224 999 + 159.0137 6352880 276 + 159.0793 3683162.8 160 + 161.0172 1450886.5 63 + 161.0816 4412003 191 + 162.0244 11808936 513 + 162.0657 1173793.2 51 + 163.0326 4030141 175 + 164.0528 4658499 202 + 173.0291 2193346 95 + 173.0813 5093553.5 221 + 175.0317 7338553 318 + 175.0987 1489365.6 64 + 176.0402 14706929 639 + 185.0818 1932548.5 84 + 187.0978 11288791 490 + 191.0636 19085000 829 + 201.1137 3501523.8 152 + 202.1088 2499869.8 108 + 228.1243 1573080.4 68 + 230.1401 3607222 156 + 284.1512 2424471 105 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004407.txt b/Eawag/MSBNK-Eawag-EQ10004407.txt new file mode 100644 index 00000000000..f3f454a92fc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004407.txt @@ -0,0 +1,187 @@ +ACCESSION: MSBNK-Eawag-EQ10004407 +RECORD_TITLE: BI-0474; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100044 +CH$NAME: BI-0474 +CH$NAME: (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile +CH$NAME: (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 +CH$LINK: PUBCHEM CID:165416585 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-ADSBAMQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.921 min +MS$FOCUSED_ION: BASE_PEAK 588.2863 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-052f-2900000000-127ee2fb382f5c898234 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.09 + 68.0496 C4H6N+ 1 68.0495 1.42 + 68.9792 C3HS+ 1 68.9793 -2.14 + 69.0333 C4H5O+ 1 69.0335 -3.43 + 70.0652 C4H8N+ 1 70.0651 0.95 + 70.9949 C3H3S+ 1 70.995 -0.78 + 72.0807 C4H10N+ 1 72.0808 -0.76 + 77.0387 C6H5+ 1 77.0386 1.08 + 78.0338 C5H4N+ 1 78.0338 -0.32 + 79.0541 C6H7+ 1 79.0542 -1.27 + 80.0494 C5H6N+ 1 80.0495 -0.6 + 81.0572 C5H7N+ 1 81.0573 -1.02 + 82.0651 C5H8N+ 1 82.0651 -0.32 + 89.0386 C7H5+ 1 89.0386 0.1 + 90.034 C6H4N+ 1 90.0338 2.12 + 90.0464 C7H6+ 1 90.0464 -0.45 + 91.0292 C5H3N2+ 1 91.0291 0.99 + 91.0544 C7H7+ 1 91.0542 2.01 + 92.0496 C6H6N+ 1 92.0495 0.81 + 93.0448 C5H5N2+ 1 93.0447 0.69 + 94.0655 C6H8N+ 1 94.0651 3.59 + 95.0494 C6H7O+ 1 95.0491 2.5 + 103.0295 C6H3N2+ 1 103.0291 3.95 + 103.0543 C8H7+ 1 103.0542 1.01 + 104.0495 C7H6N+ 1 104.0495 0.38 + 105.0447 C6H5N2+ 1 105.0447 -0.38 + 105.0699 C8H9+ 1 105.0699 -0.07 + 106.0649 C7H8N+ 1 106.0651 -1.97 + 114.0464 C9H6+ 1 114.0464 -0.03 + 115.0417 C8H5N+ 1 115.0417 0.8 + 115.0543 C9H7+ 1 115.0542 0.78 + 116.0495 C8H6N+ 1 116.0495 0.61 + 117.045 C7H5N2+ 1 117.0447 2.27 + 117.0574 C8H7N+ 1 117.0573 0.94 + 118.0527 C7H6N2+ 1 118.0525 0.97 + 119.0606 C7H7N2+ 1 119.0604 1.68 + 121.0104 C7H5S+ 1 121.0106 -1.78 + 129.0447 C8H5N2+ 2 129.0447 -0.06 + 130.0528 C8H6N2+ 1 130.0525 1.94 + 130.0649 C9H8N+ 2 130.0651 -1.6 + 131.0603 C8H7N2+ 2 131.0604 -0.51 + 131.0725 C9H9N+ 2 131.073 -3.09 + 132.0561 C7H6N3+ 1 132.0556 3.8 + 134.0187 C8H6S+ 1 134.0185 1.53 + 135.0138 C7H5NS+ 1 135.0137 0.76 + 135.0263 C8H7S+ 1 135.0263 0.17 + 135.0557 C7H7N2O+ 1 135.0553 3 + 137.0166 C6H5N2S+ 1 137.0168 -1.22 + 140.0494 C10H6N+ 2 140.0495 -0.64 + 141.0569 C10H7N+ 2 141.0573 -2.68 + 142.0525 C9H6N2+ 2 142.0525 -0.48 + 143.0604 C9H7N2+ 2 143.0604 0.18 + 144.0556 C8H6N3+ 2 144.0556 0 + 145.0635 C8H7N3+ 2 145.0634 0.12 + 146.0056 C8H4NS+ 1 146.0059 -2 + 147.026 C9H7S+ 1 147.0263 -2.1 + 148.0214 C8H6NS+ 1 148.0215 -0.81 + 149.0295 C8H7NS+ 1 149.0294 0.65 + 151.0326 C7H7N2S+ 1 151.0324 1.19 + 155.0611 C10H7N2+ 1 155.0604 4.46 + 157.0765 C10H9N2+ 1 157.076 3.26 + 158.0845 C10H10N2+ 1 158.0838 4.13 + 159.0138 C9H5NS+ 1 159.0137 0.54 + 159.0795 C9H9N3+ 1 159.0791 2.22 + 161.017 C8H5N2S+ 1 161.0168 1.06 + 161.0825 C8H9N4+ 1 161.0822 2.33 + 173.082 C9H9N4+ 2 173.0822 -1.27 + 174.024 C9H6N2S+ 1 174.0246 -3.31 + 175.0324 C9H7N2S+ 1 175.0324 -0.48 + 176.0405 C9H8N2S+ 1 176.0403 1.44 + 185.0821 C10H9N4+ 2 185.0822 -0.21 + 187.0977 C10H11N4+ 2 187.0978 -0.51 +PK$NUM_PEAK: 72 +PK$PEAK: m/z int. rel.int. + 65.0386 3009758.2 201 + 68.0496 3030071.8 202 + 68.9792 1332878.8 89 + 69.0333 1317785.2 88 + 70.0652 3701247.5 247 + 70.9949 1475852.5 98 + 72.0807 2147310.8 143 + 77.0387 3617667.8 242 + 78.0338 1514664.6 101 + 79.0541 3058817 204 + 80.0494 4045126.2 270 + 81.0572 1813796 121 + 82.0651 2322563 155 + 89.0386 1943734.1 130 + 90.034 1158233.2 77 + 90.0464 2189794.8 146 + 91.0292 2978854 199 + 91.0544 3300800.2 220 + 92.0496 1644759.2 110 + 93.0448 3556145.5 237 + 94.0655 1614129.4 107 + 95.0494 2057030.8 137 + 103.0295 1286425.1 86 + 103.0543 9862423 659 + 104.0495 2008038 134 + 105.0447 5235083.5 350 + 105.0699 2023689.4 135 + 106.0649 1605402.5 107 + 114.0464 1990708.2 133 + 115.0417 1099931.5 73 + 115.0543 2619416 175 + 116.0495 5598423.5 374 + 117.045 3583358 239 + 117.0574 8320849.5 556 + 118.0527 2848637.2 190 + 119.0606 5164941.5 345 + 121.0104 4066775.2 272 + 129.0447 4490133.5 300 + 130.0528 1638541.1 109 + 130.0649 12464461 833 + 131.0603 1627835.6 108 + 131.0725 3031282 202 + 132.0561 1461396.9 97 + 134.0187 1962421.9 131 + 135.0138 1802786.8 120 + 135.0263 2573754 172 + 135.0557 1461955.6 97 + 137.0166 4097345.2 274 + 140.0494 8688131 581 + 141.0569 4431782.5 296 + 142.0525 7578319.5 507 + 143.0604 14932320 999 + 144.0556 2221038.2 148 + 145.0635 2300624.2 153 + 146.0056 1274810.8 85 + 147.026 5236425.5 350 + 148.0214 6274476 419 + 149.0295 3324458.8 222 + 151.0326 1023880.8 68 + 155.0611 813900.7 54 + 157.0765 9575662 640 + 158.0845 2653057.2 177 + 159.0138 8292577 554 + 159.0795 2557830.8 171 + 161.017 5792344 387 + 161.0825 1343942.6 89 + 173.082 5282634.5 353 + 174.024 1460778 97 + 175.0324 8809947 589 + 176.0405 3654065.5 244 + 185.0821 1168290.2 78 + 187.0977 2981341.8 199 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004408.txt b/Eawag/MSBNK-Eawag-EQ10004408.txt new file mode 100644 index 00000000000..f3ffd023b0b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004408.txt @@ -0,0 +1,183 @@ +ACCESSION: MSBNK-Eawag-EQ10004408 +RECORD_TITLE: BI-0474; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100044 +CH$NAME: BI-0474 +CH$NAME: (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile +CH$NAME: (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 +CH$LINK: PUBCHEM CID:165416585 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-ADSBAMQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.921 min +MS$FOCUSED_ION: BASE_PEAK 588.2863 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006x-4900000000-1ea90ca2c133bca44cc7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 1 63.0229 -1.74 + 64.0181 C4H2N+ 1 64.0182 -0.65 + 65.0386 C5H5+ 1 65.0386 0.32 + 66.0338 C4H4N+ 1 66.0338 -0.16 + 67.0291 C3H3N2+ 1 67.0291 -0.17 + 67.0416 C4H5N+ 1 67.0417 -0.66 + 68.0495 C4H6N+ 1 68.0495 -0.03 + 68.9794 C3HS+ 1 68.9793 0.74 + 70.0651 C4H8N+ 1 70.0651 -0.57 + 76.0183 C5H2N+ 1 76.0182 1.18 + 77.0384 C6H5+ 1 77.0386 -1.79 + 78.0339 C5H4N+ 1 78.0338 1.54 + 79.0291 C4H3N2+ 1 79.0291 0.15 + 79.0543 C6H7+ 1 79.0542 0.37 + 80.0497 C5H6N+ 1 80.0495 2.83 + 82.0655 C5H8N+ 1 82.0651 4.7 + 89.0386 C7H5+ 1 89.0386 -0.07 + 90.034 C6H4N+ 1 90.0338 1.7 + 90.0462 C7H6+ 1 90.0464 -1.81 + 91.0294 C5H3N2+ 1 91.0291 3.17 + 91.0416 C6H5N+ 1 91.0417 -0.64 + 91.0543 C7H7+ 1 91.0542 0.59 + 92.0496 C6H6N+ 1 92.0495 1.06 + 93.0448 C5H5N2+ 1 93.0447 0.69 + 95.0491 C6H7O+ 1 95.0491 -0.79 + 96.0443 C5H6NO+ 1 96.0444 -1.13 + 97.0106 C5H5S+ 1 97.0106 -0.13 + 102.0337 C7H4N+ 1 102.0338 -0.84 + 103.0296 C6H3N2+ 1 103.0291 4.77 + 103.0542 C8H7+ 1 103.0542 0.05 + 104.0495 C7H6N+ 1 104.0495 0.67 + 105.0445 C6H5N2+ 1 105.0447 -1.9 + 108.0029 C6H4S+ 1 108.0028 0.81 + 113.0387 C9H5+ 1 113.0386 0.7 + 114.0342 C8H4N+ 1 114.0338 3 + 114.0464 C9H6+ 1 114.0464 0.24 + 115.0418 C8H5N+ 1 115.0417 1.67 + 115.0541 C9H7+ 2 115.0542 -1.21 + 116.0492 C8H6N+ 2 116.0495 -2.09 + 117.0451 C7H5N2+ 1 117.0447 3.25 + 117.0576 C8H7N+ 1 117.0573 2.25 + 118.0526 C7H6N2+ 1 118.0525 0.71 + 119.0603 C7H7N2+ 1 119.0604 -0.37 + 121.0106 C7H5S+ 1 121.0106 -0.58 + 121.0401 C6H5N2O+ 1 121.0396 3.9 + 129.0448 C8H5N2+ 1 129.0447 0.29 + 130.0396 C7H4N3+ 1 130.04 -2.96 + 130.0528 C8H6N2+ 1 130.0525 2.06 + 130.0651 C9H8N+ 2 130.0651 -0.54 + 131.0605 C8H7N2+ 1 131.0604 1.01 + 132.0563 C7H6N3+ 1 132.0556 4.84 + 134.0059 C7H4NS+ 1 134.0059 -0.04 + 135.0137 C7H5NS+ 1 135.0137 -0.26 + 135.0552 C7H7N2O+ 1 135.0553 -0.73 + 137.0166 C6H5N2S+ 1 137.0168 -1.77 + 140.0494 C10H6N+ 2 140.0495 -0.64 + 141.0571 C10H7N+ 2 141.0573 -1.27 + 142.0525 C9H6N2+ 2 142.0525 -0.48 + 143.0606 C9H7N2+ 1 143.0604 1.46 + 144.0557 C8H6N3+ 2 144.0556 0.31 + 145.0632 C8H7N3+ 2 145.0634 -1.88 + 146.0061 C8H4NS+ 1 146.0059 1.44 + 147.0268 C9H7S+ 1 147.0263 3.72 + 148.0216 C8H6NS+ 1 148.0215 0.22 + 155.0605 C10H7N2+ 2 155.0604 0.72 + 157.076 C10H9N2+ 2 157.076 -0.43 + 159.014 C9H5NS+ 1 159.0137 1.89 + 161.0174 C8H5N2S+ 1 161.0168 3.71 + 173.0816 CH13N6O2S+ 2 173.0815 0.73 + 175.0321 C9H7N2S+ 1 175.0324 -2.05 +PK$NUM_PEAK: 70 +PK$PEAK: m/z int. rel.int. + 63.0228 4441532.5 314 + 64.0181 4883032.5 346 + 65.0386 4414295 313 + 66.0338 2123853.2 150 + 67.0291 1226349.5 86 + 67.0416 993706.6 70 + 68.0495 3113240.2 220 + 68.9794 1581829.1 112 + 70.0651 2072298.6 146 + 76.0183 3096791 219 + 77.0384 6123664.5 434 + 78.0339 3148119.2 223 + 79.0291 1926071 136 + 79.0543 3004272 213 + 80.0497 4580875 324 + 82.0655 1333979.4 94 + 89.0386 8590678 609 + 90.034 4543670 322 + 90.0462 4716772 334 + 91.0294 3872485 274 + 91.0416 2193985.5 155 + 91.0543 5195158 368 + 92.0496 2171198.5 153 + 93.0448 3147817.2 223 + 95.0491 5630650.5 399 + 96.0443 1912560.1 135 + 97.0106 1940994 137 + 102.0337 1459794.9 103 + 103.0296 1985395.5 140 + 103.0542 10404677 737 + 104.0495 3277357.2 232 + 105.0445 6334455 449 + 108.0029 2337817.2 165 + 113.0387 2234256.2 158 + 114.0342 2257698.5 160 + 114.0464 2216189.2 157 + 115.0418 4315266 306 + 115.0541 2924486.2 207 + 116.0492 9988826 708 + 117.0451 4866783 345 + 117.0576 4184179.8 296 + 118.0526 2770536.2 196 + 119.0603 2287192 162 + 121.0106 14086731 999 + 121.0401 909217.5 64 + 129.0448 6512527 461 + 130.0396 2879565.2 204 + 130.0528 1443523.8 102 + 130.0651 12196216 864 + 131.0605 2513552.2 178 + 132.0563 1358508.1 96 + 134.0059 4175823.8 296 + 135.0137 2386094 169 + 135.0552 1721368 122 + 137.0166 1114862 79 + 140.0494 8266377 586 + 141.0571 1223670 86 + 142.0525 10736753 761 + 143.0606 6371841 451 + 144.0557 2866184.2 203 + 145.0632 1203981.1 85 + 146.0061 1614908.2 114 + 147.0268 1772784.6 125 + 148.0216 6924921.5 491 + 155.0605 1664954.9 118 + 157.076 2674193 189 + 159.014 4878236.5 345 + 161.0174 4789124.5 339 + 173.0816 2188644.5 155 + 175.0321 3835307.8 271 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004409.txt b/Eawag/MSBNK-Eawag-EQ10004409.txt new file mode 100644 index 00000000000..6ebc0dbdf75 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004409.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-Eawag-EQ10004409 +RECORD_TITLE: BI-0474; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100044 +CH$NAME: BI-0474 +CH$NAME: (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile +CH$NAME: (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 +CH$LINK: PUBCHEM CID:165416585 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-ADSBAMQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-622 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.921 min +MS$FOCUSED_ION: BASE_PEAK 588.2863 +MS$FOCUSED_ION: PRECURSOR_M/Z 588.2864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03ms-9800000000-37e3127a7c62e8ef3b61 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.35 + 64.0182 C4H2N+ 1 64.0182 -0.06 + 65.0386 C5H5+ 1 65.0386 0.56 + 66.0339 C4H4N+ 1 66.0338 0.42 + 67.029 C3H3N2+ 1 67.0291 -0.51 + 67.0417 C4H5N+ 1 67.0417 0.13 + 68.0495 C4H6N+ 1 68.0495 -0.03 + 68.9793 C3HS+ 1 68.9793 -1.14 + 70.9953 C3H3S+ 1 70.995 3.63 + 75.0229 C6H3+ 1 75.0229 -0.63 + 76.0182 C5H2N+ 1 76.0182 -0.23 + 77.0386 C6H5+ 1 77.0386 0.48 + 78.0339 C5H4N+ 1 78.0338 0.56 + 79.029 C4H3N2+ 1 79.0291 -1.29 + 80.0495 C5H6N+ 1 80.0495 0.54 + 89.0387 C7H5+ 1 89.0386 0.87 + 90.0339 C6H4N+ 1 90.0338 1.02 + 90.0463 C7H6+ 1 90.0464 -0.62 + 91.0292 C5H3N2+ 1 91.0291 1.49 + 91.0416 C6H5N+ 1 91.0417 -0.8 + 91.0543 C7H7+ 1 91.0542 0.76 + 92.0493 C6H6N+ 1 92.0495 -1.43 + 93.0446 C5H5N2+ 1 93.0447 -1.61 + 95.049 C6H7O+ 1 95.0491 -1.35 + 96.0444 C5H6NO+ 1 96.0444 -0.42 + 102.034 C7H4N+ 1 102.0338 1.85 + 103.0288 C6H3N2+ 1 103.0291 -2.79 + 103.0542 C8H7+ 1 103.0542 -0.1 + 104.0494 C7H6N+ 1 104.0495 -0.35 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 108.0029 C6H4S+ 1 108.0028 0.6 + 113.0389 C9H5+ 1 113.0386 2.45 + 114.0339 C8H4N+ 1 114.0338 0.26 + 115.0417 C8H5N+ 1 115.0417 0.6 + 116.0494 C8H6N+ 2 116.0495 -0.64 + 117.0445 C7H5N2+ 1 117.0447 -1.71 + 117.0572 C8H7N+ 2 117.0573 -0.69 + 118.052 C7H6N2+ 1 118.0525 -4.97 + 121.0107 C7H5S+ 1 121.0106 0.81 + 121.0395 C6H5N2O+ 1 121.0396 -0.96 + 129.0448 C8H5N2+ 1 129.0447 0.65 + 130.0406 C7H4N3+ 1 130.04 4.78 + 130.065 C9H8N+ 2 130.0651 -1.13 + 131.0605 C8H7N2+ 1 131.0604 0.77 + 134.0059 C7H4NS+ 1 134.0059 -0.27 + 140.0492 C10H6N+ 2 140.0495 -1.95 + 142.0524 C9H6N2+ 2 142.0525 -1.02 + 143.0606 C9H7N2+ 1 143.0604 1.88 + 146.0065 C8H4NS+ 1 146.0059 4.27 + 148.0218 C8H6NS+ 1 148.0215 1.77 + 161.0168 C8H5N2S+ 1 161.0168 0.2 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 63.0229 6944949.5 508 + 64.0182 7448961.5 545 + 65.0386 5737784.5 420 + 66.0339 1659869.4 121 + 67.029 934083.7 68 + 67.0417 1833448.8 134 + 68.0495 1611028.4 118 + 68.9793 3689439.5 270 + 70.9953 961907.6 70 + 75.0229 2929135.8 214 + 76.0182 6189473.5 453 + 77.0386 8082798.5 592 + 78.0339 3041332.8 222 + 79.029 1477162.1 108 + 80.0495 3807729.8 279 + 89.0387 13631609 999 + 90.0339 5254240 385 + 90.0463 2237537.5 163 + 91.0292 3719509 272 + 91.0416 2553237.5 187 + 91.0543 3852529.5 282 + 92.0493 1796739.9 131 + 93.0446 1699969.2 124 + 95.049 8521869 624 + 96.0444 1874964.8 137 + 102.034 963051.2 70 + 103.0288 3610755 264 + 103.0542 6872841.5 503 + 104.0494 2937734.2 215 + 105.0448 6877565 504 + 108.0029 1924336.4 141 + 113.0389 1945395.5 142 + 114.0339 3301901.2 241 + 115.0417 4850591 355 + 116.0494 6203720.5 454 + 117.0445 1867752.6 136 + 117.0572 2655863.5 194 + 118.052 1772022.2 129 + 121.0107 12635410 925 + 121.0395 1300896.1 95 + 129.0448 3111226 228 + 130.0406 1037968.6 76 + 130.065 4471893.5 327 + 131.0605 1777923.2 130 + 134.0059 4005649.8 293 + 140.0492 4469762 327 + 142.0524 5912074.5 433 + 143.0606 1050584.8 76 + 146.0065 1701204.4 124 + 148.0218 2485529 182 + 161.0168 1899075.9 139 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004451.txt b/Eawag/MSBNK-Eawag-EQ10004451.txt new file mode 100644 index 00000000000..cab920f0095 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004451.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10004451 +RECORD_TITLE: BI-0474; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100044 +CH$NAME: BI-0474 +CH$NAME: (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile +CH$NAME: (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 +CH$LINK: PUBCHEM CID:165416585 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-ADSBAMQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.953 min +MS$FOCUSED_ION: BASE_PEAK 632.2773 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0100090000-68e3672e7df65b0c7592 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.0388 C9H8NS- 1 162.0383 3.32 + 172.0879 C10H10N3- 2 172.088 -0.97 + 173.0723 C10H9N2O- 1 173.072 1.64 + 189.0491 C10H9N2S- 1 189.0492 -0.49 + 190.0525 C5H10N4O2S- 2 190.053 -2.67 + 482.2701 C30H34N4O2- 2 482.2687 2.77 + 516.2549 C28H34N7OS- 2 516.2551 -0.33 + 526.3055 C29H36N9O- 1 526.3048 1.22 + 559.2612 C29H35N8O2S- 1 559.2609 0.56 + 586.2722 C30H36N9O2S- 1 586.2718 0.58 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 162.0388 98995.6 5 + 172.0879 183396.9 9 + 173.0723 181416 9 + 189.0491 2070926.8 110 + 190.0525 129951.2 6 + 482.2701 66618.9 3 + 516.2549 61372.7 3 + 526.3055 241265.8 12 + 559.2612 2784413.5 148 + 586.2722 18700764 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004452.txt b/Eawag/MSBNK-Eawag-EQ10004452.txt new file mode 100644 index 00000000000..e2d373cbef5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004452.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10004452 +RECORD_TITLE: BI-0474; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100044 +CH$NAME: BI-0474 +CH$NAME: (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile +CH$NAME: (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 +CH$LINK: PUBCHEM CID:165416585 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-ADSBAMQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.953 min +MS$FOCUSED_ION: BASE_PEAK 632.2773 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08g0-0900020000-fbda5c8b2cd9a71e929e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0144 C3HN2- 1 65.0145 -1.64 + 135.0018 C6H3N2S- 1 135.0022 -3.32 + 147.0147 C8H5NS- 1 147.0148 -0.93 + 150.0385 C8H8NS- 1 150.0383 1.39 + 155.0614 C10H7N2- 2 155.0615 -0.4 + 161.0301 C9H7NS- 1 161.0305 -1.98 + 162.0382 C9H8NS- 1 162.0383 -0.82 + 163.0416 C4H9N3O2S- 1 163.0421 -3.07 + 171.0565 C10H7N2O- 1 171.0564 0.82 + 172.0879 C10H10N3- 2 172.088 -0.61 + 173.0722 C10H9N2O- 1 173.072 0.67 + 173.0909 C3H9N8O- 1 173.0905 2.63 + 178.033 C9H8NOS- 1 178.0332 -0.91 + 189.0491 C10H9N2S- 1 189.0492 -0.49 + 190.0527 C5H10N4O2S- 1 190.053 -1.79 + 205.044 C10H9N2OS- 1 205.0441 -0.49 + 482.268 C30H34N4O2- 2 482.2687 -1.47 + 484.2843 C30H36N4O2- 2 484.2844 -0.07 + 516.2556 C28H34N7OS- 2 516.2551 0.97 + 559.261 C29H35N8O2S- 1 559.2609 0.12 + 586.2697 C30H36N9O2S- 1 586.2718 -3.69 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 65.0144 27478.6 6 + 135.0018 77415.9 17 + 147.0147 398487.1 91 + 150.0385 27916.4 6 + 155.0614 45166.1 10 + 161.0301 71459 16 + 162.0382 4359504 999 + 163.0416 273221.6 62 + 171.0565 240084.6 55 + 172.0879 754534.7 172 + 173.0722 460865.3 105 + 173.0909 45402.8 10 + 178.033 495944.7 113 + 189.0491 4168990.2 955 + 190.0527 353887.3 81 + 205.044 853483.8 195 + 482.268 174400.8 39 + 484.2843 109506 25 + 516.2556 252695.4 57 + 559.261 3134188.5 718 + 586.2697 149004.8 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004453.txt b/Eawag/MSBNK-Eawag-EQ10004453.txt new file mode 100644 index 00000000000..4e250d5ad71 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004453.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ10004453 +RECORD_TITLE: BI-0474; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100044 +CH$NAME: BI-0474 +CH$NAME: (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile +CH$NAME: (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 +CH$LINK: PUBCHEM CID:165416585 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-ADSBAMQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.953 min +MS$FOCUSED_ION: BASE_PEAK 632.2773 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-9dc67283c5e82dc7eec8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0021 C6H3N2S- 1 135.0022 -1.06 + 135.0272 C8H7S- 1 135.0274 -1.32 + 147.0148 C8H5NS- 1 147.0148 -0.1 + 148.0185 C3H6N3O2S- 1 148.0186 -1.04 + 150.0377 C8H8NS- 1 150.0383 -4 + 151.0222 C8H7OS- 1 151.0223 -0.58 + 155.0612 C10H7N2- 2 155.0615 -1.49 + 162.0382 C9H8NS- 1 162.0383 -0.44 + 163.0427 C4H9N3O2S- 2 163.0421 3.48 + 171.0562 C10H7N2O- 1 171.0564 -1.32 + 172.0881 C10H10N3- 2 172.088 0.36 + 173.0723 C10H9N2O- 1 173.072 1.38 + 173.0902 C3H9N8O- 1 173.0905 -1.6 + 178.033 C9H8NOS- 1 178.0332 -0.91 + 188.0411 C10H8N2S- 1 188.0414 -1.57 + 189.0492 C10H9N2S- 1 189.0492 -0.17 + 205.0441 C10H9N2OS- 1 205.0441 -0.26 + 368.2204 C21H28N4O2- 2 368.2218 -3.75 + 482.2687 C30H34N4O2- 3 482.2687 -0.08 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 135.0021 96648.1 29 + 135.0272 71870.6 22 + 147.0148 1142941 351 + 148.0185 64944.3 19 + 150.0377 36009.2 11 + 151.0222 78274.8 24 + 155.0612 69480.4 21 + 162.0382 3246646.8 999 + 163.0427 254777.2 78 + 171.0562 148617.3 45 + 172.0881 430620.1 132 + 173.0723 304149.4 93 + 173.0902 30790.5 9 + 178.033 431767.8 132 + 188.0411 25944.5 7 + 189.0492 1366921.6 420 + 205.0441 204611.7 62 + 368.2204 38825.6 11 + 482.2687 126867.3 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004454.txt b/Eawag/MSBNK-Eawag-EQ10004454.txt new file mode 100644 index 00000000000..e37a09c4595 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004454.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ10004454 +RECORD_TITLE: BI-0474; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100044 +CH$NAME: BI-0474 +CH$NAME: (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile +CH$NAME: (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 +CH$LINK: PUBCHEM CID:165416585 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-ADSBAMQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.953 min +MS$FOCUSED_ION: BASE_PEAK 632.2773 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ot-0900000000-88c7e39dafb2fef2ce1d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0147 C3HN2- 1 65.0145 2.47 + 135.0025 C6H3N2S- 1 135.0022 1.77 + 135.0278 C8H7S- 1 135.0274 3.08 + 147.0148 C8H5NS- 1 147.0148 0.11 + 148.0186 C3H6N3O2S- 2 148.0186 -0.11 + 150.038 C8H8NS- 1 150.0383 -2.17 + 151.0224 C8H7OS- 1 151.0223 0.84 + 155.0621 C10H7N2- 1 155.0615 4.03 + 161.0305 C9H7NS- 1 161.0305 0.38 + 162.0382 C9H8NS- 1 162.0383 -0.63 + 171.0565 C10H7N2O- 1 171.0564 0.91 + 172.088 C10H10N3- 2 172.088 0.09 + 173.0722 C10H9N2O- 1 173.072 0.76 + 178.0332 C9H8NOS- 1 178.0332 -0.14 + 187.0335 C10H7N2S- 1 187.0335 -0.37 + 188.0407 C10H8N2S- 1 188.0414 -3.68 + 189.0492 C10H9N2S- 1 189.0492 0.07 + 190.0204 C9H6N2OS- 1 190.0206 -1.39 + 205.0444 C10H9N2OS- 1 205.0441 1.3 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 65.0147 21555 17 + 135.0025 40866.2 32 + 135.0278 68623.6 54 + 147.0148 1258224.1 999 + 148.0186 59235.3 47 + 150.038 39116.7 31 + 151.0224 47769.4 37 + 155.0621 41855.3 33 + 161.0305 77096.7 61 + 162.0382 1083980.2 860 + 171.0565 57842.2 45 + 172.088 191042.8 151 + 173.0722 125598.5 99 + 178.0332 120407.1 95 + 187.0335 21831 17 + 188.0407 86797.1 68 + 189.0492 467288.6 371 + 190.0204 67196.6 53 + 205.0444 63545.2 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004455.txt b/Eawag/MSBNK-Eawag-EQ10004455.txt new file mode 100644 index 00000000000..02a3bd328b7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004455.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ10004455 +RECORD_TITLE: BI-0474; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100044 +CH$NAME: BI-0474 +CH$NAME: (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile +CH$NAME: (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 +CH$LINK: PUBCHEM CID:165416585 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-ADSBAMQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.953 min +MS$FOCUSED_ION: BASE_PEAK 632.2773 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ot-0900000000-1cdd94a0cc2b268b0b9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0146 C3HN2- 1 65.0145 1.18 + 97.012 C5H5S- 1 97.0117 2.85 + 118.0665 C8H8N- 1 118.0662 2.63 + 123.0277 C7H7S- 1 123.0274 2.21 + 135.0276 C8H7S- 1 135.0274 1.73 + 147.0148 C8H5NS- 1 147.0148 0 + 148.0185 C3H6N3O2S- 1 148.0186 -1.04 + 155.0611 C10H7N2- 2 155.0615 -2.47 + 161.0309 C9H7NS- 1 161.0305 2.85 + 162.038 C9H8NS- 1 162.0383 -1.67 + 163.0456 C9H9NS- 1 163.0461 -3.22 + 172.0885 C10H10N3- 1 172.088 2.58 + 173.0723 C10H9N2O- 1 173.072 1.55 + 178.033 C9H8NOS- 1 178.0332 -1.42 + 188.0417 C10H8N2S- 1 188.0414 1.84 + 189.0492 C10H9N2S- 1 189.0492 0.23 + 190.0203 C9H6N2OS- 1 190.0206 -1.63 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 65.0146 21295 23 + 97.012 18759 20 + 118.0665 36801.3 41 + 123.0277 19164.3 21 + 135.0276 50277.1 56 + 147.0148 896213.3 999 + 148.0185 54015.6 60 + 155.0611 35719.9 39 + 161.0309 43355.5 48 + 162.038 436424.7 486 + 163.0456 96123.4 107 + 172.0885 36382.8 40 + 173.0723 53498.7 59 + 178.033 43757.4 48 + 188.0417 135236.5 150 + 189.0492 117191.9 130 + 190.0203 56885.3 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004456.txt b/Eawag/MSBNK-Eawag-EQ10004456.txt new file mode 100644 index 00000000000..b62ba926af2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004456.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10004456 +RECORD_TITLE: BI-0474; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100044 +CH$NAME: BI-0474 +CH$NAME: (S)-4-(3-(4-(4-Acryloylpiperazin-1-yl)-6-((S)-2,4-dimethylpiperazin-1-yl)pyridin-2-yl)-1,2,4-oxadiazol-5-yl)-2-amino-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile +CH$NAME: (4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C30H37N9O2S +CH$EXACT_MASS: 587.279092424 +CH$SMILES: C[C@H]1CN(C)CCN1C1=CC(=CC(=N1)C1=NOC(=N1)[C@@]1(C)CCCC2=C1C(C#N)=C(N)S2)N1CCN(CC1)C(=O)C=C +CH$IUPAC: InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 +CH$LINK: PUBCHEM CID:165416585 +CH$LINK: INCHIKEY CKAMBYUZKWQCKJ-ADSBAMQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-619 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.953 min +MS$FOCUSED_ION: BASE_PEAK 632.2773 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-e9d21d4fd9cc504b4bd4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0145 C3HN2- 1 65.0145 0.36 + 74.0035 C5N- 1 74.0036 -2.14 + 118.0667 C8H8N- 1 118.0662 3.72 + 135.0278 C8H7S- 1 135.0274 3.31 + 147.0147 C8H5NS- 1 147.0148 -0.83 + 155.0614 C10H7N2- 2 155.0615 -0.5 + 160.0226 C9H6NS- 1 160.0226 -0.02 + 162.038 C9H8NS- 1 162.0383 -1.67 + 163.0453 C9H9NS- 1 163.0461 -4.91 + 187.0344 C10H7N2S- 1 187.0335 4.36 + 188.042 C10H8N2S- 1 188.0414 3.14 + 190.021 C9H6N2OS- 1 190.0206 1.74 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 65.0145 23981.4 46 + 74.0035 22631.2 43 + 118.0667 21416.5 41 + 135.0278 19925.8 38 + 147.0147 518164.2 999 + 155.0614 29631.9 57 + 160.0226 20556.4 39 + 162.038 143071.7 275 + 163.0453 35716.6 68 + 187.0344 43054.5 83 + 188.042 104431.8 201 + 190.021 29946.5 57 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004501.txt b/Eawag/MSBNK-Eawag-EQ10004501.txt new file mode 100644 index 00000000000..11d8ae10a97 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004501.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10004501 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.878 min +MS$FOCUSED_ION: BASE_PEAK 381.0826 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0009000000-9a6dc96c4040bee9c4d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 381.0826 C16H15F2N4O3S+ 1 381.0827 -0.43 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 381.0826 64948704 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004502.txt b/Eawag/MSBNK-Eawag-EQ10004502.txt new file mode 100644 index 00000000000..eea969ad324 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004502.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10004502 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.878 min +MS$FOCUSED_ION: BASE_PEAK 381.0826 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0029000000-b555344860f841f8444e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0444 C5H6NO+ 2 96.0444 -0.42 + 121.0393 C6H5N2O+ 1 121.0396 -2.97 + 155.0278 C3H8FN2O2S+ 2 155.0285 -4.52 + 155.0819 C7H11N2O2+ 1 155.0815 2.32 + 167.0812 C8H11N2O2+ 1 167.0815 -1.61 + 172.9868 C7H3F2OS+ 1 172.9867 0.55 + 227.0085 C9H5F2N2OS+ 1 227.0085 -0.02 + 228.0142 C12H5FN2S+ 1 228.0152 -4.29 + 281.0425 C12H9F2N3OS+ 2 281.0429 -1.49 + 310.0457 C13H10F2N3O2S+ 3 310.0456 0.13 + 353.0523 C14H11F2N4O3S+ 1 353.0514 2.35 + 381.0827 C16H15F2N4O3S+ 1 381.0827 -0.11 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 96.0444 859817.6 23 + 121.0393 132048.4 3 + 155.0278 367404.1 10 + 155.0819 238372.5 6 + 167.0812 384474.7 10 + 172.9868 1140065.9 31 + 227.0085 13312138 363 + 228.0142 276810.9 7 + 281.0425 177051.6 4 + 310.0457 6102839 166 + 353.0523 486800.5 13 + 381.0827 36610520 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004503.txt b/Eawag/MSBNK-Eawag-EQ10004503.txt new file mode 100644 index 00000000000..1c5a9be2e29 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004503.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ10004503 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.878 min +MS$FOCUSED_ION: BASE_PEAK 381.0826 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00ba-4984000000-b442702c6b6853ac61fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.79 + 68.0494 C4H6N+ 1 68.0495 -1.04 + 74.0057 C2H4NS+ 1 74.0059 -2.91 + 96.0444 C5H6NO+ 2 96.0444 -0.34 + 121.0396 C6H5N2O+ 1 121.0396 -0.01 + 126.0249 C5H6N2S+ 1 126.0246 1.85 + 127.0323 C5H7N2S+ 1 127.0324 -1.4 + 127.0504 C5H7N2O2+ 1 127.0502 1.87 + 128.0167 C5H6NOS+ 2 128.0165 2.24 + 155.0286 C3H8FN2O2S+ 3 155.0285 0.89 + 155.0814 C7H11N2O2+ 1 155.0815 -0.63 + 156.0258 C7H4F2NO+ 2 156.0255 1.84 + 167.0811 C8H11N2O2+ 1 167.0815 -2.34 + 172.9867 C7H3F2OS+ 1 172.9867 -0.33 + 173.989 C5H3FN2O2S+ 2 173.9894 -2.37 + 199.0016 C9H5F2OS+ 4 199.0024 -3.93 + 215.008 C8H5F2N2OS+ 2 215.0085 -2.29 + 227.0085 C9H5F2N2OS+ 2 227.0085 -0.15 + 228.0161 C9H6F2N2OS+ 2 228.0163 -0.94 + 255.0407 C11H9F2N2OS+ 1 255.0398 3.55 + 259.0339 C10H9F2N2O2S+ 2 259.0347 -3.26 + 310.0455 C13H10F2N3O2S+ 3 310.0456 -0.47 + 353.0506 C14H11F2N4O3S+ 1 353.0514 -2.49 + 381.0825 C16H15F2N4O3S+ 1 381.0827 -0.59 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 55.0178 616147.4 38 + 68.0494 250630.8 15 + 74.0057 179284.2 11 + 96.0444 9205565 579 + 121.0396 1422515.8 89 + 126.0249 480046.3 30 + 127.0323 670002.4 42 + 127.0504 178610.3 11 + 128.0167 426844.6 26 + 155.0286 2368610 149 + 155.0814 699592.8 44 + 156.0258 292895 18 + 167.0811 400203.3 25 + 172.9867 13157861 827 + 173.989 108699.4 6 + 199.0016 334923.8 21 + 215.008 682926.1 42 + 227.0085 15876375 999 + 228.0161 2277974 143 + 255.0407 123422.4 7 + 259.0339 230490.3 14 + 310.0455 4903501 308 + 353.0506 406233.3 25 + 381.0825 4213821 265 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004504.txt b/Eawag/MSBNK-Eawag-EQ10004504.txt new file mode 100644 index 00000000000..9478d66fa6e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004504.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10004504 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.878 min +MS$FOCUSED_ION: BASE_PEAK 381.0826 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dj-5920000000-e9d82c9a46a956b49fec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.65 + 66.0338 C4H4N+ 1 66.0338 -0.16 + 68.0494 C4H6N+ 1 68.0495 -1.38 + 74.0058 C2H4NS+ 1 74.0059 -1.06 + 96.0444 C5H6NO+ 2 96.0444 -0.34 + 100.0213 C4H6NS+ 1 100.0215 -2.41 + 121.0396 C6H5N2O+ 1 121.0396 -0.26 + 126.0248 C5H6N2S+ 1 126.0246 1.61 + 127.0326 C5H7N2S+ 1 127.0324 1.3 + 127.0502 C5H7N2O2+ 1 127.0502 -0.17 + 128.0165 C5H6NOS+ 2 128.0165 0.58 + 155.0298 C8H5F2O+ 3 155.0303 -3.5 + 155.0813 C7H11N2O2+ 1 155.0815 -1.12 + 172.9866 C7H3F2OS+ 1 172.9867 -0.51 + 173.9891 C5H3FN2O2S+ 2 173.9894 -1.85 + 199.0023 C9H5F2OS+ 1 199.0024 -0.41 + 215.0082 C8H5F2N2OS+ 2 215.0085 -1.37 + 227.0084 C9H5F2N2OS+ 2 227.0085 -0.35 + 228.0165 C9H6F2N2OS+ 1 228.0163 0.6 + 255.0404 C11H9F2N2OS+ 1 255.0398 2.36 + 310.0459 C13H10F2N3O2S+ 3 310.0456 0.72 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 55.0178 2414542 104 + 66.0338 340074.2 14 + 68.0494 565694.8 24 + 74.0058 486841.2 20 + 96.0444 13934853 600 + 100.0213 171874.5 7 + 121.0396 1419032.6 61 + 126.0248 440126.8 18 + 127.0326 898008.7 38 + 127.0502 380841.9 16 + 128.0165 646091.3 27 + 155.0298 1891213 81 + 155.0813 171512.3 7 + 172.9866 23180898 999 + 173.9891 204017.7 8 + 199.0023 197585.9 8 + 215.0082 938388.2 40 + 227.0084 3869949.8 166 + 228.0165 1791535.1 77 + 255.0404 182362.5 7 + 310.0459 252692.2 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004505.txt b/Eawag/MSBNK-Eawag-EQ10004505.txt new file mode 100644 index 00000000000..e4a4d43415c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004505.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10004505 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.878 min +MS$FOCUSED_ION: BASE_PEAK 381.0826 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-4900000000-fc874ae1e7342772b505 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.65 + 66.0339 C4H4N+ 1 66.0338 0.42 + 68.0495 C4H6N+ 1 68.0495 0.3 + 74.0059 C2H4NS+ 1 74.0059 0.49 + 93.0445 C5H5N2+ 1 93.0447 -2.1 + 96.0444 C5H6NO+ 2 96.0444 -0.42 + 100.0215 C4H6NS+ 1 100.0215 -0.66 + 101.0055 C4H5OS+ 1 101.0056 -1.1 + 107.0293 C7H4F+ 2 107.0292 1.8 + 121.0395 C6H5N2O+ 1 121.0396 -0.96 + 126.0246 C5H6N2S+ 1 126.0246 -0.09 + 127.0325 C5H7N2S+ 1 127.0324 0.64 + 127.0498 C5H7N2O2+ 1 127.0502 -3 + 128.0164 FH5N4OS+ 2 128.0163 0.71 + 155.0304 C8H5F2O+ 1 155.0303 0.83 + 156.0255 C7H4F2NO+ 2 156.0255 -0.32 + 172.9866 C7H3F2OS+ 1 172.9867 -0.6 + 173.9897 C5H3FN2O2S+ 2 173.9894 1.93 + 215.0084 C8H5F2N2OS+ 2 215.0085 -0.73 + 227.0082 C9H5F2N2OS+ 2 227.0085 -1.36 + 228.0156 C12H5FN2S+ 2 228.0152 1.66 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 55.0178 4118649 164 + 66.0339 840755.1 33 + 68.0495 1140780.5 45 + 74.0059 550726.1 22 + 93.0445 163312.4 6 + 96.0444 10067158 403 + 100.0215 173093.8 6 + 101.0055 282291.2 11 + 107.0293 139895.9 5 + 121.0395 457143.6 18 + 126.0246 185978.2 7 + 127.0325 451985.3 18 + 127.0498 209298.2 8 + 128.0164 299324.8 11 + 155.0304 842859.9 33 + 156.0255 3173149 127 + 172.9866 24955168 999 + 173.9897 266262.4 10 + 215.0084 583217.5 23 + 227.0082 430507.4 17 + 228.0156 519404.5 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004506.txt b/Eawag/MSBNK-Eawag-EQ10004506.txt new file mode 100644 index 00000000000..6d290826f19 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004506.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ10004506 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.878 min +MS$FOCUSED_ION: BASE_PEAK 381.0826 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-3900000000-9f779abe3a9d34899170 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.86 + 66.0338 C4H4N+ 1 66.0338 -0.16 + 68.0495 C4H6N+ 1 68.0495 0.3 + 71.9903 C2H2NS+ 1 71.9902 0.07 + 74.0059 C2H4NS+ 1 74.0059 -0.44 + 96.0444 C5H6NO+ 2 96.0444 -0.42 + 100.0213 C4H6NS+ 1 100.0215 -2.03 + 101.0056 C4H5OS+ 1 101.0056 0.41 + 101.0194 C5H3F2+ 1 101.0197 -3.77 + 107.0289 C2H3F2N3+ 2 107.029 -0.18 + 108.0244 C6H3FN+ 3 108.0244 0.06 + 124.985 CHF2N3S+ 2 124.9854 -2.77 + 126.0244 C5H6N2S+ 1 126.0246 -1.36 + 128.0159 FH5N4OS+ 3 128.0163 -2.63 + 136.0194 C7H3FNO+ 3 136.0193 0.54 + 155.0302 C8H5F2O+ 2 155.0303 -0.45 + 156.0255 C7H4F2NO+ 2 156.0255 -0.41 + 172.9866 C7H3F2OS+ 1 172.9867 -0.68 + 173.9896 C5H3FN2O2S+ 1 173.9894 1.4 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 55.0178 4075223.8 174 + 66.0338 1070061.9 45 + 68.0495 1334930.9 57 + 71.9903 127777.1 5 + 74.0059 548400.6 23 + 96.0444 5055132.5 215 + 100.0213 252163.1 10 + 101.0056 97274.7 4 + 101.0194 111068.2 4 + 107.0289 292505 12 + 108.0244 550083.4 23 + 124.985 262654.3 11 + 126.0244 121618.7 5 + 128.0159 97399.8 4 + 136.0194 172766.8 7 + 155.0302 338454.9 14 + 156.0255 2553165.2 109 + 172.9866 23385270 999 + 173.9896 356673.6 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004507.txt b/Eawag/MSBNK-Eawag-EQ10004507.txt new file mode 100644 index 00000000000..72a0706de09 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004507.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10004507 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.878 min +MS$FOCUSED_ION: BASE_PEAK 381.0826 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-3900000000-60372061e562d9f4732c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.44 + 57.0134 C3H2F+ 1 57.0135 -1.48 + 66.0338 C4H4N+ 1 66.0338 -0.62 + 68.0494 C4H6N+ 1 68.0495 -0.59 + 74.0058 C2H4NS+ 1 74.0059 -1.78 + 81.0134 C5H2F+ 2 81.0135 -0.98 + 101.0197 C5H3F2+ 1 101.0197 -0.53 + 107.0288 C2H3F2N3+ 2 107.029 -1.25 + 108.0243 C6H3FN+ 3 108.0244 -0.58 + 124.9855 C6H2FS+ 2 124.9856 -0.28 + 136.0192 C7H3FNO+ 3 136.0193 -0.58 + 156.0256 C7H4F2NO+ 2 156.0255 0.56 + 172.9866 C7H3F2OS+ 1 172.9867 -0.6 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 55.0178 1934613.4 148 + 57.0134 745866.5 57 + 66.0338 795425.4 61 + 68.0494 905685.2 69 + 74.0058 293231.4 22 + 81.0134 2948904 226 + 101.0197 1226667 94 + 107.0288 341952.7 26 + 108.0243 1370572.4 105 + 124.9855 2533392.5 194 + 136.0192 368755.9 28 + 156.0256 918219.7 70 + 172.9866 13023874 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004508.txt b/Eawag/MSBNK-Eawag-EQ10004508.txt new file mode 100644 index 00000000000..c98ab99f141 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004508.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ10004508 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.878 min +MS$FOCUSED_ION: BASE_PEAK 381.0826 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0089-9500000000-7462f7510e9a59deb506 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0041 CHF2+ 1 51.0041 0.86 + 52.0182 C3H2N+ 1 52.0182 1.42 + 55.0178 C3H3O+ 1 55.0178 -0.16 + 57.0135 C3H2F+ 1 57.0135 -0.47 + 62.9698 CFS+ 1 62.9699 -1.45 + 66.0336 C4H4N+ 1 66.0338 -2.81 + 68.0496 C4H6N+ 1 68.0495 1.31 + 68.9794 C3HS+ 1 68.9793 1.18 + 75.0039 C3HF2+ 1 75.0041 -1.97 + 81.0134 C5H2F+ 2 81.0135 -0.8 + 101.0197 C5H3F2+ 1 101.0197 -0.23 + 107.0293 C7H4F+ 2 107.0292 1.23 + 124.9855 C6H2FS+ 2 124.9856 -0.59 + 172.9866 C7H3F2OS+ 1 172.9867 -0.6 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 51.0041 294541.7 34 + 52.0182 120977.1 14 + 55.0178 706231.6 83 + 57.0135 1352350.1 159 + 62.9698 90590.1 10 + 66.0336 438900.1 51 + 68.0496 330393.6 39 + 68.9794 318467.9 37 + 75.0039 503868.9 59 + 81.0134 8444103 999 + 101.0197 2351527.2 278 + 107.0293 176619.1 20 + 124.9855 2415085.5 285 + 172.9866 3231849.8 382 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004509.txt b/Eawag/MSBNK-Eawag-EQ10004509.txt new file mode 100644 index 00000000000..1071be67ca6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004509.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10004509 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.878 min +MS$FOCUSED_ION: BASE_PEAK 381.0826 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.0827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9100000000-2ab26b0e799ea1bf5d35 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0041 CHF2+ 1 51.0041 0.33 + 52.0183 C3H2N+ 1 52.0182 2.52 + 55.0178 C3H3O+ 1 55.0178 -1.13 + 57.0135 C3H2F+ 1 57.0135 -0.47 + 62.9698 CFS+ 1 62.9699 -2.3 + 66.0339 C4H4N+ 1 66.0338 1.23 + 68.9794 C3HS+ 1 68.9793 0.74 + 75.0041 C3HF2+ 1 75.0041 -0.34 + 81.0135 C5H2F+ 2 81.0135 -0.33 + 101.0196 C5H3F2+ 1 101.0197 -0.83 + 108.0245 C6H3FN+ 3 108.0244 0.48 + 124.9854 CHF2N3S+ 2 124.9854 0.22 + 172.9865 C7H3F2OS+ 1 172.9867 -1.39 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 51.0041 630055 72 + 52.0183 244652.6 28 + 55.0178 204585.6 23 + 57.0135 1756492.2 201 + 62.9698 146539.4 16 + 66.0339 264091 30 + 68.9794 551014.5 63 + 75.0041 964427.4 110 + 81.0135 8708869 999 + 101.0196 1482926.4 170 + 108.0245 153156.3 17 + 124.9854 524769.8 60 + 172.9865 408483.6 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004551.txt b/Eawag/MSBNK-Eawag-EQ10004551.txt new file mode 100644 index 00000000000..bbaa32d0d78 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004551.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10004551 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-408 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.868 min +MS$FOCUSED_ION: BASE_PEAK 379.068 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.0682 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0009000000-c9005ad48dc6c9f3e64b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 379.0682 C16H13F2N4O3S- 1 379.0682 -0.02 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 379.0682 85585328 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004552.txt b/Eawag/MSBNK-Eawag-EQ10004552.txt new file mode 100644 index 00000000000..8566bd2b8eb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004552.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10004552 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-408 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.868 min +MS$FOCUSED_ION: BASE_PEAK 379.068 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.0682 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0209000000-a822a7d14a61d12c1534 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.0669 C7H9N2O2- 1 153.067 -0.43 + 154.011 C7H2F2NO- 2 154.011 0.1 + 226.0018 C9H4F2N2OS- 2 226.0018 -0.17 + 379.0682 C16H13F2N4O3S- 1 379.0682 -0.02 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 153.0669 8741013 142 + 154.011 7309045.5 118 + 226.0018 3124702.8 50 + 379.0682 61461448 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004553.txt b/Eawag/MSBNK-Eawag-EQ10004553.txt new file mode 100644 index 00000000000..7db26808adb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004553.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10004553 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-408 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.868 min +MS$FOCUSED_ION: BASE_PEAK 379.068 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.0682 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0910000000-4ef187f09d566997567d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9755 CNS- 1 57.9757 -2.52 + 125.0356 C5H5N2O2- 1 125.0357 -0.06 + 153.0669 C7H9N2O2- 1 153.067 -0.13 + 154.0109 C7H2F2NO- 2 154.011 -0.3 + 155.0147 C2H3F2N3O3- 2 155.0148 -0.8 + 185.9826 C7H2F2NOS- 3 185.9831 -2.58 + 226.0018 C9H4F2N2OS- 2 226.0018 -0.17 + 265.0257 C12H7F2N2OS- 1 265.0253 1.46 + 308.0317 C15H10F2O3S- 2 308.0324 -2.32 + 379.0678 C16H13F2N4O3S- 1 379.0682 -0.99 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.9755 217585.4 6 + 125.0356 1309229.6 38 + 153.0669 33796312 999 + 154.0109 29387090 868 + 155.0147 604933.7 17 + 185.9826 263395 7 + 226.0018 7818166.5 231 + 265.0257 181238.3 5 + 308.0317 272933.1 8 + 379.0678 5435148.5 160 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004554.txt b/Eawag/MSBNK-Eawag-EQ10004554.txt new file mode 100644 index 00000000000..fc6512250cb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004554.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10004554 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-408 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.868 min +MS$FOCUSED_ION: BASE_PEAK 379.068 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.0682 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-83a47128335bc918dd4a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9756 CNS- 1 57.9757 -1.6 + 106.01 C6HFN- 2 106.0099 1.49 + 113.9984 C7NO- 1 113.9985 -1.02 + 125.0356 C5H5N2O2- 1 125.0357 -0.06 + 126.0159 C6H2F2N- 2 126.0161 -1.45 + 153.0669 C7H9N2O2- 1 153.067 -0.13 + 154.0109 C7H2F2NO- 2 154.011 -0.3 + 155.0144 C2H3F2N3O3- 4 155.0148 -2.87 + 185.9831 C7H2F2NOS- 1 185.9831 0.13 + 226.0018 C9H4F2N2OS- 2 226.0018 -0.17 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.9756 516169.5 15 + 106.01 187791.7 5 + 113.9984 195800.1 5 + 125.0356 5705990 169 + 126.0159 188271.1 5 + 153.0669 25027638 744 + 154.0109 33563440 999 + 155.0144 389702.8 11 + 185.9831 418330.6 12 + 226.0018 2894911.5 86 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004555.txt b/Eawag/MSBNK-Eawag-EQ10004555.txt new file mode 100644 index 00000000000..063e510dbdb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004555.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10004555 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-408 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.868 min +MS$FOCUSED_ION: BASE_PEAK 379.068 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.0682 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-57801e84fbfd3a68f132 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 -0.02 + 82.0298 C4H4NO- 1 82.0298 -0.96 + 106.0098 C6HFN- 3 106.0099 -0.16 + 113.9986 C7NO- 1 113.9985 0.92 + 125.0356 C5H5N2O2- 1 125.0357 -0.13 + 126.0163 C6H2F2N- 3 126.0161 1.39 + 134.0047 C7HFNO- 3 134.0048 -0.18 + 153.0669 C7H9N2O2- 1 153.067 -0.03 + 154.011 C7H2F2NO- 2 154.011 -0.2 + 155.0142 C2H3F2N3O3- 4 155.0148 -3.66 + 226.0019 C9H4F2N2OS- 1 226.0018 0.64 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 57.9757 683319.9 21 + 82.0298 168119.8 5 + 106.0098 1214862.5 37 + 113.9986 899536.3 28 + 125.0356 7749666 242 + 126.0163 347834.6 10 + 134.0047 3809507 119 + 153.0669 11692414 365 + 154.011 31972396 999 + 155.0142 705654.5 22 + 226.0019 421291.7 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004556.txt b/Eawag/MSBNK-Eawag-EQ10004556.txt new file mode 100644 index 00000000000..4ee656f9e20 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004556.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10004556 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-408 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.868 min +MS$FOCUSED_ION: BASE_PEAK 379.068 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.0682 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0900000000-5ae0a18853650104b309 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0349 C3H4N- 1 54.0349 -0.26 + 57.9756 CNS- 1 57.9757 -1.46 + 69.0456 C3H5N2- 1 69.0458 -2.66 + 82.0661 C5H8N- 2 82.0662 -1.16 + 86.0035 C6N- 1 86.0036 -1.76 + 106.0098 C6HFN- 3 106.0099 -0.16 + 113.9985 C7NO- 1 113.9985 -0.42 + 125.0356 C5H5N2O2- 1 125.0357 -0.13 + 126.0161 C6H2F2N- 2 126.0161 0 + 134.0047 C7HFNO- 3 134.0048 -0.18 + 153.0669 C7H9N2O2- 1 153.067 -0.62 + 154.0109 C7H2F2NO- 2 154.011 -0.3 + 155.0145 C2H3F2N3O3- 3 155.0148 -1.59 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 54.0349 128306 6 + 57.9756 646008.4 30 + 69.0456 227436.9 10 + 82.0661 402384 19 + 86.0035 707724.2 33 + 106.0098 3943978.8 188 + 113.9985 2247591 107 + 125.0356 4142759 197 + 126.0161 968412.1 46 + 134.0047 6093879 290 + 153.0669 3209529 153 + 154.0109 20921690 999 + 155.0145 390624.1 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004557.txt b/Eawag/MSBNK-Eawag-EQ10004557.txt new file mode 100644 index 00000000000..48514b17826 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004557.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10004557 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-408 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.868 min +MS$FOCUSED_ION: BASE_PEAK 379.068 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.0682 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0pbi-3900000000-8feaa97d957b39f04143 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -1.46 + 52.0194 C3H2N- 1 52.0193 2.21 + 57.9757 CNS- 1 57.9757 -0.74 + 65.9986 C3NO- 1 65.9985 1.53 + 69.0459 C3H5N2- 1 69.0458 0.43 + 78.9991 C5F- 1 78.999 1.58 + 82.0663 C5H8N- 2 82.0662 0.51 + 86.0036 C6N- 1 86.0036 -0.7 + 89.0037 C6HO- 1 89.0033 4.21 + 106.0098 C6HFN- 3 106.0099 -0.09 + 113.9985 C7NO- 1 113.9985 -0.22 + 125.0358 C5H5N2O2- 1 125.0357 1.03 + 126.0162 C6H2F2N- 3 126.0161 1.15 + 134.0048 C7HFNO- 3 134.0048 -0.07 + 154.011 C7H2F2NO- 2 154.011 -0.1 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 50.0035 460735.3 61 + 52.0194 186994 24 + 57.9757 960044.6 128 + 65.9986 95992.7 12 + 69.0459 210532.5 28 + 78.9991 331915.6 44 + 82.0663 146201.8 19 + 86.0036 4796889.5 640 + 89.0037 190433.4 25 + 106.0098 7482437 999 + 113.9985 2818307 376 + 125.0358 360682.4 48 + 126.0162 949397.6 126 + 134.0048 3835446.5 512 + 154.011 5256962.5 701 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004558.txt b/Eawag/MSBNK-Eawag-EQ10004558.txt new file mode 100644 index 00000000000..1d9e1f7480c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004558.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10004558 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-408 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.868 min +MS$FOCUSED_ION: BASE_PEAK 379.068 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.0682 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-052r-9600000000-47631c2bfb25674ac5ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.47 + 52.0194 C3H2N- 1 52.0193 2.5 + 57.9756 CNS- 1 57.9757 -0.94 + 69.0459 C3H5N2- 1 69.0458 1.43 + 78.999 C5F- 1 78.999 0.62 + 86.0036 C6N- 1 86.0036 -0.61 + 87.0071 CHN3O2- 1 87.0074 -3.26 + 89.0033 C6HO- 2 89.0033 -0.16 + 106.0098 C6HFN- 3 106.0099 -0.09 + 113.9985 C7NO- 1 113.9985 -0.75 + 126.0163 C6H2F2N- 2 126.0161 1.69 + 134.0047 C7HFNO- 3 134.0048 -0.52 + 154.0109 C7H2F2NO- 2 154.011 -0.5 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 50.0036 1202731.1 142 + 52.0194 151030.5 17 + 57.9756 1016574.2 120 + 69.0459 146134.9 17 + 78.999 705409.2 83 + 86.0036 8436634 999 + 87.0071 116004.9 13 + 89.0033 166087.3 19 + 106.0098 4805747.5 569 + 113.9985 1584994.1 187 + 126.0163 246215.8 29 + 134.0047 1174638.8 139 + 154.0109 625642.4 74 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004559.txt b/Eawag/MSBNK-Eawag-EQ10004559.txt new file mode 100644 index 00000000000..c37a526e93a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004559.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10004559 +RECORD_TITLE: BI-3231; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100045 +CH$NAME: BI-3231 +CH$NAME: 1-((5-(2,4-Difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14F2N4O3S +CH$EXACT_MASS: 380.075467748 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=CC=C(F)C(O)=C2F)C=C(C)C1=O +CH$IUPAC: InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3 +CH$LINK: PUBCHEM CID:167312378 +CH$LINK: INCHIKEY XKDHFIPNTTUSIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-408 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.868 min +MS$FOCUSED_ION: BASE_PEAK 379.068 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.0682 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9100000000-4f56ed6b47b8e964eb89 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.54 + 52.0193 C3H2N- 1 52.0193 0.96 + 57.9757 CNS- 1 57.9757 -0.28 + 62.0038 C4N- 1 62.0036 2.23 + 65.9985 C3NO- 1 65.9985 -1.02 + 78.9991 C5F- 1 78.999 1.39 + 86.0036 C6N- 1 86.0036 -0.52 + 87.0072 CHN3O2- 1 87.0074 -2.82 + 106.0098 C6HFN- 3 106.0099 -0.09 + 113.9985 C7NO- 1 113.9985 -0.69 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 50.0036 1269349.4 178 + 52.0193 116979 16 + 57.9757 1041369.8 146 + 62.0038 137481.1 19 + 65.9985 135347.8 18 + 78.9991 813209.2 114 + 86.0036 7123742.5 999 + 87.0072 102236.8 14 + 106.0098 1346791.9 188 + 113.9985 442750.5 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004901.txt b/Eawag/MSBNK-Eawag-EQ10004901.txt new file mode 100644 index 00000000000..06e393988f7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004901.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10004901 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.388 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.1063 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0009000000-c9a6528e856d3e5b77de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 399.1063 C20H14F3N4O2+ 1 399.1063 -0.06 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 399.1063 8707505 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004902.txt b/Eawag/MSBNK-Eawag-EQ10004902.txt new file mode 100644 index 00000000000..9c9cc9ac2bb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004902.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10004902 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.388 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.1063 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0109000000-d633a56f900d555e4716 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0331 FH4N3O+ 1 81.0333 -2.54 + 130.0289 C8H4NO+ 2 130.0287 1.17 + 142.0464 C2H5F3N4+ 2 142.0461 2.4 + 154.0652 C11H8N+ 2 154.0651 0.2 + 156.081 C11H10N+ 3 156.0808 1.3 + 168.0256 C8H4F2NO+ 2 168.0255 0.05 + 182.0601 C7H7FN4O+ 3 182.0598 1.34 + 183.0678 C12H9NO+ 2 183.0679 -0.41 + 184.0751 C7H9FN4O+ 3 184.0755 -1.88 + 196.0206 C9H4F2NO2+ 2 196.0205 0.54 + 255.0917 C18H11N2+ 2 255.0917 -0.01 + 283.0874 C16H12FN2O2+ 2 283.0877 -1.19 + 303.093 C16H13F2N2O2+ 2 303.094 -3.08 + 311.0817 C20H11N2O2+ 1 311.0815 0.76 + 331.0883 C20H12FN2O2+ 1 331.0877 1.69 + 351.0926 C20H13F2N2O2+ 1 351.094 -3.91 + 399.1064 C20H14F3N4O2+ 1 399.1063 0.17 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 81.0331 10947.3 1 + 130.0289 19784.5 3 + 142.0464 15941.8 2 + 154.0652 44391.1 6 + 156.081 55737.4 8 + 168.0256 254061.9 39 + 182.0601 199284.3 30 + 183.0678 328755.2 50 + 184.0751 39005.2 6 + 196.0206 26327.8 4 + 255.0917 20790 3 + 283.0874 39633.3 6 + 303.093 68343.5 10 + 311.0817 40444.3 6 + 331.0883 39739.2 6 + 351.0926 64776.3 10 + 399.1064 6459470 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004903.txt b/Eawag/MSBNK-Eawag-EQ10004903.txt new file mode 100644 index 00000000000..302c3871ac5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004903.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10004903 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.388 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.1063 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0912000000-7bd12dde4937b80e6187 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0335 C5H5O+ 2 81.0335 0.18 + 116.0497 C8H6N+ 2 116.0495 2.19 + 128.062 C10H8+ 2 128.0621 -0.12 + 129.0699 C10H9+ 2 129.0699 0.37 + 130.0288 C8H4NO+ 2 130.0287 0.23 + 130.0398 C7H4N3+ 1 130.04 -1.32 + 130.0652 C9H8N+ 2 130.0651 0.39 + 142.046 C2H5F3N4+ 2 142.0461 -0.82 + 145.0266 C7H4F3+ 2 145.026 4.09 + 145.0651 C10H9O+ 3 145.0648 2.33 + 154.0651 C11H8N+ 2 154.0651 -0.3 + 155.0729 C11H9N+ 2 155.073 -0.28 + 160.0369 C7H5F3N+ 1 160.0369 0.31 + 166.0653 C12H8N+ 3 166.0651 0.89 + 167.0731 C12H9N+ 3 167.073 1 + 168.0255 C8H4F2NO+ 2 168.0255 -0.13 + 170.0602 C11H8NO+ 3 170.06 1.08 + 173.0323 C7H4F3N2+ 1 173.0321 1.1 + 181.052 C7H6FN4O+ 2 181.052 0.07 + 182.06 C7H7FN4O+ 2 182.0598 0.76 + 183.0678 C12H9NO+ 2 183.0679 -0.49 + 192.0631 C8H9F3NO+ 1 192.0631 0.25 + 196.0204 C9H4F2NO2+ 2 196.0205 -0.32 + 200.0706 C12H10NO2+ 2 200.0706 0.13 + 210.0545 C8H7FN4O2+ 3 210.0548 -1.13 + 255.0916 C18H11N2+ 2 255.0917 -0.19 + 282.0789 C19H10N2O+ 2 282.0788 0.31 + 283.0872 C16H12FN2O2+ 2 283.0877 -2.05 + 303.0945 C16H13F2N2O2+ 1 303.094 1.85 + 311.0829 C20H11N2O2+ 1 311.0815 4.59 + 331.0884 C20H12FN2O2+ 1 331.0877 1.97 + 351.0943 C20H13F2N2O2+ 1 351.094 0.95 + 399.1065 C20H14F3N4O2+ 1 399.1063 0.47 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 81.0335 162327.6 177 + 116.0497 38288 41 + 128.062 36375.9 39 + 129.0699 418721.8 458 + 130.0288 123427.6 135 + 130.0398 18878.2 20 + 130.0652 40686.2 44 + 142.046 56945.8 62 + 145.0266 22323.3 24 + 145.0651 11614.8 12 + 154.0651 493490 540 + 155.0729 97807.8 107 + 160.0369 209954.7 229 + 166.0653 63957.3 70 + 167.0731 28236.1 30 + 168.0255 643740 705 + 170.0602 36681.4 40 + 173.0323 17765.4 19 + 181.052 15497.1 16 + 182.06 912163.2 999 + 183.0678 520900.9 570 + 192.0631 18412.2 20 + 196.0204 46961.6 51 + 200.0706 33476.2 36 + 210.0545 368059.2 403 + 255.0916 67474.5 73 + 282.0789 18280.9 20 + 283.0872 72861.8 79 + 303.0945 93679.8 102 + 311.0829 59864.5 65 + 331.0884 35900.2 39 + 351.0943 27012.5 29 + 399.1065 852450.7 933 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004904.txt b/Eawag/MSBNK-Eawag-EQ10004904.txt new file mode 100644 index 00000000000..5648fe9c266 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004904.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-Eawag-EQ10004904 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.388 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.1063 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fai-0900000000-7fe2d2e94ac2485babbc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.76 + 76.0307 C6H4+ 2 76.0308 -1.17 + 81.0335 C5H5O+ 2 81.0335 -0.39 + 104.0258 C7H4O+ 2 104.0257 1.32 + 106.0289 C6H4NO+ 2 106.0287 1.35 + 116.0495 C8H6N+ 2 116.0495 -0.18 + 127.0546 C10H7+ 3 127.0542 2.93 + 128.0494 C9H6N+ 2 128.0495 -0.33 + 128.0621 C10H8+ 2 128.0621 0.72 + 129.0699 C10H9+ 2 129.0699 0.13 + 130.0288 C8H4NO+ 2 130.0287 0.46 + 130.0404 C7H4N3+ 1 130.04 3.37 + 139.0544 C11H7+ 2 139.0542 0.97 + 142.0465 C2H5F3N4+ 2 142.0461 2.72 + 145.0259 C7H4F3+ 1 145.026 -0.12 + 145.0649 C10H9O+ 2 145.0648 0.85 + 146.06 C9H8NO+ 2 146.06 -0.06 + 154.0651 C11H8N+ 2 154.0651 -0.2 + 155.0602 C10H7N2+ 1 155.0604 -0.95 + 155.0732 C11H9N+ 3 155.073 1.78 + 156.0807 C11H10N+ 2 156.0808 -0.46 + 158.0597 C5H7FN4O+ 2 158.0598 -0.65 + 160.0368 C7H5F3N+ 1 160.0369 -0.17 + 167.0731 C12H9N+ 3 167.073 1 + 168.0256 C8H4F2NO+ 2 168.0255 0.23 + 173.0322 C7H4F3N2+ 1 173.0321 0.66 + 181.0517 C7H6FN4O+ 3 181.052 -1.53 + 182.0598 C7H7FN4O+ 2 182.0598 0 + 183.0679 C12H9NO+ 3 183.0679 0.34 + 184.0749 C7H9FN4O+ 3 184.0755 -3.29 + 192.0637 C8H9F3NO+ 2 192.0631 3.26 + 200.0709 C12H10NO2+ 2 200.0706 1.35 + 210.054 C11H6N4O+ 3 210.0536 1.77 + 211.0747 C12H9N3O+ 3 211.074 3.21 + 238.0462 C15H6F2N+ 2 238.0463 -0.38 + 255.0914 C18H11N2+ 1 255.0917 -1.27 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 53.0386 38126.5 34 + 76.0307 24009.8 21 + 81.0335 295122.7 265 + 104.0258 42332.3 38 + 106.0289 21500.6 19 + 116.0495 39180.2 35 + 127.0546 86609.6 77 + 128.0494 41043.5 36 + 128.0621 163633.8 147 + 129.0699 484857.3 435 + 130.0288 98235.5 88 + 130.0404 28615.8 25 + 139.0544 29160.6 26 + 142.0465 54604.9 49 + 145.0259 161360.4 145 + 145.0649 113466.2 101 + 146.06 51390.5 46 + 154.0651 1111671.9 999 + 155.0602 80183.8 72 + 155.0732 174482.3 156 + 156.0807 137789.8 123 + 158.0597 48114.3 43 + 160.0368 469654 422 + 167.0731 41787.6 37 + 168.0256 387501.9 348 + 173.0322 56871.6 51 + 181.0517 20339.6 18 + 182.0598 708443.9 636 + 183.0679 186805.9 167 + 184.0749 52384 47 + 192.0637 28947.4 26 + 200.0709 24580.4 22 + 210.054 134960.3 121 + 211.0747 24710.2 22 + 238.0462 74453.6 66 + 255.0914 36169.2 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004905.txt b/Eawag/MSBNK-Eawag-EQ10004905.txt new file mode 100644 index 00000000000..08338ef36f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004905.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-Eawag-EQ10004905 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.388 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.1063 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udj-0900000000-ef9560996df148a632fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.47 + 65.0387 C5H5+ 1 65.0386 2.08 + 75.023 C6H3+ 2 75.0229 1.1 + 80.0496 C5H6N+ 2 80.0495 1.97 + 81.0335 C5H5O+ 2 81.0335 -0.29 + 94.0287 C5H4NO+ 2 94.0287 -0.78 + 95.0491 C6H7O+ 2 95.0491 -0.23 + 102.0343 C7H4N+ 1 102.0338 4.62 + 103.0543 C8H7+ 2 103.0542 0.27 + 104.0257 C7H4O+ 2 104.0257 0.8 + 106.0287 C6H4NO+ 2 106.0287 -0.09 + 115.0419 C8H5N+ 2 115.0417 2.26 + 115.0541 C9H7+ 2 115.0542 -0.68 + 117.0572 C8H7N+ 2 117.0573 -0.69 + 127.0541 C10H7+ 2 127.0542 -0.61 + 128.0495 C9H6N+ 2 128.0495 0.26 + 128.0621 C10H8+ 2 128.0621 0.6 + 130.0286 C8H4NO+ 2 130.0287 -0.71 + 130.0402 C7H4N3+ 1 130.04 1.73 + 133.0262 C6H4F3+ 1 133.026 1.92 + 139.0546 C11H7+ 3 139.0542 2.39 + 140.0305 C2H3F3N4+ 2 140.0304 0.56 + 140.0498 C10H6N+ 3 140.0495 2.3 + 142.0463 C2H5F3N4+ 2 142.0461 1.33 + 145.0259 C7H4F3+ 1 145.026 -0.54 + 145.0648 C10H9O+ 2 145.0648 0.01 + 148.0308 C7H3FN3+ 2 148.0306 1.54 + 154.065 C11H8N+ 2 154.0651 -0.5 + 155.0603 C10H7N2+ 1 155.0604 -0.17 + 155.0736 C11H9N+ 3 155.073 4.44 + 156.0807 C11H10N+ 2 156.0808 -0.17 + 160.0368 C7H5F3N+ 1 160.0369 -0.36 + 166.0654 C12H8N+ 3 166.0651 1.35 + 167.0727 C12H9N+ 2 167.073 -1.65 + 168.0255 C8H4F2NO+ 2 168.0255 -0.4 + 170.0605 C11H8NO+ 4 170.06 2.42 + 173.0323 C7H4F3N2+ 1 173.0321 0.84 + 182.0596 C7H7FN4O+ 3 182.0598 -1.34 + 192.0632 C8H9F3NO+ 1 192.0631 0.56 + 200.0709 C12H10NO2+ 2 200.0706 1.43 + 211.0748 C12H9N3O+ 3 211.074 3.79 + 238.0471 C15H6F2N+ 3 238.0463 3.46 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 53.0386 78256.3 63 + 65.0387 21068.3 17 + 75.023 37249.8 30 + 80.0496 12762.3 10 + 81.0335 254337.7 207 + 94.0287 11771.3 9 + 95.0491 14128.7 11 + 102.0343 11721.9 9 + 103.0543 29874 24 + 104.0257 72730.6 59 + 106.0287 29869.9 24 + 115.0419 27495.9 22 + 115.0541 33868.6 27 + 117.0572 26389.3 21 + 127.0541 245320.3 199 + 128.0495 113064 92 + 128.0621 283948.7 231 + 130.0286 50202.9 40 + 130.0402 41749.2 34 + 133.0262 35703 29 + 139.0546 43566.8 35 + 140.0305 183908.6 149 + 140.0498 15055.2 12 + 142.0463 12424.5 10 + 145.0259 361457.6 294 + 145.0648 255262.3 207 + 148.0308 16795 13 + 154.065 1226554.2 999 + 155.0603 279311.3 227 + 155.0736 92039.4 74 + 156.0807 47873.2 38 + 160.0368 381417.4 310 + 166.0654 43515.8 35 + 167.0727 41345 33 + 168.0255 229608 187 + 170.0605 64048.8 52 + 173.0323 35556.2 28 + 182.0596 286827.5 233 + 192.0632 19421.3 15 + 200.0709 17514 14 + 211.0748 23241.6 18 + 238.0471 86216.9 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004906.txt b/Eawag/MSBNK-Eawag-EQ10004906.txt new file mode 100644 index 00000000000..9a465241793 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004906.txt @@ -0,0 +1,148 @@ +ACCESSION: MSBNK-Eawag-EQ10004906 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.388 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.1063 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fba-1900000000-21198143c34a35163234 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.14 + 53.0385 C4H5+ 1 53.0386 -1.4 + 54.0338 C3H4N+ 1 54.0338 0.23 + 55.0178 C3H3O+ 1 55.0178 -0.23 + 65.0385 C5H5+ 2 65.0386 -0.73 + 75.0229 C6H3+ 2 75.0229 -0.73 + 76.0307 C6H4+ 2 76.0308 -1.07 + 77.0389 C6H5+ 1 77.0386 3.55 + 78.0338 C5H4N+ 2 78.0338 -0.32 + 80.0495 C5H6N+ 2 80.0495 -0.13 + 81.0335 C5H5O+ 2 81.0335 -0.2 + 89.0386 C7H5+ 2 89.0386 0.78 + 90.0339 C6H4N+ 2 90.0338 0.76 + 91.0415 C6H5N+ 2 91.0417 -1.64 + 93.0337 C6H5O+ 2 93.0335 2.03 + 94.0289 C5H4NO+ 2 94.0287 1.33 + 95.0491 C6H7O+ 2 95.0491 0.02 + 104.0257 C7H4O+ 2 104.0257 0.51 + 113.0395 CH5F2N3O+ 2 113.0395 0.05 + 115.0417 C8H5N+ 2 115.0417 0.6 + 115.0543 C9H7+ 2 115.0542 0.65 + 116.0495 C8H6N+ 2 116.0495 0.35 + 123.0356 C6H4FN2+ 1 123.0353 2.1 + 126.0465 C10H6+ 2 126.0464 0.64 + 127.0541 C10H7+ 2 127.0542 -0.67 + 128.0495 C9H6N+ 2 128.0495 0.14 + 128.0621 C10H8+ 2 128.0621 0.6 + 129.0454 C8H5N2+ 2 129.0447 4.9 + 129.07 C10H9+ 2 129.0699 0.6 + 130.0292 C8H4NO+ 2 130.0287 3.51 + 130.0402 C7H4N3+ 1 130.04 1.85 + 130.0652 C9H8N+ 2 130.0651 0.51 + 133.0257 C6H4F3+ 1 133.026 -1.63 + 139.0542 C11H7+ 2 139.0542 -0.13 + 140.0304 C2H3F3N4+ 2 140.0304 -0.2 + 140.0494 C10H6N+ 2 140.0495 -0.53 + 141.026 C6H3F2N2+ 1 141.0259 0.79 + 142.0649 C5H7FN4+ 2 142.0649 -0.17 + 145.0259 C7H4F3+ 1 145.026 -0.64 + 145.0647 C10H9O+ 2 145.0648 -0.41 + 148.0304 C7H3FN3+ 2 148.0306 -1.03 + 153.0571 C6H6FN4+ 2 153.0571 0.09 + 154.065 C11H8N+ 2 154.0651 -0.5 + 155.0602 C10H7N2+ 1 155.0604 -1.25 + 155.0731 C11H9N+ 3 155.073 1.19 + 160.0368 C7H5F3N+ 1 160.0369 -0.46 + 166.0653 C12H8N+ 3 166.0651 0.8 + 167.0733 C12H9N+ 4 167.073 2.18 + 168.0255 C8H4F2NO+ 2 168.0255 -0.49 + 173.0321 C7H4F3N2+ 1 173.0321 -0.13 + 182.059 C7H7FN4O+ 2 182.0598 -4.36 + 183.0418 C10H6F3+ 2 183.0416 1.06 + 238.0469 C15H6F2N+ 3 238.0463 2.63 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 51.0229 18096.6 19 + 53.0385 115496.7 123 + 54.0338 9734.8 10 + 55.0178 17717.5 18 + 65.0385 38088.7 40 + 75.0229 71695.7 76 + 76.0307 206413.5 220 + 77.0389 18367 19 + 78.0338 14342 15 + 80.0495 17626 18 + 81.0335 190753.9 203 + 89.0386 15533.8 16 + 90.0339 26738.7 28 + 91.0415 37507 40 + 93.0337 15663.5 16 + 94.0289 23145.2 24 + 95.0491 45590.4 48 + 104.0257 56599 60 + 113.0395 18325.8 19 + 115.0417 39624.5 42 + 115.0543 66058.4 70 + 116.0495 17527.3 18 + 123.0356 35964.8 38 + 126.0465 39277.5 41 + 127.0541 474917.6 507 + 128.0495 169461.1 181 + 128.0621 375037.7 400 + 129.0454 16863.4 18 + 129.07 124003.8 132 + 130.0292 15357.5 16 + 130.0402 56029.7 59 + 130.0652 46393.9 49 + 133.0257 72047.1 76 + 139.0542 44771.5 47 + 140.0304 224988.3 240 + 140.0494 27685.8 29 + 141.026 36112.4 38 + 142.0649 21855.6 23 + 145.0259 439288.6 469 + 145.0647 339763.2 362 + 148.0304 37819.7 40 + 153.0571 155414.6 166 + 154.065 935200.8 999 + 155.0602 346689.4 370 + 155.0731 41096 43 + 160.0368 191992.7 205 + 166.0653 24789.9 26 + 167.0733 50134.4 53 + 168.0255 106259.6 113 + 173.0321 21527.8 22 + 182.059 99577.5 106 + 183.0418 80796.8 86 + 238.0469 46742 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004907.txt b/Eawag/MSBNK-Eawag-EQ10004907.txt new file mode 100644 index 00000000000..901c00967d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004907.txt @@ -0,0 +1,168 @@ +ACCESSION: MSBNK-Eawag-EQ10004907 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.388 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.1063 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-3900000000-d7546a340b518958d636 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.01 + 51.0229 C4H3+ 1 51.0229 -0.77 + 52.0307 C4H4+ 1 52.0308 -1.42 + 53.0386 C4H5+ 1 53.0386 -0.39 + 54.0338 C3H4N+ 1 54.0338 -0.34 + 55.0178 C3H3O+ 1 55.0178 -0.51 + 63.023 C5H3+ 2 63.0229 0.38 + 65.0385 C5H5+ 2 65.0386 -0.5 + 75.0042 C3HF2+ 1 75.0041 2.1 + 75.0229 C6H3+ 2 75.0229 -0.43 + 76.0307 C6H4+ 2 76.0308 -0.37 + 77.0386 C6H5+ 2 77.0386 -0.21 + 78.0339 C5H4N+ 2 78.0338 0.56 + 78.0464 C6H6+ 2 78.0464 0.23 + 83.0292 C5H4F+ 2 83.0292 0.59 + 88.0307 C7H4+ 2 88.0308 -0.11 + 91.0416 C6H5N+ 2 91.0417 -0.13 + 91.0545 C7H7+ 1 91.0542 3.36 + 94.0287 C5H4NO+ 2 94.0287 -0.46 + 95.0294 C6H4F+ 2 95.0292 2.72 + 95.0491 C6H7O+ 2 95.0491 -0.79 + 100.0181 C7H2N+ 2 100.0182 -0.44 + 101.0386 C8H5+ 2 101.0386 0.69 + 102.0339 C7H4N+ 2 102.0338 0.43 + 102.0466 C8H6+ 2 102.0464 1.67 + 103.0543 C8H7+ 2 103.0542 0.79 + 105.0447 C6H5N2+ 1 105.0447 -0.38 + 113.0198 C6H3F2+ 2 113.0197 0.83 + 113.0396 CH5F2N3O+ 2 113.0395 0.52 + 114.034 C8H4N+ 2 114.0338 1.6 + 115.042 C8H5N+ 2 115.0417 2.73 + 115.0543 C9H7+ 2 115.0542 0.71 + 117.0573 C8H7N+ 2 117.0573 -0.36 + 119.0491 C8H7O+ 2 119.0491 -0.54 + 120.0241 C2H2F2N4+ 2 120.0242 -0.69 + 123.0351 C6H4FN2+ 1 123.0353 -1.93 + 125.02 C2H2F3N3+ 2 125.0195 4 + 125.0387 C10H5+ 2 125.0386 1.37 + 126.0464 C10H6+ 2 126.0464 -0.38 + 127.0542 C10H7+ 2 127.0542 -0.37 + 128.0496 C9H6N+ 2 128.0495 0.62 + 128.0621 C10H8+ 2 128.0621 0.48 + 129.0448 C8H5N2+ 1 129.0447 0.29 + 129.057 C4H6FN4+ 2 129.0571 -0.9 + 130.04 C7H4N3+ 1 130.04 0.09 + 130.0653 C9H8N+ 2 130.0651 1.22 + 131.0302 C6H5F2O+ 2 131.0303 -0.73 + 133.0257 C6H4F3+ 1 133.026 -1.63 + 133.0449 C9H6F+ 2 133.0448 0.67 + 140.0494 C10H6N+ 2 140.0495 -0.31 + 141.0256 C6H3F2N2+ 1 141.0259 -1.91 + 145.0258 C7H4F3+ 1 145.026 -0.96 + 145.0647 C10H9O+ 2 145.0648 -0.3 + 146.0601 C9H8NO+ 2 146.06 0.47 + 148.0307 C7H3FN3+ 2 148.0306 0.82 + 152.0493 C6H5FN4+ 2 152.0493 -0.12 + 153.0572 C6H6FN4+ 2 153.0571 0.39 + 154.065 C11H8N+ 2 154.0651 -0.6 + 155.0604 C10H7N2+ 1 155.0604 0.23 + 160.0371 C7H5F3N+ 1 160.0369 1.26 + 166.0656 C12H8N+ 4 166.0651 3.01 + 170.0606 C11H8NO+ 4 170.06 3.32 + 183.0415 C10H6F3+ 1 183.0416 -0.45 +PK$NUM_PEAK: 63 +PK$PEAK: m/z int. rel.int. + 50.0151 45410.3 94 + 51.0229 76468.7 158 + 52.0307 15259.6 31 + 53.0386 144083.5 298 + 54.0338 19602 40 + 55.0178 22014 45 + 63.023 74558.2 154 + 65.0385 68821 142 + 75.0042 19012.7 39 + 75.0229 187005.8 387 + 76.0307 408573.5 846 + 77.0386 122263.3 253 + 78.0339 17802.4 36 + 78.0464 17070.4 35 + 83.0292 26790.5 55 + 88.0307 14058.5 29 + 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+ 170.0606 24591.3 50 + 183.0415 69872.9 144 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004908.txt b/Eawag/MSBNK-Eawag-EQ10004908.txt new file mode 100644 index 00000000000..689492b629b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004908.txt @@ -0,0 +1,158 @@ +ACCESSION: MSBNK-Eawag-EQ10004908 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.388 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.1063 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9600000000-c043d2abd7af3274256c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.78 + 51.0042 CHF2+ 1 51.0041 1.53 + 51.0229 C4H3+ 1 51.0229 -0.39 + 52.0181 C3H2N+ 1 52.0182 -0.78 + 52.0308 C4H4+ 1 52.0308 1.14 + 53.0386 C4H5+ 1 53.0386 -0.47 + 57.0136 C3H2F+ 1 57.0135 2.54 + 62.0151 C5H2+ 2 62.0151 0.37 + 63.0229 C5H3+ 2 63.0229 0.01 + 64.0181 C4H2N+ 1 64.0182 -0.77 + 64.0309 C5H4+ 1 64.0308 1.93 + 65.0385 C5H5+ 2 65.0386 -0.85 + 68.9947 CF3+ 1 68.9947 0.39 + 75.0042 C3HF2+ 1 75.0041 1.19 + 75.0229 C6H3+ 2 75.0229 -0.12 + 76.0307 C6H4+ 2 76.0308 -0.26 + 77.0386 C6H5+ 2 77.0386 0.29 + 78.034 C5H4N+ 2 78.0338 1.93 + 78.0465 C6H6+ 2 78.0464 0.82 + 81.0335 C5H5O+ 2 81.0335 -0.48 + 83.0292 C5H4F+ 2 83.0292 0.32 + 90.0339 C6H4N+ 2 90.0338 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140.0498 C10H6N+ 3 140.0495 2.52 + 145.0261 C7H4F3+ 1 145.026 1.04 + 152.0493 C6H5FN4+ 2 152.0493 0.38 + 153.0571 C6H6FN4+ 2 153.0571 -0.11 + 154.0653 C11H8N+ 2 154.0651 0.99 + 155.0603 C10H7N2+ 1 155.0604 -0.17 + 182.0337 C10H5F3+ 1 182.0338 -0.21 +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. + 50.0151 155775.8 336 + 51.0042 16244.6 35 + 51.0229 202479.6 436 + 52.0181 23238.3 50 + 52.0308 21504.9 46 + 53.0386 163407.6 352 + 57.0136 20946.4 45 + 62.0151 17160.4 37 + 63.0229 197971.6 427 + 64.0181 11822.1 25 + 64.0309 26044.4 56 + 65.0385 70878.9 152 + 68.9947 13194.3 28 + 75.0042 35830.6 77 + 75.0229 463047.2 999 + 76.0307 404816.9 873 + 77.0386 198305.4 427 + 78.034 18656.5 40 + 78.0465 45453.1 98 + 81.0335 54803.6 118 + 83.0292 56281.6 121 + 90.0339 24263.4 52 + 90.0466 18274 39 + 91.0418 33086.9 71 + 91.0542 17979.7 38 + 94.0414 25631.1 55 + 95.0291 46026.8 99 + 95.0491 287925.2 621 + 100.0183 38247.4 82 + 101.0384 68244 147 + 102.0338 21446.1 46 + 102.0466 94162 203 + 103.0545 16528.6 35 + 105.0448 111843.2 241 + 113.0198 34533.5 74 + 113.0394 67447.2 145 + 114.0341 15039.2 32 + 115.0545 74753.4 161 + 123.0352 63335.8 136 + 125.0195 46565.8 100 + 125.0388 29929.9 64 + 126.0464 267120.6 576 + 127.0542 199838.2 431 + 128.0494 66318.1 143 + 128.0621 163084.4 351 + 129.0449 65727.7 141 + 130.0403 21943.7 47 + 133.0253 14446.8 31 + 133.0447 58287.6 125 + 139.0543 44554 96 + 140.0302 16590.3 35 + 140.0498 28828.1 62 + 145.0261 77528.9 167 + 152.0493 31655.2 68 + 153.0571 70708.6 152 + 154.0653 95699.6 206 + 155.0603 97014.7 209 + 182.0337 17782.2 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004909.txt b/Eawag/MSBNK-Eawag-EQ10004909.txt new file mode 100644 index 00000000000..2ae7716f6df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004909.txt @@ -0,0 +1,136 @@ +ACCESSION: MSBNK-Eawag-EQ10004909 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-428 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.388 min +MS$FOCUSED_ION: BASE_PEAK 132.9582 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.1063 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9200000000-d54d12a760c024872d92 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.55 + 51.0041 CHF2+ 1 51.0041 0.71 + 51.0229 C4H3+ 1 51.0229 -0.39 + 52.0183 C3H2N+ 1 52.0182 1.49 + 52.0307 C4H4+ 1 52.0308 -0.17 + 53.0385 C4H5+ 1 53.0386 -1.62 + 55.0179 C3H3O+ 1 55.0178 0.74 + 57.0134 C3H2F+ 1 57.0135 -1.61 + 62.0151 C5H2+ 2 62.0151 0 + 63.0229 C5H3+ 2 63.0229 -0.11 + 64.0182 C4H2N+ 1 64.0182 0.18 + 64.0307 C5H4+ 2 64.0308 -0.81 + 65.0384 C5H5+ 2 65.0386 -2.85 + 68.9946 CF3+ 1 68.9947 -0.5 + 75.0041 C3HF2+ 1 75.0041 0.48 + 75.0229 C6H3+ 2 75.0229 -0.43 + 76.0307 C6H4+ 2 76.0308 -0.57 + 77.0385 C6H5+ 2 77.0386 -0.8 + 78.0464 C6H6+ 2 78.0464 -0.65 + 81.0337 C5H5O+ 1 81.0335 2.72 + 88.0307 C7H4+ 2 88.0308 -0.63 + 89.0385 C7H5+ 2 89.0386 -0.93 + 90.0338 C6H4N+ 2 90.0338 -0.34 + 90.0463 C7H6+ 2 90.0464 -0.62 + 91.0541 C7H7+ 2 91.0542 -1.09 + 94.0414 C6H6O+ 2 94.0413 0.65 + 95.0492 C6H7O+ 2 95.0491 0.1 + 100.0182 C7H2N+ 2 100.0182 0.48 + 101.0387 C8H5+ 2 101.0386 1.37 + 102.0464 C8H6+ 2 102.0464 0.25 + 105.0447 C6H5N2+ 1 105.0447 -0.02 + 113.0392 CH5F2N3O+ 2 113.0395 -2.65 + 115.0544 C9H7+ 2 115.0542 1.44 + 119.0491 C8H7O+ 2 119.0491 -0.54 + 123.0353 C6H4FN2+ 1 123.0353 0.3 + 126.0464 C10H6+ 2 126.0464 0.34 + 127.0542 C10H7+ 2 127.0542 0.17 + 128.05 C9H6N+ 3 128.0495 4.19 + 128.062 C10H8+ 2 128.0621 -0.24 + 129.0446 C8H5N2+ 1 129.0447 -1.25 + 139.0541 C11H7+ 2 139.0542 -0.68 + 141.0253 C6H3F2N2+ 1 141.0259 -3.86 + 145.0648 C10H9O+ 2 145.0648 -0.2 + 152.0493 C6H5FN4+ 2 152.0493 -0.12 + 153.0571 C6H6FN4+ 2 153.0571 -0.01 + 154.0653 C11H8N+ 3 154.0651 1.38 + 155.0603 C10H7N2+ 1 155.0604 -0.26 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 50.0151 312408.9 462 + 51.0041 21977.5 32 + 51.0229 251263.4 371 + 52.0183 20867.5 30 + 52.0307 29128.3 43 + 53.0385 88784.9 131 + 55.0179 10710.3 15 + 57.0134 56743.6 83 + 62.0151 49674.6 73 + 63.0229 289863.8 428 + 64.0182 27912.2 41 + 64.0307 26279.9 38 + 65.0384 62257.4 92 + 68.9946 31377.3 46 + 75.0041 70879.3 104 + 75.0229 675308.6 999 + 76.0307 323310.6 478 + 77.0385 164426.9 243 + 78.0464 40326 59 + 81.0337 22355.2 33 + 88.0307 14163.2 20 + 89.0385 74917.5 110 + 90.0338 15284.5 22 + 90.0463 17869.7 26 + 91.0541 14381.6 21 + 94.0414 19907.8 29 + 95.0492 256821 379 + 100.0182 41630 61 + 101.0387 25712.8 38 + 102.0464 75061.7 111 + 105.0447 75274.7 111 + 113.0392 53067.8 78 + 115.0544 38893 57 + 119.0491 36516.4 54 + 123.0353 23901.8 35 + 126.0464 219349.2 324 + 127.0542 63232.8 93 + 128.05 21489.4 31 + 128.062 54323.9 80 + 129.0446 43152.1 63 + 139.0541 16562.2 24 + 141.0253 14691.6 21 + 145.0648 57204.5 84 + 152.0493 18597 27 + 153.0571 28678.7 42 + 154.0653 19252.7 28 + 155.0603 35138.5 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004951.txt b/Eawag/MSBNK-Eawag-EQ10004951.txt new file mode 100644 index 00000000000..f5f8f740e60 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004951.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10004951 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.377 min +MS$FOCUSED_ION: BASE_PEAK 397.0916 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0009000000-7ecb4cd318197a4c377b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 341.0912 C19H12F3N2O- 1 341.0907 1.54 + 369.0855 C20H12F3N2O2- 1 369.0856 -0.26 + 397.0918 C20H12F3N4O2- 1 397.0918 0.01 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 341.0912 76027.9 6 + 369.0855 179690.1 15 + 397.0918 11936853 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004952.txt b/Eawag/MSBNK-Eawag-EQ10004952.txt new file mode 100644 index 00000000000..8ae314b0097 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004952.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10004952 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.377 min +MS$FOCUSED_ION: BASE_PEAK 397.0916 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02u1-0709000000-008570340f4616b507e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0298 C6H4NO- 2 106.0298 -0.79 + 108.0215 CH3FN3O2- 2 108.0215 -0.14 + 152.0506 C11H6N- 2 152.0506 0.21 + 154.0662 C11H8N- 2 154.0662 -0.25 + 160.0379 C7H5F3N- 1 160.038 -0.17 + 168.0454 C11H6NO- 2 168.0455 -0.34 + 169.0407 C10H5N2O- 1 169.0407 -0.29 + 170.0614 C11H8NO- 3 170.0611 1.33 + 180.0456 C12H6NO- 3 180.0455 0.39 + 181.0534 C12H7NO- 3 181.0533 0.4 + 182.0614 C12H8NO- 3 182.0611 1.17 + 186.0171 C8H3F3NO- 1 186.0172 -0.81 + 195.0562 C12H7N2O- 1 195.0564 -1.05 + 209.0486 C13H7NO2- 2 209.0482 1.57 + 213.0424 C10H5N4O2- 1 213.0418 3.06 + 263.0563 C14H8F3NO- 3 263.0563 -0.1 + 295.0461 C17H7F2NO2- 2 295.045 3.59 + 313.0598 C17H8F3N2O- 2 313.0594 1.06 + 339.075 C19H10F3N2O- 1 339.0751 -0.1 + 340.0843 C19H11F3N2O- 1 340.0829 4.27 + 341.091 C19H12F3N2O- 1 341.0907 0.73 + 368.0783 C20H11F3N2O2- 1 368.0778 1.34 + 369.0854 C20H12F3N2O2- 1 369.0856 -0.51 + 397.0917 C20H12F3N4O2- 1 397.0918 -0.14 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 106.0298 85557.1 43 + 108.0215 18299.3 9 + 152.0506 92146.7 46 + 154.0662 600711.8 303 + 160.0379 975894.3 492 + 168.0454 124604.7 62 + 169.0407 523234.2 264 + 170.0614 96181.2 48 + 180.0456 89258.3 45 + 181.0534 323079.2 163 + 182.0614 1141822.4 576 + 186.0171 184435.5 93 + 195.0562 18484.3 9 + 209.0486 107115.9 54 + 213.0424 31275.8 15 + 263.0563 185061.3 93 + 295.0461 51662.5 26 + 313.0598 368575.3 186 + 339.075 151160.4 76 + 340.0843 70582.8 35 + 341.091 582591.7 294 + 368.0783 46974.7 23 + 369.0854 1979128.1 999 + 397.0917 1862282.2 940 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004953.txt b/Eawag/MSBNK-Eawag-EQ10004953.txt new file mode 100644 index 00000000000..5d4b6b2951a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004953.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10004953 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.377 min +MS$FOCUSED_ION: BASE_PEAK 397.0916 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0910000000-9a190b3c9671879e1b6e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0351 C5H4N- 2 78.0349 1.71 + 102.035 C7H4N- 2 102.0349 0.81 + 105.0219 C6H3NO- 2 105.022 -1.45 + 106.0298 C6H4NO- 2 106.0298 -0.07 + 108.0215 CH3FN3O2- 2 108.0215 0.08 + 128.0507 C4H5FN4- 2 128.0504 2.17 + 140.0505 C10H6N- 2 140.0506 -0.56 + 153.0582 C6H6FN4- 2 153.0582 0.24 + 154.0661 C11H8N- 2 154.0662 -0.54 + 160.0379 C7H5F3N- 1 160.038 -0.46 + 166.0114 C8H2F2NO- 3 166.011 2.18 + 168.0459 C11H6NO- 4 168.0455 2.21 + 169.0405 C10H5N2O- 1 169.0407 -1.47 + 180.0456 C12H6NO- 3 180.0455 0.39 + 182.0613 C12H8NO- 3 182.0611 0.92 + 186.0172 C8H3F3NO- 1 186.0172 -0.32 + 195.0561 C12H7N2O- 1 195.0564 -1.36 + 213.0426 C10H5N4O2- 1 213.0418 3.91 + 262.0481 C14H7F3NO- 3 262.0485 -1.57 + 263.0563 C14H8F3NO- 4 263.0563 -0.33 + 289.0592 C15H8F3N2O- 2 289.0594 -0.63 + 295.0458 C17H7F2NO2- 2 295.045 2.66 + 313.0605 C17H8F3N2O- 1 313.0594 3.5 + 315.0761 C17H10F3N2O- 1 315.0751 3.4 + 339.075 C19H10F3N2O- 1 339.0751 -0.19 + 341.0903 C19H12F3N2O- 1 341.0907 -1.33 + 369.0849 C20H12F3N2O2- 1 369.0856 -2.08 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 78.0351 43346.2 28 + 102.035 101818.6 66 + 105.0219 15281 9 + 106.0298 463445.4 302 + 108.0215 21252 13 + 128.0507 31266 20 + 140.0505 20686 13 + 153.0582 129648.3 84 + 154.0661 895583.7 585 + 160.0379 1529131.4 999 + 166.0114 53227.2 34 + 168.0459 100248 65 + 169.0405 347938.3 227 + 180.0456 49938 32 + 182.0613 567956.8 371 + 186.0172 326654.3 213 + 195.0561 30674.6 20 + 213.0426 21024.1 13 + 262.0481 51442.1 33 + 263.0563 333090.9 217 + 289.0592 147039.6 96 + 295.0458 84200 55 + 313.0605 66919.1 43 + 315.0761 70862.5 46 + 339.075 139623 91 + 341.0903 45658.4 29 + 369.0849 166041.4 108 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004954.txt b/Eawag/MSBNK-Eawag-EQ10004954.txt new file mode 100644 index 00000000000..ab0c8183606 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004954.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10004954 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.377 min +MS$FOCUSED_ION: BASE_PEAK 397.0916 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ik9-0900000000-e7df0a5633b62ff3c753 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0349 C5H4N- 2 78.0349 0.05 + 79.0189 C5H3O- 2 79.0189 -0.7 + 102.0349 C7H4N- 2 102.0349 0.21 + 105.0221 C6H3NO- 2 105.022 0.73 + 106.0298 C6H4NO- 2 106.0298 -0.57 + 120.0254 C7H3FN- 2 120.0255 -0.47 + 128.0505 C4H5FN4- 2 128.0504 1.22 + 140.0505 C10H6N- 2 140.0506 -0.34 + 146.0047 C3F2N4O- 2 146.0046 0.62 + 152.0506 C11H6N- 2 152.0506 0.31 + 153.0583 C6H6FN4- 2 153.0582 0.54 + 154.0662 C11H8N- 2 154.0662 0.05 + 160.0379 C7H5F3N- 1 160.038 -0.17 + 166.0111 C8H2F2NO- 2 166.011 0.62 + 169.0407 C10H5N2O- 1 169.0407 -0.47 + 170.0611 C11H8NO- 2 170.0611 -0.02 + 180.0455 C12H6NO- 2 180.0455 0.14 + 181.0533 C12H7NO- 2 181.0533 -0.02 + 182.0612 C12H8NO- 3 182.0611 0.42 + 186.0171 C8H3F3NO- 1 186.0172 -0.9 + 195.0562 C12H7N2O- 1 195.0564 -0.73 + 263.0561 C14H8F3NO- 3 263.0563 -0.91 + 295.0458 C17H7F2NO2- 2 295.045 2.56 + 339.0752 C19H10F3N2O- 1 339.0751 0.26 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 78.0349 117327.6 76 + 79.0189 16095.3 10 + 102.0349 214791.9 139 + 105.0221 22369.9 14 + 106.0298 382450.9 248 + 120.0254 37034.5 24 + 128.0505 82552.6 53 + 140.0505 45312.1 29 + 146.0047 27582.4 17 + 152.0506 108857.3 70 + 153.0583 235166 152 + 154.0662 538591.1 349 + 160.0379 1537732.4 999 + 166.0111 49278.4 32 + 169.0407 234246.2 152 + 170.0611 115084.7 74 + 180.0455 52415.9 34 + 181.0533 248395 161 + 182.0612 134280.4 87 + 186.0171 198606.7 129 + 195.0562 22109.9 14 + 263.0561 64827.8 42 + 295.0458 25469.1 16 + 339.0752 77302.3 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004955.txt b/Eawag/MSBNK-Eawag-EQ10004955.txt new file mode 100644 index 00000000000..c20a10e6a77 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004955.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10004955 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.377 min +MS$FOCUSED_ION: BASE_PEAK 397.0916 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-366b967086e9ea9ae42d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0349 C5H4N- 2 78.0349 -0.34 + 79.019 C5H3O- 2 79.0189 0.84 + 90.0353 C6H4N- 1 90.0349 4.72 + 98.0036 C7N- 1 98.0036 -0.11 + 100.0195 C7H2N- 2 100.0193 1.81 + 102.035 C7H4N- 2 102.0349 1.03 + 106.0299 C6H4NO- 2 106.0298 0.15 + 120.0254 C7H3FN- 2 120.0255 -0.6 + 128.0506 C4H5FN4- 2 128.0504 1.46 + 140.0508 C10H6N- 3 140.0506 1.84 + 146.0052 C3F2N4O- 3 146.0046 4.17 + 151.0431 C11H5N- 3 151.0427 2.21 + 154.0664 C11H8N- 3 154.0662 1.14 + 160.0379 C7H5F3N- 1 160.038 -0.17 + 166.0113 C8H2F2NO- 2 166.011 1.63 + 168.0457 C11H6NO- 3 168.0455 1.48 + 169.0406 C10H5N2O- 1 169.0407 -0.83 + 170.0613 C11H8NO- 3 170.0611 0.88 + 181.0537 C12H7NO- 4 181.0533 2.01 + 182.0618 C12H8NO- 4 182.0611 3.52 + 186.0171 C8H3F3NO- 1 186.0172 -0.49 + 262.0489 C14H7F3NO- 2 262.0485 1.34 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 78.0349 140733.3 141 + 79.019 16932.1 16 + 90.0353 31123.1 31 + 98.0036 15037.2 15 + 100.0195 27292.6 27 + 102.035 134183.9 134 + 106.0299 168993.2 169 + 120.0254 117692.5 118 + 128.0506 110290.9 110 + 140.0508 28788.4 28 + 146.0052 41062.6 41 + 151.0431 28591.8 28 + 154.0664 211350.5 211 + 160.0379 996102 999 + 166.0113 32336.7 32 + 168.0457 32111 32 + 169.0406 150987.9 151 + 170.0613 61262.5 61 + 181.0537 109316 109 + 182.0618 24609.6 24 + 186.0171 70443.4 70 + 262.0489 19905.2 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004956.txt b/Eawag/MSBNK-Eawag-EQ10004956.txt new file mode 100644 index 00000000000..afb6545132e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004956.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10004956 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.377 min +MS$FOCUSED_ION: BASE_PEAK 397.0916 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-1900000000-8802d468e9842f839b34 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0349 C5H4N- 2 78.0349 0.05 + 79.019 C5H3O- 2 79.0189 0.55 + 90.0351 C6H4N- 2 90.0349 1.59 + 98.0039 C7N- 1 98.0036 2.62 + 100.0194 C7H2N- 2 100.0193 1.28 + 102.0349 C7H4N- 2 102.0349 0.14 + 128.0501 C4H5FN4- 2 128.0504 -1.76 + 140.0509 C10H6N- 3 140.0506 2.6 + 141.0458 C9H5N2- 1 141.0458 -0.2 + 151.0432 C11H5N- 4 151.0427 2.81 + 152.0508 C11H6N- 3 152.0506 1.71 + 154.0665 C11H8N- 3 154.0662 2.03 + 160.0379 C7H5F3N- 1 160.038 -0.46 + 168.0456 C11H6NO- 3 168.0455 0.94 + 169.0407 C10H5N2O- 1 169.0407 -0.47 + 170.0617 C11H8NO- 4 170.0611 3.03 + 181.0538 C12H7NO- 4 181.0533 2.68 + 186.0175 C8H3F3NO- 2 186.0172 1.24 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 78.0349 106696.9 179 + 79.019 32179.6 54 + 90.0351 41966.6 70 + 98.0039 25508.5 42 + 100.0194 45893.6 77 + 102.0349 81014.7 136 + 128.0501 71784.4 120 + 140.0509 29192.1 49 + 141.0458 15959 26 + 151.0432 24658 41 + 152.0508 41210.5 69 + 154.0665 44413 74 + 160.0379 594137.6 999 + 168.0456 26591 44 + 169.0407 75257.3 126 + 170.0617 26935.6 45 + 181.0538 36651.1 61 + 186.0175 23804.4 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ10004957.txt b/Eawag/MSBNK-Eawag-EQ10004957.txt new file mode 100644 index 00000000000..1550f86bb69 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10004957.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10004957 +RECORD_TITLE: BI-4420; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100049 +CH$NAME: BI-4420 +CH$NAME: 3-[4-(furan-2-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H13F3N4O2 +CH$EXACT_MASS: 398.099060316 +CH$SMILES: FC(F)(F)C1=CC=CC(NC(=O)C2=CC=CC(=C2)N2C=C(N=N2)C2=CC=CO2)=C1 +CH$IUPAC: InChI=1S/C20H13F3N4O2/c21-20(22,23)14-5-2-6-15(11-14)24-19(28)13-4-1-7-16(10-13)27-12-17(25-26-27)18-8-3-9-29-18/h1-12H,(H,24,28) +CH$LINK: PUBCHEM CID:171349708 +CH$LINK: INCHIKEY ANFZLSDHPIHYOM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-426 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.377 min +MS$FOCUSED_ION: BASE_PEAK 397.0916 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.0918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fk9-7900000000-b9c4abbf451846b63d79 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0038 C3N- 1 50.0036 3.2 + 68.9959 CF3- 1 68.9958 1.53 + 74.0038 C5N- 1 74.0036 1.78 + 78.0351 C5H4N- 2 78.0349 1.71 + 79.0192 C5H3O- 1 79.0189 3.45 + 90.035 C6H4N- 2 90.0349 0.66 + 98.0038 C7N- 1 98.0036 1.92 + 100.0191 C7H2N- 2 100.0193 -1.93 + 120.0255 C7H3FN- 2 120.0255 -0.03 + 160.0373 C7H5F3N- 1 160.038 -4.27 + 169.0411 C10H5N2O- 2 169.0407 2.24 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 50.0038 34121.2 240 + 68.9959 25276.6 178 + 74.0038 39629.5 279 + 78.0351 35705.9 252 + 79.0192 26633.9 188 + 90.035 52834.2 373 + 98.0038 37328.5 263 + 100.0191 75009.4 529 + 120.0255 141502.1 999 + 160.0373 66098.9 466 + 169.0411 18882.2 133 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005201.txt b/Eawag/MSBNK-Eawag-EQ10005201.txt new file mode 100644 index 00000000000..1a70233c1f5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005201.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ10005201 +RECORD_TITLE: BI_99179; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100052 +CH$NAME: BI_99179 +CH$NAME: BI 99179 +CH$NAME: cis-(1R,3S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1 +CH$LINK: PUBCHEM CID:51346964 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-SJORKVTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.143 min +MS$FOCUSED_ION: BASE_PEAK 392.1966 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0439000000-d93966d1f8b09da9cf0f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 112.0757 C6H10NO+ 1 112.0757 -0.14 + 113.0593 C6H9O2+ 1 113.0597 -3.72 + 168.1018 C9H14NO2+ 1 168.1019 -0.42 + 225.1022 C14H13N2O+ 1 225.1022 -0.1 + 319.1453 C20H19N2O2+ 1 319.1441 3.7 + 392.1969 C23H26N3O3+ 1 392.1969 0.19 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 112.0757 34577500 216 + 113.0593 1293702.5 8 + 168.1018 39517928 247 + 225.1022 60893236 381 + 319.1453 1856837.6 11 + 392.1969 159442160 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005202.txt b/Eawag/MSBNK-Eawag-EQ10005202.txt new file mode 100644 index 00000000000..c3aa1982219 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005202.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10005202 +RECORD_TITLE: BI_99179; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100052 +CH$NAME: BI_99179 +CH$NAME: BI 99179 +CH$NAME: cis-(1R,3S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1 +CH$LINK: PUBCHEM CID:51346964 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-SJORKVTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.143 min +MS$FOCUSED_ION: BASE_PEAK 392.1966 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0920000000-812eb57ee2ecd03d12aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 0.32 + 95.0491 C6H7O+ 1 95.0491 -0.55 + 112.0757 C6H10NO+ 1 112.0757 -0.21 + 113.0598 C6H9O2+ 1 113.0597 0.4 + 113.0791 CH11N3O3+ 1 113.0795 -3.35 + 168.1018 C9H14NO2+ 1 168.1019 -0.51 + 225.1023 C14H13N2O+ 1 225.1022 0.3 + 319.1434 C20H19N2O2+ 1 319.1441 -2.32 + 392.1976 C23H26N3O3+ 1 392.1969 1.74 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 67.0542 2915276.8 13 + 95.0491 1510258.2 7 + 112.0757 213265280 999 + 113.0598 3861682.2 18 + 113.0791 1353382.9 6 + 168.1018 13401278 62 + 225.1023 61382316 287 + 319.1434 6499248 30 + 392.1976 1482437 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005203.txt b/Eawag/MSBNK-Eawag-EQ10005203.txt new file mode 100644 index 00000000000..34a4bdb853b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005203.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10005203 +RECORD_TITLE: BI_99179; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100052 +CH$NAME: BI_99179 +CH$NAME: BI 99179 +CH$NAME: cis-(1R,3S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1 +CH$LINK: PUBCHEM CID:51346964 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-SJORKVTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.143 min +MS$FOCUSED_ION: BASE_PEAK 392.1966 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0910000000-542c5c742e9205e2198b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 -0.48 + 69.0699 C5H9+ 1 69.0699 0.87 + 95.0492 C6H7O+ 1 95.0491 1.06 + 112.0757 C6H10NO+ 1 112.0757 -0.28 + 113.0595 C6H9O2+ 1 113.0597 -2.24 + 113.0791 CH11N3O3+ 1 113.0795 -3.89 + 223.0867 C14H11N2O+ 1 223.0866 0.49 + 225.1022 C14H13N2O+ 1 225.1022 -0.03 + 251.0818 C15H11N2O2+ 1 251.0815 1.29 + 319.1447 C20H19N2O2+ 1 319.1441 1.79 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 67.0542 3189125.2 12 + 69.0699 1346886.8 5 + 95.0492 1282981.6 4 + 112.0757 257791504 999 + 113.0595 2203144 8 + 113.0791 1640755.9 6 + 223.0867 3169678.5 12 + 225.1022 40982492 158 + 251.0818 3839196.2 14 + 319.1447 5309575 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005204.txt b/Eawag/MSBNK-Eawag-EQ10005204.txt new file mode 100644 index 00000000000..1a563c409cd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005204.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10005204 +RECORD_TITLE: BI_99179; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100052 +CH$NAME: BI_99179 +CH$NAME: BI 99179 +CH$NAME: cis-(1R,3S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1 +CH$LINK: PUBCHEM CID:51346964 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-SJORKVTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.143 min +MS$FOCUSED_ION: BASE_PEAK 392.1966 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0910000000-427775acbc6edd8a6ffc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0334 C3H5O+ 1 57.0335 -1.97 + 67.0542 C5H7+ 1 67.0542 -0.48 + 69.0699 C5H9+ 1 69.0699 -0.35 + 84.0445 C4H6NO+ 1 84.0444 0.87 + 112.0757 C6H10NO+ 1 112.0757 -0.21 + 113.0795 CH11N3O3+ 1 113.0795 -0.31 + 223.0867 C14H11N2O+ 1 223.0866 0.35 + 225.1023 C14H13N2O+ 1 225.1022 0.3 + 236.0582 C14H8N2O2+ 1 236.058 0.53 + 251.0814 C15H11N2O2+ 1 251.0815 -0.23 + 319.1441 C20H19N2O2+ 1 319.1441 -0.12 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 57.0334 1203416.5 5 + 67.0542 5532912 23 + 69.0699 7534711 32 + 84.0445 944320.4 4 + 112.0757 233792544 999 + 113.0795 1903401.6 8 + 223.0867 8639828 36 + 225.1023 29262992 125 + 236.0582 1421093.8 6 + 251.0814 1307870.5 5 + 319.1441 1433392.4 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005205.txt b/Eawag/MSBNK-Eawag-EQ10005205.txt new file mode 100644 index 00000000000..f153b37af44 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005205.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ10005205 +RECORD_TITLE: BI_99179; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100052 +CH$NAME: BI_99179 +CH$NAME: BI 99179 +CH$NAME: cis-(1R,3S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1 +CH$LINK: PUBCHEM CID:51346964 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-SJORKVTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.143 min +MS$FOCUSED_ION: BASE_PEAK 392.1966 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-1910000000-5706667667d9829a8ee7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0335 C3H5O+ 1 57.0335 0.91 + 67.0543 C5H7+ 1 67.0542 0.77 + 69.0699 C5H9+ 1 69.0699 -0.24 + 84.0445 C4H6NO+ 1 84.0444 0.96 + 84.081 C5H10N+ 1 84.0808 2.49 + 94.0649 C6H8N+ 1 94.0651 -2.49 + 95.049 C6H7O+ 1 95.0491 -1.91 + 112.0757 C6H10NO+ 1 112.0757 -0.34 + 113.0793 CH11N3O3+ 1 113.0795 -2 + 132.068 C8H8N2+ 1 132.0682 -1.65 + 210.0788 C13H10N2O+ 1 210.0788 0.07 + 223.0863 C14H11N2O+ 1 223.0866 -1.08 + 225.1023 C14H13N2O+ 1 225.1022 0.24 + 236.0587 C14H8N2O2+ 1 236.058 2.72 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 57.0335 1496277.1 8 + 67.0543 7670463 41 + 69.0699 18945748 101 + 84.0445 3055690.8 16 + 84.081 828494 4 + 94.0649 1173157.6 6 + 95.049 880777.2 4 + 112.0757 186358816 999 + 113.0793 761466 4 + 132.068 2463995.2 13 + 210.0788 6493042 34 + 223.0863 8927145 47 + 225.1023 18632472 99 + 236.0587 2798684.2 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005206.txt b/Eawag/MSBNK-Eawag-EQ10005206.txt new file mode 100644 index 00000000000..8f04046da46 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005206.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ10005206 +RECORD_TITLE: BI_99179; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100052 +CH$NAME: BI_99179 +CH$NAME: BI 99179 +CH$NAME: cis-(1R,3S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1 +CH$LINK: PUBCHEM CID:51346964 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-SJORKVTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.143 min +MS$FOCUSED_ION: BASE_PEAK 392.1966 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-3910000000-76198a6003905e5705c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0335 C3H5O+ 1 57.0335 -0.23 + 65.0385 C5H5+ 1 65.0386 -1.44 + 67.0542 C5H7+ 1 67.0542 -0.14 + 69.0699 C5H9+ 1 69.0699 0.09 + 84.0444 C4H6NO+ 1 84.0444 0.33 + 84.0807 C5H10N+ 1 84.0808 -0.41 + 94.0653 C6H8N+ 1 94.0651 1.48 + 95.0492 C6H7O+ 1 95.0491 0.98 + 112.0757 C6H10NO+ 1 112.0757 0 + 113.0791 CH11N3O3+ 1 113.0795 -3.82 + 131.0604 C8H7N2+ 1 131.0604 0.07 + 132.0685 C8H8N2+ 1 132.0682 2.28 + 183.0682 C12H9NO+ 1 183.0679 1.92 + 195.0684 C13H9NO+ 1 195.0679 2.52 + 196.0755 C13H10NO+ 1 196.0757 -0.82 + 208.0635 C13H8N2O+ 1 208.0631 1.88 + 210.0791 C13H10N2O+ 1 210.0788 1.6 + 223.0864 C14H11N2O+ 1 223.0866 -0.81 + 225.1024 C14H13N2O+ 1 225.1022 0.85 + 236.0575 C14H8N2O2+ 1 236.058 -2.45 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 57.0335 1634537.4 12 + 65.0385 1725962.5 13 + 67.0542 11777661 90 + 69.0699 29979104 229 + 84.0444 5866890.5 45 + 84.0807 1636086.8 12 + 94.0653 2820462.8 21 + 95.0492 1382278 10 + 112.0757 130236760 999 + 113.0791 1474374.8 11 + 131.0604 1349995.2 10 + 132.0685 3141106.5 24 + 183.0682 2217201.8 17 + 195.0684 1371185.4 10 + 196.0755 489752.2 3 + 208.0635 790144.2 6 + 210.0791 8680053 66 + 223.0864 4571714.5 35 + 225.1024 5857778.5 44 + 236.0575 2491755.5 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005207.txt b/Eawag/MSBNK-Eawag-EQ10005207.txt new file mode 100644 index 00000000000..7f383c885cb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005207.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ10005207 +RECORD_TITLE: BI_99179; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100052 +CH$NAME: BI_99179 +CH$NAME: BI 99179 +CH$NAME: cis-(1R,3S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1 +CH$LINK: PUBCHEM CID:51346964 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-SJORKVTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.143 min +MS$FOCUSED_ION: BASE_PEAK 392.1966 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02t9-9600000000-a5da93f0625a550a6e6c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.33 + 57.0334 C3H5O+ 1 57.0335 -0.96 + 65.0385 C5H5+ 1 65.0386 -1.32 + 67.0542 C5H7+ 1 67.0542 -0.25 + 69.0699 C5H9+ 1 69.0699 -0.13 + 77.0386 C6H5+ 1 77.0386 0.58 + 84.0444 C4H6NO+ 1 84.0444 -0.4 + 84.0809 C5H10N+ 1 84.0808 1.86 + 92.0256 C6H4O+ 1 92.0257 -0.54 + 94.0652 C6H8N+ 1 94.0651 0.75 + 95.0492 C6H7O+ 1 95.0491 0.58 + 104.0494 C7H6N+ 1 104.0495 -0.57 + 112.0757 C6H10NO+ 1 112.0757 0.13 + 131.0605 C8H7N2+ 1 131.0604 0.66 + 132.068 C8H8N2+ 1 132.0682 -1.3 + 139.0547 C11H7+ 1 139.0542 3.38 + 140.0497 C10H6N+ 1 140.0495 1.76 + 154.0656 C11H8N+ 1 154.0651 3.07 + 166.0655 C12H8N+ 1 166.0651 2.45 + 179.06 C12H7N2+ 1 179.0604 -1.96 + 181.0762 C12H9N2+ 1 181.076 0.71 + 183.0681 C12H9NO+ 1 183.0679 1.26 + 195.068 C13H9NO+ 1 195.0679 0.49 + 208.0627 C13H8N2O+ 1 208.0631 -2.22 + 210.0789 C13H10N2O+ 1 210.0788 0.87 + 223.0868 C14H11N2O+ 1 223.0866 0.97 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 56.0495 1145450.9 27 + 57.0334 616950.9 14 + 65.0385 5300762.5 128 + 67.0542 18451306 446 + 69.0699 32822896 794 + 77.0386 610336.5 14 + 84.0444 10745354 259 + 84.0809 1384820.6 33 + 92.0256 833721.9 20 + 94.0652 2961561.8 71 + 95.0492 2284774.2 55 + 104.0494 570793.1 13 + 112.0757 41293792 999 + 131.0605 2492445.2 60 + 132.068 1360137.6 32 + 139.0547 1116073.1 27 + 140.0497 793809.2 19 + 154.0656 1407043.8 34 + 166.0655 1088007.2 26 + 179.06 712075.3 17 + 181.0762 1065042.4 25 + 183.0681 5493125.5 132 + 195.068 1245194 30 + 208.0627 1167574.4 28 + 210.0789 2986235 72 + 223.0868 502697.4 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005208.txt b/Eawag/MSBNK-Eawag-EQ10005208.txt new file mode 100644 index 00000000000..15a180d0a74 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005208.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10005208 +RECORD_TITLE: BI_99179; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100052 +CH$NAME: BI_99179 +CH$NAME: BI 99179 +CH$NAME: cis-(1R,3S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1 +CH$LINK: PUBCHEM CID:51346964 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-SJORKVTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.143 min +MS$FOCUSED_ION: BASE_PEAK 392.1966 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9300000000-e946f48bd9b519f4501e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 1.5 + 63.023 C5H3+ 1 63.0229 0.92 + 64.0308 C5H4+ 1 64.0308 1.21 + 65.0386 C5H5+ 1 65.0386 0.09 + 67.0542 C5H7+ 1 67.0542 0.21 + 69.0699 C5H9+ 1 69.0699 0.42 + 77.0386 C6H5+ 1 77.0386 0.09 + 84.0444 C4H6NO+ 1 84.0444 0.05 + 92.0256 C6H4O+ 1 92.0257 -0.78 + 94.0651 C6H8N+ 1 94.0651 -0.38 + 95.0492 C6H7O+ 1 95.0491 0.34 + 104.0493 C7H6N+ 1 104.0495 -1.53 + 112.0758 C6H10NO+ 1 112.0757 0.54 + 131.0608 C8H7N2+ 1 131.0604 2.98 + 139.0545 C11H7+ 1 139.0542 1.85 + 140.0495 C10H6N+ 1 140.0495 0.01 + 154.0649 C11H8N+ 1 154.0651 -1.39 + 166.0649 C12H8N+ 1 166.0651 -1.13 + 179.06 C12H7N2+ 1 179.0604 -2.13 + 181.0765 C12H9N2+ 1 181.076 2.73 + 183.0678 C12H9NO+ 1 183.0679 -0.24 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 56.0496 2093852.2 141 + 63.023 2089346.2 141 + 64.0308 1155437.5 78 + 65.0386 6180339 418 + 67.0542 14755847 999 + 69.0699 12158549 823 + 77.0386 993470.3 67 + 84.0444 7426902 502 + 92.0256 998506.7 67 + 94.0651 1103377.6 74 + 95.0492 1707245.8 115 + 104.0493 736198.5 49 + 112.0758 7073085 478 + 131.0608 2108393.8 142 + 139.0545 2647861.5 179 + 140.0495 1224819.5 82 + 154.0649 3343987 226 + 166.0649 847912.3 57 + 179.06 666742.8 45 + 181.0765 887898.9 60 + 183.0678 1251253 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005209.txt b/Eawag/MSBNK-Eawag-EQ10005209.txt new file mode 100644 index 00000000000..b96c72b52bb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005209.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10005209 +RECORD_TITLE: BI_99179; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100052 +CH$NAME: BI_99179 +CH$NAME: BI 99179 +CH$NAME: cis-(1R,3S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1 +CH$LINK: PUBCHEM CID:51346964 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-SJORKVTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.143 min +MS$FOCUSED_ION: BASE_PEAK 392.1966 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-d8d94518f7d2c4e7ba55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 1.03 + 63.0229 C5H3+ 1 63.0229 -0.23 + 64.0308 C5H4+ 1 64.0308 0.85 + 65.0386 C5H5+ 1 65.0386 -0.27 + 67.0542 C5H7+ 1 67.0542 0.09 + 69.0698 C5H9+ 1 69.0699 -0.79 + 77.0385 C6H5+ 1 77.0386 -0.41 + 84.0443 C4H6NO+ 1 84.0444 -0.67 + 95.0489 C6H7O+ 1 95.0491 -3.03 + 112.0759 C6H10NO+ 1 112.0757 1.83 + 113.0385 C9H5+ 1 113.0386 -0.38 + 131.0609 C8H7N2+ 1 131.0604 3.68 + 139.0543 C11H7+ 1 139.0542 0.86 + 140.0494 C10H6N+ 1 140.0495 -0.75 + 154.0647 C11H8N+ 1 154.0651 -2.58 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 56.0495 2933773.8 298 + 63.0229 6245283 635 + 64.0308 1219635.1 124 + 65.0386 8923519 907 + 67.0542 9822218 999 + 69.0698 3320275.8 337 + 77.0385 934464.7 95 + 84.0443 4889873 497 + 95.0489 908037.2 92 + 112.0759 810542.5 82 + 113.0385 853899.2 86 + 131.0609 476517.5 48 + 139.0543 1928974.4 196 + 140.0494 1213590.6 123 + 154.0647 2347422.5 238 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005401.txt b/Eawag/MSBNK-Eawag-EQ10005401.txt new file mode 100644 index 00000000000..d3ab851f70e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005401.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10005401 +RECORD_TITLE: BI-0054; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100054 +CH$NAME: BI-0054 +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21F3N4O2 +CH$EXACT_MASS: 382.161660572 +CH$SMILES: CC(=O)N1CCC(CC1)C1=C(C=C(C=C1)C(=O)NC1=NCCN1)C(F)(F)F +CH$IUPAC: InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) +CH$LINK: PUBCHEM CID:155550034 +CH$LINK: INCHIKEY UPJRPOWMFLBSKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.790 min +MS$FOCUSED_ION: BASE_PEAK 383.1686 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.1689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0009000000-39a2c36f9572d454cef1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 383.169 C18H22F3N4O2+ 1 383.1689 0.11 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 383.169 1680045952 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005402.txt b/Eawag/MSBNK-Eawag-EQ10005402.txt new file mode 100644 index 00000000000..3f94e28e568 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005402.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10005402 +RECORD_TITLE: BI-0054; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100054 +CH$NAME: BI-0054 +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21F3N4O2 +CH$EXACT_MASS: 382.161660572 +CH$SMILES: CC(=O)N1CCC(CC1)C1=C(C=C(C=C1)C(=O)NC1=NCCN1)C(F)(F)F +CH$IUPAC: InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) +CH$LINK: PUBCHEM CID:155550034 +CH$LINK: INCHIKEY UPJRPOWMFLBSKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.790 min +MS$FOCUSED_ION: BASE_PEAK 383.1686 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.1689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0009000000-dce7e33d7ae3ba698835 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 87.0553 C3H7N2O+ 1 87.0553 0.21 + 228.0987 C12H13F3N+ 1 228.0995 -3.37 + 298.1049 C15H15F3NO2+ 3 298.1049 -0.15 + 316.1152 C18H16F2NO2+ 2 316.1144 2.63 + 383.1688 C18H22F3N4O2+ 1 383.1689 -0.37 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 87.0553 55937108 43 + 228.0987 6801170 5 + 298.1049 92680400 72 + 316.1152 29564636 23 + 383.1688 1271412224 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005403.txt b/Eawag/MSBNK-Eawag-EQ10005403.txt new file mode 100644 index 00000000000..6fa3c713d4a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005403.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10005403 +RECORD_TITLE: BI-0054; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100054 +CH$NAME: BI-0054 +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21F3N4O2 +CH$EXACT_MASS: 382.161660572 +CH$SMILES: CC(=O)N1CCC(CC1)C1=C(C=C(C=C1)C(=O)NC1=NCCN1)C(F)(F)F +CH$IUPAC: InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) +CH$LINK: PUBCHEM CID:155550034 +CH$LINK: INCHIKEY UPJRPOWMFLBSKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.790 min +MS$FOCUSED_ION: BASE_PEAK 383.1686 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.1689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-1094000000-f8b02c4ca3b3e24988f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0494 C5H6N+ 2 80.0495 -0.79 + 82.0652 C5H8N+ 2 82.0651 0.61 + 87.0552 C3H7N2O+ 1 87.0553 -0.67 + 213.0522 C11H8F3O+ 2 213.0522 0.18 + 216.0813 C8H10F2N4O+ 4 216.0817 -2.02 + 228.0992 C12H13F3N+ 1 228.0995 -1.16 + 236.0883 C13H12F2NO+ 3 236.0881 0.8 + 256.0943 C13H13F3NO+ 4 256.0944 -0.37 + 270.1115 C14H14N4O2+ 1 270.1111 1.26 + 297.1212 C18H15F2N2+ 2 297.1198 4.84 + 298.1049 C15H15F3NO2+ 3 298.1049 -0.25 + 316.1154 C18H16F2NO2+ 2 316.1144 3.21 + 383.1688 C18H22F3N4O2+ 1 383.1689 -0.37 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 80.0494 8199119.5 17 + 82.0652 3190917.2 6 + 87.0552 100191624 219 + 213.0522 39270916 86 + 216.0813 10175270 22 + 228.0992 117438960 257 + 236.0883 12197626 26 + 256.0943 108125480 237 + 270.1115 3723116.8 8 + 297.1212 25683510 56 + 298.1049 455549024 999 + 316.1154 154148944 338 + 383.1688 190044240 416 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005404.txt b/Eawag/MSBNK-Eawag-EQ10005404.txt new file mode 100644 index 00000000000..a529390537c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005404.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10005404 +RECORD_TITLE: BI-0054; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100054 +CH$NAME: BI-0054 +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21F3N4O2 +CH$EXACT_MASS: 382.161660572 +CH$SMILES: CC(=O)N1CCC(CC1)C1=C(C=C(C=C1)C(=O)NC1=NCCN1)C(F)(F)F +CH$IUPAC: InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) +CH$LINK: PUBCHEM CID:155550034 +CH$LINK: INCHIKEY UPJRPOWMFLBSKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.790 min +MS$FOCUSED_ION: BASE_PEAK 383.1686 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.1689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08is-2090000000-2fbed100bc611ca06f15 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.01 + 68.0495 C4H6N+ 1 68.0495 0.08 + 80.0495 C5H6N+ 2 80.0495 0.45 + 82.0651 C5H8N+ 2 82.0651 -0.04 + 83.0729 C5H9N+ 2 83.073 -0.46 + 87.0554 C3H7N2O+ 1 87.0553 0.73 + 112.0759 C6H10NO+ 2 112.0757 1.77 + 125.0836 C7H11NO+ 2 125.0835 0.87 + 165.0517 C10H7F2+ 2 165.051 3.91 + 168.0803 C7H9FN4+ 2 168.0806 -1.89 + 173.0207 C8H4F3O+ 1 173.0209 -1.26 + 193.0461 C11H7F2O+ 3 193.0459 0.99 + 196.0755 C8H9FN4O+ 2 196.0755 -0.19 + 208.0935 C12H12F2N+ 3 208.0932 1.09 + 213.0522 C11H8F3O+ 2 213.0522 0.18 + 216.0818 C8H10F2N4O+ 3 216.0817 0.24 + 228.0995 C12H13F3N+ 2 228.0995 0.31 + 236.0884 C13H12F2NO+ 3 236.0881 1.12 + 256.0945 C13H13F3NO+ 2 256.0944 0.59 + 270.1103 C14H14N4O2+ 2 270.1111 -3.03 + 297.1202 C18H15F2N2+ 2 297.1198 1.45 + 298.105 C15H15F3NO2+ 3 298.1049 0.05 + 316.1157 C18H16F2NO2+ 1 316.1144 4.37 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 56.0495 8595871 44 + 68.0495 10781506 55 + 80.0495 52940776 272 + 82.0651 47864996 246 + 83.0729 75914672 390 + 87.0554 49638604 255 + 112.0759 2999604.2 15 + 125.0836 4013097.2 20 + 165.0517 9277170 47 + 168.0803 7185047 36 + 173.0207 36306620 186 + 193.0461 4889261 25 + 196.0755 9202886 47 + 208.0935 19752312 101 + 213.0522 194041584 999 + 216.0818 21198126 109 + 228.0995 174153232 896 + 236.0884 43797504 225 + 256.0945 163895008 843 + 270.1103 6711231.5 34 + 297.1202 10062331 51 + 298.105 125401136 645 + 316.1157 41234164 212 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005405.txt b/Eawag/MSBNK-Eawag-EQ10005405.txt new file mode 100644 index 00000000000..1b40941b025 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005405.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10005405 +RECORD_TITLE: BI-0054; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100054 +CH$NAME: BI-0054 +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21F3N4O2 +CH$EXACT_MASS: 382.161660572 +CH$SMILES: CC(=O)N1CCC(CC1)C1=C(C=C(C=C1)C(=O)NC1=NCCN1)C(F)(F)F +CH$IUPAC: InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) +CH$LINK: PUBCHEM CID:155550034 +CH$LINK: INCHIKEY UPJRPOWMFLBSKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.790 min +MS$FOCUSED_ION: BASE_PEAK 383.1686 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.1689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01q9-9370000000-767adaf7c88e89edb5fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.06 + 68.0495 C4H6N+ 1 68.0495 -0.37 + 80.0495 C5H6N+ 2 80.0495 0.16 + 81.0573 C5H7N+ 2 81.0573 0.11 + 82.0651 C5H8N+ 2 82.0651 0.24 + 83.0729 C5H9N+ 2 83.073 -0.37 + 87.0552 C3H7N2O+ 1 87.0553 -0.85 + 112.076 C6H10NO+ 2 112.0757 2.92 + 116.0623 C9H8+ 2 116.0621 2.16 + 145.0445 C5H5F2N3+ 2 145.0446 -0.42 + 163.0553 C10H8FO+ 2 163.0554 -0.36 + 164.0436 C10H6F2+ 3 164.0432 2.15 + 165.051 C10H7F2+ 2 165.051 -0.07 + 168.0807 C7H9FN4+ 2 168.0806 0.47 + 173.0209 C8H4F3O+ 1 173.0209 0.42 + 185.0573 C10H8F3+ 1 185.0573 0.08 + 188.087 C12H11FN+ 2 188.087 -0.26 + 193.046 C11H7F2O+ 2 193.0459 0.52 + 208.0937 C12H12F2N+ 3 208.0932 2.19 + 213.052 C11H8F3O+ 2 213.0522 -0.82 + 228.0996 C12H13F3N+ 2 228.0995 0.65 + 236.0883 C13H12F2NO+ 3 236.0881 0.73 + 256.0942 C13H13F3NO+ 3 256.0944 -0.84 + 298.1052 C15H15F3NO2+ 2 298.1049 0.97 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 56.0495 11293414 55 + 68.0495 67707664 333 + 80.0495 70122544 345 + 81.0573 7937813.5 39 + 82.0651 83855552 412 + 83.0729 152535104 750 + 87.0552 24792224 121 + 112.076 3460814.8 17 + 116.0623 4781164 23 + 145.0445 4096910.5 20 + 163.0553 5887142.5 28 + 164.0436 7130407.5 35 + 165.051 45930376 225 + 168.0807 8906612 43 + 173.0209 61531036 302 + 185.0573 7956885 39 + 188.087 14410157 70 + 193.046 11484621 56 + 208.0937 9862732 48 + 213.052 203048144 999 + 228.0996 62489216 307 + 236.0883 15870734 78 + 256.0942 36526232 179 + 298.1052 5309495.5 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005406.txt b/Eawag/MSBNK-Eawag-EQ10005406.txt new file mode 100644 index 00000000000..ef3892af4ae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005406.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ10005406 +RECORD_TITLE: BI-0054; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100054 +CH$NAME: BI-0054 +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21F3N4O2 +CH$EXACT_MASS: 382.161660572 +CH$SMILES: CC(=O)N1CCC(CC1)C1=C(C=C(C=C1)C(=O)NC1=NCCN1)C(F)(F)F +CH$IUPAC: InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) +CH$LINK: PUBCHEM CID:155550034 +CH$LINK: INCHIKEY UPJRPOWMFLBSKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.790 min +MS$FOCUSED_ION: BASE_PEAK 383.1686 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.1689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lr-9610000000-575a1c939cd7ea0aab29 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.95 + 68.0494 C4H6N+ 1 68.0495 -0.48 + 80.0495 C5H6N+ 2 80.0495 0.25 + 81.0574 C5H7N+ 2 81.0573 0.86 + 82.0651 C5H8N+ 2 82.0651 -0.41 + 83.0729 C5H9N+ 2 83.073 -0.55 + 87.055 C3H7N2O+ 1 87.0553 -3.12 + 115.0547 C9H7+ 2 115.0542 4.16 + 133.0443 C4H5F2N3+ 2 133.0446 -2.65 + 141.0698 C11H9+ 2 141.0699 -0.54 + 145.0265 C7H4F3+ 2 145.026 3.46 + 145.0441 C5H5F2N3+ 2 145.0446 -3.36 + 146.0526 C10H7F+ 2 146.0526 -0.2 + 159.0417 C8H6F3+ 1 159.0416 0.56 + 159.0607 C11H8F+ 3 159.0605 1.24 + 163.0556 C10H8FO+ 3 163.0554 1.32 + 164.0433 C10H6F2+ 2 164.0432 0.57 + 165.051 C10H7F2+ 2 165.051 -0.44 + 167.0728 C7H8FN4+ 2 167.0728 0.09 + 168.0811 C12H10N+ 4 168.0808 2.01 + 173.0204 C8H4F3O+ 3 173.0209 -2.94 + 173.0515 C10H6FN2+ 2 173.051 2.96 + 177.0517 C11H7F2+ 2 177.051 3.9 + 185.0577 C10H8F3+ 2 185.0573 2.23 + 188.0872 C12H11FN+ 4 188.087 1.28 + 200.0686 C10H8N4O+ 2 200.0693 -3.3 + 213.0522 C11H8F3O+ 1 213.0522 -0.11 + 228.1004 C12H13F3N+ 2 228.0995 4.12 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 56.0494 10691619 74 + 68.0494 142724720 999 + 80.0495 64140768 448 + 81.0574 4787057.5 33 + 82.0651 117930480 825 + 83.0729 124357816 870 + 87.055 15099896 105 + 115.0547 10180924 71 + 133.0443 5332528.5 37 + 141.0698 6362067.5 44 + 145.0265 16457340 115 + 145.0441 16884670 118 + 146.0526 9054380 63 + 159.0417 7388750 51 + 159.0607 6535181 45 + 163.0556 19895802 139 + 164.0433 35564264 248 + 165.051 86918224 608 + 167.0728 3717506.8 26 + 168.0811 10995635 76 + 173.0204 55671012 389 + 173.0515 30823784 215 + 177.0517 4110397.8 28 + 185.0577 8774332 61 + 188.0872 8264751 57 + 200.0686 4060077.8 28 + 213.0522 84749776 593 + 228.1004 9875040 69 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005407.txt b/Eawag/MSBNK-Eawag-EQ10005407.txt new file mode 100644 index 00000000000..a53717c0b6a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005407.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10005407 +RECORD_TITLE: BI-0054; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100054 +CH$NAME: BI-0054 +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21F3N4O2 +CH$EXACT_MASS: 382.161660572 +CH$SMILES: CC(=O)N1CCC(CC1)C1=C(C=C(C=C1)C(=O)NC1=NCCN1)C(F)(F)F +CH$IUPAC: InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) +CH$LINK: PUBCHEM CID:155550034 +CH$LINK: INCHIKEY UPJRPOWMFLBSKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.790 min +MS$FOCUSED_ION: BASE_PEAK 383.1686 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.1689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-8900000000-6d6f857bef375bb12541 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 2.93 + 67.0416 C4H5N+ 1 67.0417 -0.66 + 68.0494 C4H6N+ 1 68.0495 -0.48 + 80.0494 C5H6N+ 2 80.0495 -0.41 + 82.0651 C5H8N+ 2 82.0651 -0.32 + 83.0729 C5H9N+ 2 83.073 -0.09 + 109.045 C7H6F+ 2 109.0448 2.14 + 115.0542 C9H7+ 2 115.0542 -0.15 + 116.0622 C9H8+ 2 116.0621 0.98 + 125.0386 C10H5+ 2 125.0386 -0.09 + 127.0357 C7H5F2+ 2 127.0354 2.2 + 128.0621 C10H8+ 2 128.0621 0 + 133.0449 C9H6F+ 2 133.0448 1.01 + 134.0526 C9H7F+ 2 134.0526 0.1 + 141.0704 C11H9+ 3 141.0699 4.01 + 143.0488 C5H6FN3O+ 2 143.0489 -0.97 + 145.0261 C7H4F3+ 1 145.026 0.72 + 151.0356 C9H5F2+ 2 151.0354 1.44 + 159.0421 C8H6F3+ 2 159.0416 3.06 + 159.0608 C11H8F+ 3 159.0605 1.91 + 164.0432 C10H6F2+ 2 164.0432 -0.27 + 165.0507 C10H7F2+ 2 165.051 -1.73 + 167.0722 C7H8FN4+ 2 167.0728 -3.56 + 173.0205 C8H4F3O+ 2 173.0209 -2.14 + 173.0507 C10H6FN2+ 1 173.051 -1.27 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 56.0496 11668628 73 + 67.0416 5418430.5 33 + 68.0494 159413888 999 + 80.0494 40082144 251 + 82.0651 133768832 838 + 83.0729 25581384 160 + 109.045 7305099 45 + 115.0542 49591464 310 + 116.0622 18336424 114 + 125.0386 18286014 114 + 127.0357 4185294.2 26 + 128.0621 4409165.5 27 + 133.0449 24131822 151 + 134.0526 6832105 42 + 141.0704 6038563 37 + 143.0488 2730034.2 17 + 145.0261 72983856 457 + 151.0356 6196825 38 + 159.0421 5510577 34 + 159.0608 5655229 35 + 164.0432 86615576 542 + 165.0507 20162804 126 + 167.0722 4854415 30 + 173.0205 8846197 55 + 173.0507 33099968 207 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005408.txt b/Eawag/MSBNK-Eawag-EQ10005408.txt new file mode 100644 index 00000000000..c84fff3efff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005408.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Eawag-EQ10005408 +RECORD_TITLE: BI-0054; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100054 +CH$NAME: BI-0054 +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21F3N4O2 +CH$EXACT_MASS: 382.161660572 +CH$SMILES: CC(=O)N1CCC(CC1)C1=C(C=C(C=C1)C(=O)NC1=NCCN1)C(F)(F)F +CH$IUPAC: InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) +CH$LINK: PUBCHEM CID:155550034 +CH$LINK: INCHIKEY UPJRPOWMFLBSKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.790 min +MS$FOCUSED_ION: BASE_PEAK 383.1686 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.1689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-7900000000-34fda462f16dc54d56f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.47 + 54.0339 C3H4N+ 1 54.0338 2.27 + 55.0415 C3H5N+ 1 55.0417 -2.21 + 55.0542 C4H7+ 1 55.0542 -0.53 + 56.0494 C3H6N+ 1 56.0495 -1.56 + 65.0387 C5H5+ 2 65.0386 1.85 + 67.0416 C4H5N+ 1 67.0417 -0.32 + 68.0495 C4H6N+ 1 68.0495 -0.26 + 75.0229 C6H3+ 2 75.0229 0.29 + 82.0651 C5H8N+ 2 82.0651 -0.5 + 83.0292 C5H4F+ 2 83.0292 0.68 + 83.0731 C5H9N+ 2 83.073 1.84 + 99.0229 C8H3+ 2 99.0229 -0.26 + 109.0449 C7H6F+ 2 109.0448 0.6 + 113.0394 CH5F2N3O+ 2 113.0395 -1.03 + 115.0542 C9H7+ 2 115.0542 -0.28 + 116.0621 C9H8+ 2 116.0621 0.65 + 123.0354 C6H4FN2+ 1 123.0353 1.17 + 125.02 C7H3F2+ 2 125.0197 2.4 + 125.0386 C10H5+ 2 125.0386 0.03 + 128.062 C10H8+ 2 128.0621 -0.24 + 133.0448 C9H6F+ 2 133.0448 0.09 + 141.0701 C11H9+ 2 141.0699 1.3 + 145.026 C7H4F3+ 1 145.026 0.51 + 145.0446 C5H5F2N3+ 2 145.0446 -0.21 + 146.053 C10H7F+ 3 146.0526 2.52 + 151.0356 C9H5F2+ 2 151.0354 1.44 + 163.0559 C10H8FO+ 4 163.0554 3.47 + 164.0431 C10H6F2+ 2 164.0432 -0.55 + 173.0507 C10H6FN2+ 1 173.051 -1.45 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 53.0386 3745023 27 + 54.0339 6296832.5 46 + 55.0415 2854852.2 20 + 55.0542 3958361.2 29 + 56.0494 11584235 85 + 65.0387 5912951 43 + 67.0416 16945388 124 + 68.0495 136072288 999 + 75.0229 15099899 110 + 82.0651 113534824 833 + 83.0292 4250072.5 31 + 83.0731 4948328 36 + 99.0229 17240908 126 + 109.0449 8377614 61 + 113.0394 7678617 56 + 115.0542 72367304 531 + 116.0621 5241539.5 38 + 123.0354 7472312.5 54 + 125.02 6619946 48 + 125.0386 39557736 290 + 128.062 8867866 65 + 133.0448 37278716 273 + 141.0701 6606207 48 + 145.026 53293708 391 + 145.0446 10633873 78 + 146.053 14882474 109 + 151.0356 14370072 105 + 163.0559 7848090 57 + 164.0431 79576944 584 + 173.0507 11791301 86 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005409.txt b/Eawag/MSBNK-Eawag-EQ10005409.txt new file mode 100644 index 00000000000..a6ebdc66cd7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005409.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10005409 +RECORD_TITLE: BI-0054; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100054 +CH$NAME: BI-0054 +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21F3N4O2 +CH$EXACT_MASS: 382.161660572 +CH$SMILES: CC(=O)N1CCC(CC1)C1=C(C=C(C=C1)C(=O)NC1=NCCN1)C(F)(F)F +CH$IUPAC: InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) +CH$LINK: PUBCHEM CID:155550034 +CH$LINK: INCHIKEY UPJRPOWMFLBSKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.790 min +MS$FOCUSED_ION: BASE_PEAK 383.1686 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.1689 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-9500000000-75ccf91ec0e6cb1da02c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.18 + 54.0338 C3H4N+ 1 54.0338 0.44 + 55.0541 C4H7+ 1 55.0542 -2.12 + 56.0496 C3H6N+ 1 56.0495 2.32 + 65.0387 C5H5+ 2 65.0386 1.73 + 67.0416 C4H5N+ 1 67.0417 -0.55 + 68.0495 C4H6N+ 1 68.0495 -0.03 + 75.023 C6H3+ 2 75.0229 0.39 + 80.0495 C5H6N+ 2 80.0495 0.16 + 82.0651 C5H8N+ 2 82.0651 -0.23 + 83.0291 C5H4F+ 2 83.0292 -0.7 + 91.0544 C7H7+ 2 91.0542 1.85 + 99.0229 C8H3+ 2 99.0229 -0.49 + 109.0449 C7H6F+ 2 109.0448 1.02 + 113.0395 CH5F2N3O+ 2 113.0395 0.12 + 115.0542 C9H7+ 2 115.0542 -0.61 + 123.0356 C6H4FN2+ 1 123.0353 2.04 + 125.0201 C7H3F2+ 2 125.0197 3.13 + 125.0386 C10H5+ 2 125.0386 0.21 + 128.0623 C10H8+ 2 128.0621 2.15 + 133.0447 C4H5F2N3+ 2 133.0446 0.56 + 145.0259 C7H4F3+ 1 145.026 -0.22 + 146.053 C10H7F+ 3 146.0526 2.62 + 151.0353 C9H5F2+ 2 151.0354 -0.48 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 53.0385 3707525.5 43 + 54.0338 8466585 98 + 55.0541 3805512.2 44 + 56.0496 8986898 104 + 65.0387 8012065.5 92 + 67.0416 25632018 297 + 68.0495 86122040 999 + 75.023 35443120 411 + 80.0495 19489554 226 + 82.0651 65209816 756 + 83.0291 10038517 116 + 91.0544 3850641.8 44 + 99.0229 33676820 390 + 109.0449 9269479 107 + 113.0395 9768244 113 + 115.0542 71262560 826 + 123.0356 7913325.5 91 + 125.0201 10133366 117 + 125.0386 11696418 135 + 128.0623 5115163.5 59 + 133.0447 31576270 366 + 145.0259 10056912 116 + 146.053 7563407 87 + 151.0353 9475786 109 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005451.txt b/Eawag/MSBNK-Eawag-EQ10005451.txt new file mode 100644 index 00000000000..e88d3ebe019 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005451.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10005451 +RECORD_TITLE: BI-0054; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100054 +CH$NAME: BI-0054 +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21F3N4O2 +CH$EXACT_MASS: 382.161660572 +CH$SMILES: CC(=O)N1CCC(CC1)C1=C(C=C(C=C1)C(=O)NC1=NCCN1)C(F)(F)F +CH$IUPAC: InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) +CH$LINK: PUBCHEM CID:155550034 +CH$LINK: INCHIKEY UPJRPOWMFLBSKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.801 min +MS$FOCUSED_ION: BASE_PEAK 381.154 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.1544 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0009000000-2334ba382f966115c807 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 381.1542 C18H20F3N4O2- 1 381.1544 -0.37 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 381.1542 21674642 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005452.txt b/Eawag/MSBNK-Eawag-EQ10005452.txt new file mode 100644 index 00000000000..56ac8274281 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005452.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10005452 +RECORD_TITLE: BI-0054; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100054 +CH$NAME: BI-0054 +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21F3N4O2 +CH$EXACT_MASS: 382.161660572 +CH$SMILES: CC(=O)N1CCC(CC1)C1=C(C=C(C=C1)C(=O)NC1=NCCN1)C(F)(F)F +CH$IUPAC: InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) +CH$LINK: PUBCHEM CID:155550034 +CH$LINK: INCHIKEY UPJRPOWMFLBSKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.801 min +MS$FOCUSED_ION: BASE_PEAK 381.154 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.1544 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0109000000-bc738bdae5913e0a9232 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 110.036 C4H4N3O- 1 110.036 -0.15 + 313.1176 C15H16F3N2O2- 1 313.1169 2.17 + 381.1543 C18H20F3N4O2- 1 381.1544 -0.29 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 110.036 3053537.8 196 + 313.1176 22300.9 1 + 381.1543 15552439 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005453.txt b/Eawag/MSBNK-Eawag-EQ10005453.txt new file mode 100644 index 00000000000..13986f2a079 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005453.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10005453 +RECORD_TITLE: BI-0054; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100054 +CH$NAME: BI-0054 +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21F3N4O2 +CH$EXACT_MASS: 382.161660572 +CH$SMILES: CC(=O)N1CCC(CC1)C1=C(C=C(C=C1)C(=O)NC1=NCCN1)C(F)(F)F +CH$IUPAC: InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) +CH$LINK: PUBCHEM CID:155550034 +CH$LINK: INCHIKEY UPJRPOWMFLBSKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.801 min +MS$FOCUSED_ION: BASE_PEAK 381.154 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.1544 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0902000000-4fdc86127c81841192c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0567 C3H6N3- 1 84.0567 0.29 + 110.036 C4H4N3O- 1 110.036 -0.29 + 270.1115 C14H15F3NO- 2 270.1111 1.5 + 313.1172 C15H16F3N2O2- 2 313.1169 0.71 + 324.1081 C16H15F3N2O2- 1 324.1091 -3.2 + 381.1543 C18H20F3N4O2- 1 381.1544 -0.29 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 84.0567 96182.9 11 + 110.036 8190284.5 999 + 270.1115 351956 42 + 313.1172 49117.5 5 + 324.1081 40426.4 4 + 381.1543 1737446.5 211 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005454.txt b/Eawag/MSBNK-Eawag-EQ10005454.txt new file mode 100644 index 00000000000..59d5f95d795 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005454.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10005454 +RECORD_TITLE: BI-0054; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100054 +CH$NAME: BI-0054 +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21F3N4O2 +CH$EXACT_MASS: 382.161660572 +CH$SMILES: CC(=O)N1CCC(CC1)C1=C(C=C(C=C1)C(=O)NC1=NCCN1)C(F)(F)F +CH$IUPAC: InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) +CH$LINK: PUBCHEM CID:155550034 +CH$LINK: INCHIKEY UPJRPOWMFLBSKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.801 min +MS$FOCUSED_ION: BASE_PEAK 381.154 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.1544 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-2bddeb2829d32fc4c8a8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0568 C3H6N3- 1 84.0567 0.93 + 110.036 C4H4N3O- 1 110.036 -0.29 + 168.0818 C12H10N- 2 168.0819 -0.3 + 270.111 C14H15F3NO- 4 270.1111 -0.42 + 338.1118 C16H15F3N3O2- 1 338.1122 -1.19 + 381.155 C18H20F3N4O2- 1 381.1544 1.64 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 84.0568 36090.5 7 + 110.036 4957211.5 999 + 168.0818 38081.5 7 + 270.111 379736.3 76 + 338.1118 37259.1 7 + 381.155 24899.5 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005455.txt b/Eawag/MSBNK-Eawag-EQ10005455.txt new file mode 100644 index 00000000000..7cec97b66e4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005455.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10005455 +RECORD_TITLE: BI-0054; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100054 +CH$NAME: BI-0054 +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21F3N4O2 +CH$EXACT_MASS: 382.161660572 +CH$SMILES: CC(=O)N1CCC(CC1)C1=C(C=C(C=C1)C(=O)NC1=NCCN1)C(F)(F)F +CH$IUPAC: InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) +CH$LINK: PUBCHEM CID:155550034 +CH$LINK: INCHIKEY UPJRPOWMFLBSKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.801 min +MS$FOCUSED_ION: BASE_PEAK 381.154 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.1544 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-8e1c680aea34718e7143 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0458 C4H6NO- 1 84.0455 3.78 + 110.036 C4H4N3O- 1 110.036 -0.22 + 139.0554 C11H7- 2 139.0553 0.5 + 166.066 C12H8N- 2 166.0662 -1.63 + 210.0929 C14H12NO- 4 210.0924 2.18 + 270.1104 C14H15F3NO- 3 270.1111 -2.56 + 338.1117 C16H15F3N3O2- 1 338.1122 -1.38 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 84.0458 21746.3 10 + 110.036 2171035.8 999 + 139.0554 37359.9 17 + 166.066 38298.1 17 + 210.0929 54711.6 25 + 270.1104 106220.4 48 + 338.1117 28238.8 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005456.txt b/Eawag/MSBNK-Eawag-EQ10005456.txt new file mode 100644 index 00000000000..d137e1d9e5b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005456.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10005456 +RECORD_TITLE: BI-0054; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100054 +CH$NAME: BI-0054 +CH$NAME: 4-(1-acetylpiperidin-4-yl)-N-(4,5-dihydro-1H-imidazol-2-yl)-3-(trifluoromethyl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H21F3N4O2 +CH$EXACT_MASS: 382.161660572 +CH$SMILES: CC(=O)N1CCC(CC1)C1=C(C=C(C=C1)C(=O)NC1=NCCN1)C(F)(F)F +CH$IUPAC: InChI=1S/C18H21F3N4O2/c1-11(26)25-8-4-12(5-9-25)14-3-2-13(10-15(14)18(19,20)21)16(27)24-17-22-6-7-23-17/h2-3,10,12H,4-9H2,1H3,(H2,22,23,24,27) +CH$LINK: PUBCHEM CID:155550034 +CH$LINK: INCHIKEY UPJRPOWMFLBSKZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.801 min +MS$FOCUSED_ION: BASE_PEAK 381.154 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.1544 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-04b41e41034fbdc9399e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.03 C2H4NO- 1 58.0298 1.99 + 84.0456 C4H6NO- 1 84.0455 0.78 + 110.0359 C4H4N3O- 1 110.036 -0.7 + 139.0554 C11H7- 2 139.0553 0.72 + 166.0669 C12H8N- 3 166.0662 4.25 + 168.0825 C12H10N- 4 168.0819 3.52 + 210.0924 C14H12NO- 3 210.0924 -0.36 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 58.03 21178.1 25 + 84.0456 24293.9 28 + 110.0359 837321.8 999 + 139.0554 71397.5 85 + 166.0669 50686 60 + 168.0825 54891 65 + 210.0924 20219.3 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005501.txt b/Eawag/MSBNK-Eawag-EQ10005501.txt new file mode 100644 index 00000000000..d416466dcf2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005501.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10005501 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.065 min +MS$FOCUSED_ION: BASE_PEAK 375.1452 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1452 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0029000000-459c78af325dd98db11b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.06 C8H8NO+ 1 134.06 -0.31 + 224.0819 C13H10N3O+ 1 224.0818 0.1 + 242.0925 C13H12N3O2+ 1 242.0924 0.42 + 256.1079 C14H14N3O2+ 1 256.1081 -0.63 + 332.138 C20H18N3O2+ 1 332.1394 -4.15 + 358.1178 C21H16N3O3+ 1 358.1186 -2.36 + 375.1453 C21H19N4O3+ 1 375.1452 0.24 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 134.06 72671.4 4 + 224.0819 2170517.5 148 + 242.0925 1184354.8 80 + 256.1079 84944.3 5 + 332.138 234491.8 16 + 358.1178 119878.6 8 + 375.1453 14620310 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005502.txt b/Eawag/MSBNK-Eawag-EQ10005502.txt new file mode 100644 index 00000000000..295fea9f886 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005502.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10005502 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.065 min +MS$FOCUSED_ION: BASE_PEAK 375.1452 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1452 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dl-0090000000-a63be2e44168bfbfc7dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.0602 C8H8NO+ 1 134.06 0.83 + 135.044 C8H7O2+ 1 135.0441 -0.15 + 224.0819 C13H10N3O+ 1 224.0818 0.31 + 242.0925 C13H12N3O2+ 1 242.0924 0.42 + 256.1082 C14H14N3O2+ 2 256.1081 0.44 + 332.1395 C20H18N3O2+ 1 332.1394 0.45 + 358.1193 C21H16N3O3+ 1 358.1186 1.9 + 375.1452 C21H19N4O3+ 1 375.1452 0.08 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 134.0602 310002.2 29 + 135.044 513821.8 49 + 224.0819 10351636 999 + 242.0925 5898079.5 569 + 256.1082 475273.4 45 + 332.1395 574113.4 55 + 358.1193 238758.3 23 + 375.1452 478590.1 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005503.txt b/Eawag/MSBNK-Eawag-EQ10005503.txt new file mode 100644 index 00000000000..b63835a0d4d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005503.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10005503 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.065 min +MS$FOCUSED_ION: BASE_PEAK 375.1452 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1452 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dl-0190000000-3a6775b80efbc65c2162 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0492 C7H7O+ 1 107.0491 0.75 + 134.0597 C8H8NO+ 1 134.06 -2.47 + 135.0441 C8H7O2+ 1 135.0441 0.19 + 155.0603 C10H7N2+ 1 155.0604 -0.76 + 197.0944 C12H11N3+ 1 197.0947 -1.59 + 224.0818 C13H10N3O+ 1 224.0818 -0.03 + 242.0925 C13H12N3O2+ 1 242.0924 0.23 + 256.1083 C14H14N3O2+ 2 256.1081 1.16 + 332.1408 C20H18N3O2+ 1 332.1394 4.49 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 107.0492 126661.4 12 + 134.0597 177763.2 17 + 135.0441 944272.5 91 + 155.0603 713292.3 69 + 197.0944 96725.7 9 + 224.0818 10282838 999 + 242.0925 6187756.5 601 + 256.1083 389197.7 37 + 332.1408 133791.8 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005504.txt b/Eawag/MSBNK-Eawag-EQ10005504.txt new file mode 100644 index 00000000000..ee03c5afe12 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005504.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10005504 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.065 min +MS$FOCUSED_ION: BASE_PEAK 375.1452 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1452 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05fu-0690000000-3de978d4949dcc454221 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0491 C7H7O+ 1 107.0491 -0.03 + 134.06 C8H8NO+ 1 134.06 -0.54 + 135.0441 C8H7O2+ 1 135.0441 0.19 + 155.0604 C10H7N2+ 1 155.0604 0.03 + 156.064 C5H8N4O2+ 1 156.0642 -1.07 + 169.0757 C11H9N2+ 1 169.076 -1.85 + 181.0637 C11H7N3+ 1 181.0634 1.56 + 196.0865 C12H10N3+ 1 196.0869 -2.24 + 197.0947 C12H11N3+ 1 197.0947 -0.28 + 224.0819 C13H10N3O+ 1 224.0818 0.37 + 242.0925 C13H12N3O2+ 1 242.0924 0.54 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 107.0491 479117.7 70 + 134.06 91221.1 13 + 135.0441 698954.2 103 + 155.0604 6152239.5 910 + 156.064 97271.6 14 + 169.0757 72735.3 10 + 181.0637 50324.8 7 + 196.0865 45095.5 6 + 197.0947 88684 13 + 224.0819 6746782.5 999 + 242.0925 4218076 624 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005505.txt b/Eawag/MSBNK-Eawag-EQ10005505.txt new file mode 100644 index 00000000000..1484e5696ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005505.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10005505 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.065 min +MS$FOCUSED_ION: BASE_PEAK 375.1452 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1452 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0910000000-7d9e165a3f900caa1248 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0386 C7H5+ 1 89.0386 0.7 + 107.0492 C7H7O+ 1 107.0491 0.33 + 128.0496 C9H6N+ 1 128.0495 0.98 + 134.0596 C8H8NO+ 1 134.06 -3.39 + 135.0439 C8H7O2+ 1 135.0441 -0.94 + 142.0648 C10H8N+ 1 142.0651 -2.43 + 154.0654 C11H8N+ 1 154.0651 1.48 + 155.0604 C10H7N2+ 1 155.0604 -0.07 + 156.0635 C5H8N4O2+ 1 156.0642 -4.59 + 166.053 C11H6N2+ 1 166.0525 2.84 + 168.0687 C11H8N2+ 1 168.0682 2.93 + 169.0758 C11H9N2+ 1 169.076 -1.04 + 181.0632 C11H7N3+ 1 181.0634 -1.55 + 196.0874 C12H10N3+ 2 196.0869 2.2 + 197.095 C12H11N3+ 1 197.0947 1.35 + 224.082 C13H10N3O+ 1 224.0818 0.51 + 242.0925 C13H12N3O2+ 1 242.0924 0.23 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 89.0386 39452 3 + 107.0492 814801.4 65 + 128.0496 112158.4 8 + 134.0596 31457.1 2 + 135.0439 341064.4 27 + 142.0648 42406 3 + 154.0654 70924.2 5 + 155.0604 12500670 999 + 156.0635 181464.7 14 + 166.053 47403.4 3 + 168.0687 48728.4 3 + 169.0758 101092.6 8 + 181.0632 151738.2 12 + 196.0874 66807.2 5 + 197.095 27056.5 2 + 224.082 1995350.1 159 + 242.0925 1121805.2 89 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005506.txt b/Eawag/MSBNK-Eawag-EQ10005506.txt new file mode 100644 index 00000000000..19b66434146 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005506.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ10005506 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.065 min +MS$FOCUSED_ION: BASE_PEAK 375.1452 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1452 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-b780461713983546879e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0387 C6H5+ 1 77.0386 2.17 + 79.0542 C6H7+ 1 79.0542 0.18 + 89.0385 C7H5+ 1 89.0386 -1.19 + 91.0542 C7H7+ 1 91.0542 -0.08 + 95.0489 C6H7O+ 1 95.0491 -2.23 + 101.0389 C8H5+ 1 101.0386 2.96 + 107.0492 C7H7O+ 1 107.0491 0.26 + 128.0495 C9H6N+ 1 128.0495 0.26 + 135.044 C8H7O2+ 1 135.0441 -0.71 + 140.0489 C10H6N+ 1 140.0495 -4.13 + 142.0651 C10H8N+ 1 142.0651 -0.39 + 144.0553 C8H6N3+ 1 144.0556 -2.44 + 146.0606 C9H8NO+ 1 146.06 3.7 + 153.0445 C10H5N2+ 1 153.0447 -1.49 + 154.0524 C10H6N2+ 1 154.0525 -0.88 + 154.0653 C11H8N+ 1 154.0651 1.28 + 155.0604 C10H7N2+ 1 155.0604 -0.07 + 156.0642 C5H8N4O2+ 1 156.0642 0.01 + 166.0531 C11H6N2+ 1 166.0525 3.39 + 168.0679 C11H8N2+ 1 168.0682 -1.61 + 169.0759 C11H9N2+ 1 169.076 -0.86 + 180.0556 C11H6N3+ 1 180.0556 -0.14 + 181.0637 C11H7N3+ 1 181.0634 1.48 + 196.0871 C12H10N3+ 1 196.0869 0.95 + 224.0821 C13H10N3O+ 2 224.0818 1.19 + 242.0926 C13H12N3O2+ 2 242.0924 0.8 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 77.0387 74567.6 5 + 79.0542 76664.1 6 + 89.0385 51366.4 4 + 91.0542 47061.3 3 + 95.0489 108455 8 + 101.0389 43126.7 3 + 107.0492 888487.6 70 + 128.0495 864482.7 68 + 135.044 119520 9 + 140.0489 47488 3 + 142.0651 46497.8 3 + 144.0553 44574.6 3 + 146.0606 114297.7 9 + 153.0445 58278.5 4 + 154.0524 63220 5 + 154.0653 95508.5 7 + 155.0604 12627797 999 + 156.0642 169263.8 13 + 166.0531 122989 9 + 168.0679 81063.5 6 + 169.0759 52581.8 4 + 180.0556 35363.5 2 + 181.0637 220313.2 17 + 196.0871 29720.1 2 + 224.0821 317438.5 25 + 242.0926 172095.4 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005507.txt b/Eawag/MSBNK-Eawag-EQ10005507.txt new file mode 100644 index 00000000000..c818b369e64 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005507.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ10005507 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.065 min +MS$FOCUSED_ION: BASE_PEAK 375.1452 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1452 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a6r-2900000000-e88f671e0a220d30cedf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.43 + 53.0386 C4H5+ 1 53.0386 0.33 + 75.023 C6H3+ 1 75.0229 0.49 + 77.0385 C6H5+ 1 77.0386 -0.61 + 78.0339 C5H4N+ 1 78.0338 0.37 + 79.0541 C6H7+ 1 79.0542 -0.98 + 89.0384 C7H5+ 1 89.0386 -1.87 + 91.0544 C7H7+ 1 91.0542 1.43 + 95.0491 C6H7O+ 1 95.0491 -0.14 + 96.0443 C5H6NO+ 1 96.0444 -0.73 + 101.0385 C8H5+ 1 101.0386 -0.67 + 105.0447 C6H5N2+ 1 105.0447 -0.38 + 107.0491 C7H7O+ 1 107.0491 -0.03 + 115.0542 C9H7+ 1 115.0542 0.12 + 116.0496 C8H6N+ 1 116.0495 1.2 + 119.049 C8H7O+ 1 119.0491 -1.37 + 120.0442 C7H6NO+ 1 120.0444 -1.38 + 127.0416 C9H5N+ 1 127.0417 -0.29 + 128.0495 C9H6N+ 1 128.0495 0.02 + 129.0446 C8H5N2+ 1 129.0447 -1.25 + 130.0402 C7H4N3+ 1 130.04 1.61 + 134.06 C8H8NO+ 1 134.06 -0.43 + 140.0494 C10H6N+ 1 140.0495 -0.21 + 142.0525 C9H6N2+ 1 142.0525 -0.7 + 144.0557 C8H6N3+ 1 144.0556 0.63 + 146.0601 C9H8NO+ 1 146.06 0.67 + 153.0445 C10H5N2+ 1 153.0447 -1.79 + 154.0525 C10H6N2+ 1 154.0525 -0.28 + 154.0657 C11H8N+ 1 154.0651 3.96 + 155.0604 C10H7N2+ 1 155.0604 0.03 + 156.0644 C5H8N4O2+ 1 156.0642 1.57 + 166.0525 C11H6N2+ 1 166.0525 -0.1 + 171.0559 C10H7N2O+ 1 171.0553 3.34 + 180.0561 C11H6N3+ 2 180.0556 2.66 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 51.0229 172405.3 32 + 53.0386 177319.5 33 + 75.023 251906.9 48 + 77.0385 594674.9 113 + 78.0339 164634.9 31 + 79.0541 94532.2 18 + 89.0384 173494 33 + 91.0544 328972.8 62 + 95.0491 714687.1 136 + 96.0443 283298.4 54 + 101.0385 667841.6 127 + 105.0447 227384.3 43 + 107.0491 526872.4 100 + 115.0542 70631.3 13 + 116.0496 111146.4 21 + 119.049 502296 95 + 120.0442 39846.3 7 + 127.0416 99041.2 18 + 128.0495 2583411 492 + 129.0446 860165.7 164 + 130.0402 55533.4 10 + 134.06 98633.4 18 + 140.0494 76595.9 14 + 142.0525 50595.2 9 + 144.0557 101981.8 19 + 146.0601 247810.1 47 + 153.0445 229115.9 43 + 154.0525 130102.1 24 + 154.0657 51002.8 9 + 155.0604 5238084 999 + 156.0644 66294.3 12 + 166.0525 149560.7 28 + 171.0559 89790.3 17 + 180.0561 79945.9 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005508.txt b/Eawag/MSBNK-Eawag-EQ10005508.txt new file mode 100644 index 00000000000..7adc97f1585 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005508.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ10005508 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.065 min +MS$FOCUSED_ION: BASE_PEAK 375.1452 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1452 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-8900000000-100b3b61a8a35af794c4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 2.5 + 51.0229 C4H3+ 1 51.0229 0.28 + 53.0386 C4H5+ 1 53.0386 -0.39 + 55.0179 C3H3O+ 1 55.0178 0.88 + 63.0228 C5H3+ 1 63.0229 -1.62 + 65.0387 C5H5+ 1 65.0386 1.14 + 74.0154 C6H2+ 1 74.0151 3.63 + 75.0229 C6H3+ 1 75.0229 0.08 + 76.0181 C5H2N+ 1 76.0182 -0.43 + 77.0386 C6H5+ 1 77.0386 -0.11 + 78.0338 C5H4N+ 1 78.0338 0.27 + 79.0542 C6H7+ 1 79.0542 -0.79 + 89.0386 C7H5+ 1 89.0386 -0.24 + 91.0543 C7H7+ 1 91.0542 0.42 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 96.0445 C5H6NO+ 1 96.0444 1.25 + 101.0386 C8H5+ 1 101.0386 -0.14 + 102.0339 C7H4N+ 1 102.0338 1.1 + 105.0446 C6H5N2+ 1 105.0447 -0.74 + 107.0491 C7H7O+ 1 107.0491 -0.6 + 115.0421 C8H5N+ 1 115.0417 3.85 + 115.0545 C9H7+ 1 115.0542 2.3 + 116.05 C8H6N+ 1 116.0495 4.36 + 119.0492 C8H7O+ 1 119.0491 0.36 + 120.0443 C7H6NO+ 1 120.0444 -1 + 127.0418 C9H5N+ 1 127.0417 1.27 + 128.0495 C9H6N+ 1 128.0495 0.02 + 129.0447 C8H5N2+ 1 129.0447 -0.06 + 130.0398 C7H4N3+ 1 130.04 -0.97 + 140.0492 C10H6N+ 1 140.0495 -1.73 + 146.0602 C9H8NO+ 1 146.06 1.09 + 153.0447 C10H5N2+ 1 153.0447 -0.4 + 154.0395 C9H4N3+ 1 154.04 -3.23 + 154.0532 C10H6N2+ 1 154.0525 4.18 + 155.0605 C10H7N2+ 1 155.0604 1.01 + 166.0527 C11H6N2+ 1 166.0525 1.19 + 171.0549 C10H7N2O+ 1 171.0553 -2.11 + 180.0557 C11H6N3+ 1 180.0556 0.63 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 50.0152 78384 56 + 51.0229 728712.7 525 + 53.0386 296951.5 214 + 55.0179 69822.7 50 + 63.0228 132718.4 95 + 65.0387 44256.5 31 + 74.0154 30788.8 22 + 75.0229 1385958.2 999 + 76.0181 44804 32 + 77.0386 1101807.9 794 + 78.0338 447165.1 322 + 79.0542 38836.4 27 + 89.0386 460545.9 331 + 91.0543 285246.8 205 + 95.0491 1182209.5 852 + 96.0445 414446.2 298 + 101.0386 1019147.1 734 + 102.0339 223863.3 161 + 105.0446 379726.1 273 + 107.0491 170951.5 123 + 115.0421 33045.1 23 + 115.0545 69634.4 50 + 116.05 123701.4 89 + 119.0492 512375.7 369 + 120.0443 99189.1 71 + 127.0418 310286.5 223 + 128.0495 1240843.5 894 + 129.0447 947431 682 + 130.0398 207396.1 149 + 140.0492 109270.9 78 + 146.0602 89679.8 64 + 153.0447 134042.6 96 + 154.0395 53940.6 38 + 154.0532 47291.2 34 + 155.0605 874062.8 630 + 166.0527 70059 50 + 171.0549 43488.5 31 + 180.0557 39776.1 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005509.txt b/Eawag/MSBNK-Eawag-EQ10005509.txt new file mode 100644 index 00000000000..d21a33ece2b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005509.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Eawag-EQ10005509 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.065 min +MS$FOCUSED_ION: BASE_PEAK 375.1452 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1452 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9200000000-27bba410ad4f63c3e382 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.14 + 51.0229 C4H3+ 1 51.0229 0.2 + 53.0386 C4H5+ 1 53.0386 -0.39 + 55.0179 C3H3O+ 1 55.0178 0.18 + 63.023 C5H3+ 1 63.0229 0.74 + 65.0386 C5H5+ 1 65.0386 0.32 + 74.0151 C6H2+ 1 74.0151 0.23 + 75.0229 C6H3+ 1 75.0229 0.08 + 76.0181 C5H2N+ 1 76.0182 -0.63 + 77.0386 C6H5+ 1 77.0386 -0.11 + 78.0338 C5H4N+ 1 78.0338 -0.02 + 89.0386 C7H5+ 1 89.0386 0.7 + 91.0543 C7H7+ 1 91.0542 1.26 + 95.0492 C6H7O+ 1 95.0491 0.34 + 96.0446 C5H6NO+ 1 96.0444 1.73 + 101.0386 C8H5+ 1 101.0386 0.62 + 102.0337 C7H4N+ 1 102.0338 -1.44 + 105.0446 C6H5N2+ 1 105.0447 -1.61 + 107.0495 C7H7O+ 1 107.0491 3.46 + 115.0419 C8H5N+ 1 115.0417 2.53 + 115.0538 C9H7+ 1 115.0542 -3.93 + 119.049 C8H7O+ 1 119.0491 -1.43 + 120.0444 C7H6NO+ 1 120.0444 0.4 + 127.0416 C9H5N+ 1 127.0417 -0.29 + 128.0498 C9H6N+ 1 128.0495 2.41 + 129.0447 C8H5N2+ 1 129.0447 -0.42 + 130.0396 C7H4N3+ 1 130.04 -2.96 + 140.0495 C10H6N+ 1 140.0495 0.23 + 153.0444 C10H5N2+ 1 153.0447 -1.99 + 154.0396 C9H4N3+ 1 154.04 -2.74 + 155.0605 C10H7N2+ 1 155.0604 0.72 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 50.0151 394961.2 151 + 51.0229 1517642.2 580 + 53.0386 236984.6 90 + 55.0179 66490 25 + 63.023 471973.2 180 + 65.0386 87288.7 33 + 74.0151 209899.8 80 + 75.0229 2610817.8 999 + 76.0181 181756.4 69 + 77.0386 710030.4 271 + 78.0338 416734.3 159 + 89.0386 552639.6 211 + 91.0543 109445.1 41 + 95.0492 837830.4 320 + 96.0446 271836.5 104 + 101.0386 266835.5 102 + 102.0337 233949.6 89 + 105.0446 269306.9 103 + 107.0495 40668.3 15 + 115.0419 42195.2 16 + 115.0538 47463.7 18 + 119.049 290460.7 111 + 120.0444 105961 40 + 127.0416 221603.1 84 + 128.0498 306138.9 117 + 129.0447 443149.2 169 + 130.0396 142642.6 54 + 140.0495 50611.8 19 + 153.0444 81062.2 31 + 154.0396 35862.5 13 + 155.0605 93407.1 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005551.txt b/Eawag/MSBNK-Eawag-EQ10005551.txt new file mode 100644 index 00000000000..780dfc14e00 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005551.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10005551 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.077 min +MS$FOCUSED_ION: BASE_PEAK 373.1306 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.1306 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0009000000-c76bfb6d71b2e6768e60 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 196.0876 C12H10N3- 1 196.088 -2.22 + 329.1417 C20H17N4O- 1 329.1408 2.81 + 373.1307 C21H17N4O3- 1 373.1306 0.25 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 196.0876 15533.4 1 + 329.1417 68316.8 6 + 373.1307 11036681 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005552.txt b/Eawag/MSBNK-Eawag-EQ10005552.txt new file mode 100644 index 00000000000..6747c21c5db --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005552.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10005552 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.077 min +MS$FOCUSED_ION: BASE_PEAK 373.1306 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.1306 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00fr-0209000000-cea84371c189dec7c2dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0552 C7H7- 1 91.0553 -1.53 + 104.0507 C7H6N- 1 104.0506 1.16 + 132.0455 C8H6NO- 1 132.0455 -0.24 + 141.046 C9H5N2- 1 141.0458 1.21 + 155.0614 C10H7N2- 1 155.0615 -0.4 + 167.0617 C11H7N2- 1 167.0615 1.25 + 169.077 C11H9N2- 1 169.0771 -0.88 + 194.0723 C12H8N3- 1 194.0724 -0.15 + 196.088 C12H10N3- 1 196.088 -0.2 + 312.1134 C20H14N3O- 1 312.1142 -2.76 + 327.1252 C20H15N4O- 1 327.1251 0.29 + 329.1409 C20H17N4O- 1 329.1408 0.31 + 373.1306 C21H17N4O3- 1 373.1306 0.01 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 91.0552 37473.1 9 + 104.0507 17930.2 4 + 132.0455 18935.7 4 + 141.046 13901.8 3 + 155.0614 20053.6 5 + 167.0617 23540.5 6 + 169.077 76992.5 19 + 194.0723 431805.1 110 + 196.088 1517302.6 389 + 312.1134 31086.3 7 + 327.1252 644722.2 165 + 329.1409 2512411 645 + 373.1306 3890938.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005553.txt b/Eawag/MSBNK-Eawag-EQ10005553.txt new file mode 100644 index 00000000000..6b8da883c28 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005553.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10005553 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.077 min +MS$FOCUSED_ION: BASE_PEAK 373.1306 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.1306 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004m-0903000000-b353040fe78ecd55059d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0303 C4H3N2- 1 79.0302 1.19 + 91.0556 C7H7- 1 91.0553 2.58 + 104.0506 C7H6N- 1 104.0506 0.72 + 116.0506 C8H6N- 1 116.0506 -0.03 + 132.0459 C8H6NO- 1 132.0455 3.45 + 141.0458 C9H5N2- 1 141.0458 -0.42 + 154.0535 C10H6N2- 1 154.0536 -0.82 + 155.0613 C10H7N2- 1 155.0615 -0.9 + 166.0412 C10H4N3- 1 166.0411 0.88 + 167.0616 C11H7N2- 1 167.0615 0.52 + 169.0769 C11H9N2- 1 169.0771 -1.52 + 181.0643 C11H7N3- 1 181.0645 -1.38 + 194.0724 C12H8N3- 1 194.0724 -0.07 + 196.088 C12H10N3- 1 196.088 -0.35 + 312.1149 C20H14N3O- 1 312.1142 2.03 + 327.1254 C20H15N4O- 1 327.1251 0.75 + 329.1408 C20H17N4O- 1 329.1408 -0.06 + 373.1317 C21H17N4O3- 1 373.1306 2.79 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 79.0303 35834 27 + 91.0556 22771.7 17 + 104.0506 21563.6 16 + 116.0506 249735.4 194 + 132.0459 19172.3 14 + 141.0458 292919.3 228 + 154.0535 35307.3 27 + 155.0613 525648.9 409 + 166.0412 45701 35 + 167.0616 110763.6 86 + 169.0769 216181 168 + 181.0643 207382.3 161 + 194.0724 672489.9 523 + 196.088 1276270.2 994 + 312.1149 31133.1 24 + 327.1254 129678.9 101 + 329.1408 1282635 999 + 373.1317 77513.8 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005554.txt b/Eawag/MSBNK-Eawag-EQ10005554.txt new file mode 100644 index 00000000000..67756b773ce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005554.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10005554 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.077 min +MS$FOCUSED_ION: BASE_PEAK 373.1306 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.1306 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05mo-0900000000-944e459f88fa02d93b7b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0147 C3HN2- 1 65.0145 3.18 + 79.0303 C4H3N2- 1 79.0302 1.87 + 115.043 C8H5N- 1 115.0427 2.23 + 116.0506 C8H6N- 1 116.0506 -0.16 + 140.0505 C10H6N- 1 140.0506 -0.23 + 141.0458 C9H5N2- 1 141.0458 -0.31 + 153.0591 C11H7N- 1 153.0584 4.41 + 154.0533 C10H6N2- 1 154.0536 -2.11 + 155.0614 C10H7N2- 1 155.0615 -0.5 + 166.0409 C10H4N3- 1 166.0411 -0.77 + 167.0613 C11H7N2- 1 167.0615 -0.94 + 169.0772 C11H9N2- 1 169.0771 0.2 + 180.0696 C12H8N2- 1 180.0693 1.89 + 181.0643 C11H7N3- 1 181.0645 -1.13 + 194.0724 C12H8N3- 1 194.0724 0.16 + 196.088 C12H10N3- 1 196.088 -0.28 + 221.0839 C13H9N4- 2 221.0833 3.01 + 327.1258 C20H15N4O- 1 327.1251 2.06 + 329.1403 C20H17N4O- 1 329.1408 -1.45 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 65.0147 32980.5 32 + 79.0303 31430.6 31 + 115.043 12549.4 12 + 116.0506 436103.6 431 + 140.0505 21828.4 21 + 141.0458 1009117.7 999 + 153.0591 33112.9 32 + 154.0533 78139.1 77 + 155.0614 702162.5 695 + 166.0409 158084 156 + 167.0613 132447.5 131 + 169.0772 101539.7 100 + 180.0696 34337.6 33 + 181.0643 365235.3 361 + 194.0724 352694.8 349 + 196.088 414763.5 410 + 221.0839 36464.2 36 + 327.1258 14984.9 14 + 329.1403 74060.9 73 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005555.txt b/Eawag/MSBNK-Eawag-EQ10005555.txt new file mode 100644 index 00000000000..b5f242dc108 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005555.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10005555 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.077 min +MS$FOCUSED_ION: BASE_PEAK 373.1306 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.1306 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0900000000-35cbd0a3184f5522923d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0145 C3HN2- 1 65.0145 -0.81 + 115.0425 C8H5N- 1 115.0427 -2.55 + 116.0505 C8H6N- 1 116.0506 -0.49 + 140.0507 C10H6N- 1 140.0506 0.86 + 141.0458 C9H5N2- 1 141.0458 -0.2 + 153.0586 C11H7N- 1 153.0584 1.42 + 154.0535 C10H6N2- 1 154.0536 -0.92 + 155.0614 C10H7N2- 1 155.0615 -0.5 + 166.041 C10H4N3- 1 166.0411 -0.22 + 167.0615 C11H7N2- 1 167.0615 0.34 + 169.0767 C11H9N2- 1 169.0771 -2.33 + 181.0644 C11H7N3- 1 181.0645 -0.79 + 194.0724 C12H8N3- 1 194.0724 0.4 + 196.0876 C12H10N3- 1 196.088 -1.99 + 206.0602 C12H6N4- 2 206.0598 2.03 + 221.0839 C13H9N4- 2 221.0833 2.94 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 65.0145 25403.9 16 + 115.0425 35271.3 23 + 116.0505 408260.3 267 + 140.0507 33781.2 22 + 141.0458 1524563 999 + 153.0586 39369.8 25 + 154.0535 128455.3 84 + 155.0614 292280.8 191 + 166.041 190021.1 124 + 167.0615 134915 88 + 169.0767 35541.3 23 + 181.0644 284740 186 + 194.0724 211976.4 138 + 196.0876 80672.1 52 + 206.0602 19220.4 12 + 221.0839 48374.6 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005556.txt b/Eawag/MSBNK-Eawag-EQ10005556.txt new file mode 100644 index 00000000000..a1132e5bc7f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005556.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10005556 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.077 min +MS$FOCUSED_ION: BASE_PEAK 373.1306 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.1306 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0900000000-2a0386658de2fb8d848b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0144 C3HN2- 1 65.0145 -1.28 + 114.0353 C8H4N- 1 114.0349 3.45 + 115.0424 C8H5N- 1 115.0427 -3.01 + 116.0505 C8H6N- 1 116.0506 -0.23 + 140.0509 C10H6N- 1 140.0506 2.6 + 141.0457 C9H5N2- 1 141.0458 -0.53 + 153.0585 C11H7N- 1 153.0584 0.43 + 154.0534 C10H6N2- 1 154.0536 -1.52 + 155.0617 C10H7N2- 1 155.0615 1.66 + 165.0463 C11H5N2- 1 165.0458 3.07 + 166.041 C10H4N3- 1 166.0411 -0.31 + 166.067 C12H8N- 1 166.0662 4.52 + 167.0613 C11H7N2- 1 167.0615 -1.03 + 181.0644 C11H7N3- 1 181.0645 -0.88 + 194.0722 C12H8N3- 1 194.0724 -0.94 + 206.0597 C12H6N4- 1 206.0598 -0.57 + 221.0833 C13H9N4- 1 221.0833 0.12 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 65.0144 27374.2 15 + 114.0353 16249.4 9 + 115.0424 62363.1 35 + 116.0505 414414.7 237 + 140.0509 31926.1 18 + 141.0457 1740994.1 999 + 153.0585 37120.3 21 + 154.0534 127546.6 73 + 155.0617 95374 54 + 165.0463 18921.2 10 + 166.041 215462 123 + 166.067 13595.9 7 + 167.0613 126836.8 72 + 181.0644 186700.5 107 + 194.0722 102086.4 58 + 206.0597 35933.3 20 + 221.0833 46317.7 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005557.txt b/Eawag/MSBNK-Eawag-EQ10005557.txt new file mode 100644 index 00000000000..c0bd12cd9a4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005557.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10005557 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.077 min +MS$FOCUSED_ION: BASE_PEAK 373.1306 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.1306 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0900000000-52f399e46b3a3be9d191 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0146 C3HN2- 1 65.0145 0.95 + 114.035 C8H4N- 1 114.0349 0.24 + 116.0507 C8H6N- 1 116.0506 0.76 + 139.0302 C9H3N2- 1 139.0302 0.54 + 140.0508 C10H6N- 1 140.0506 1.51 + 141.0458 C9H5N2- 1 141.0458 -0.31 + 154.0539 C10H6N2- 1 154.0536 1.75 + 165.0457 C11H5N2- 1 165.0458 -0.82 + 166.0409 C10H4N3- 1 166.0411 -0.86 + 167.0611 C11H7N2- 1 167.0615 -2.13 + 181.065 C11H7N3- 2 181.0645 2.75 + 206.0601 C12H6N4- 2 206.0598 1.66 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 65.0146 56464.4 50 + 114.035 38754.9 34 + 116.0507 177674.3 158 + 139.0302 29727.7 26 + 140.0508 28549.2 25 + 141.0458 1118680.9 999 + 154.0539 42456.7 37 + 165.0457 17148.1 15 + 166.0409 95334 85 + 167.0611 63571.4 56 + 181.065 21452.8 19 + 206.0601 28179.5 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005558.txt b/Eawag/MSBNK-Eawag-EQ10005558.txt new file mode 100644 index 00000000000..9e96527169f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005558.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10005558 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.077 min +MS$FOCUSED_ION: BASE_PEAK 373.1306 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.1306 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0900000000-891f46ec4ac182be5dc4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0143 C3HN2- 1 65.0145 -2.81 + 114.0347 C8H4N- 1 114.0349 -1.63 + 115.0307 C7H3N2- 1 115.0302 4.18 + 115.0429 C8H5N- 1 115.0427 0.9 + 116.0507 C8H6N- 1 116.0506 0.89 + 139.0306 C9H3N2- 1 139.0302 2.85 + 140.0511 C10H6N- 1 140.0506 3.69 + 141.0458 C9H5N2- 1 141.0458 -0.42 + 165.0464 C11H5N2- 1 165.0458 3.35 + 166.0407 C10H4N3- 1 166.0411 -2.15 + 167.0613 C11H7N2- 1 167.0615 -1.31 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 65.0143 57343.2 118 + 114.0347 67313.1 139 + 115.0307 16488.6 34 + 115.0429 19339.5 40 + 116.0507 65936.1 136 + 139.0306 32367.8 66 + 140.0511 27411.3 56 + 141.0458 482918.6 999 + 165.0464 16669.3 34 + 166.0407 28673.2 59 + 167.0613 11597.5 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005559.txt b/Eawag/MSBNK-Eawag-EQ10005559.txt new file mode 100644 index 00000000000..c99372519cf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005559.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10005559 +RECORD_TITLE: BI-4395; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100055 +CH$NAME: BI-4395 +CH$NAME: 4-[[[5-(1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H18N4O3 +CH$EXACT_MASS: 374.137890436 +CH$SMILES: CN1N=C(C=C1C1=CC=C2NC=CC2=C1)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C21H18N4O3/c1-25-19(16-6-7-17-15(10-16)8-9-22-17)11-18(24-25)20(26)23-12-13-2-4-14(5-3-13)21(27)28/h2-11,22H,12H2,1H3,(H,23,26)(H,27,28) +CH$LINK: PUBCHEM CID:56850410 +CH$LINK: INCHIKEY FOIUQQUDMFDDDC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.077 min +MS$FOCUSED_ION: BASE_PEAK 373.1306 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.1306 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0296-4900000000-beb624c4003061f0052c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0069 C3N2- 1 64.0067 3.78 + 64.0194 C4H2N- 1 64.0193 1.7 + 65.0145 C3HN2- 1 65.0145 0.24 + 114.0352 C8H4N- 1 114.0349 2.11 + 115.0302 C7H3N2- 1 115.0302 0.53 + 139.0307 C9H3N2- 1 139.0302 3.84 + 141.0458 C9H5N2- 1 141.0458 -0.31 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 64.0069 11931.8 115 + 64.0194 11259.4 108 + 65.0145 60462.8 584 + 114.0352 47355.2 457 + 115.0302 13117.1 126 + 139.0307 21735.4 209 + 141.0458 103411.6 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005601.txt b/Eawag/MSBNK-Eawag-EQ10005601.txt new file mode 100644 index 00000000000..4322ad59e13 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005601.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10005601 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.544 min +MS$FOCUSED_ION: BASE_PEAK 448.1951 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-d1db86b7875cc6125919 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 403.1378 C20H18F3N4O2+ 1 403.1376 0.35 + 430.1833 C22H23F3N5O+ 1 430.1849 -3.68 + 448.1956 C22H25F3N5O2+ 1 448.1955 0.3 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 403.1378 1994177.4 1 + 430.1833 10447039 9 + 448.1956 1133352448 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005602.txt b/Eawag/MSBNK-Eawag-EQ10005602.txt new file mode 100644 index 00000000000..9399253d8cd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005602.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10005602 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.544 min +MS$FOCUSED_ION: BASE_PEAK 448.1951 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000b-0002900000-3aac0231201513558f71 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.065 C3H8N+ 1 58.0651 -1.83 + 70.0648 C4H8N+ 1 70.0651 -4.27 + 86.0963 FH11N4+ 2 86.0962 0.94 + 98.0963 C6H12N+ 2 98.0964 -1.32 + 359.1109 C18H14F3N4O+ 2 359.1114 -1.35 + 363.106 C17H14F3N4O2+ 3 363.1063 -0.93 + 367.1164 C20H14F3N4+ 2 367.1165 -0.19 + 385.1272 C20H16F3N4O+ 2 385.1271 0.34 + 402.1542 C20H19F3N5O+ 2 402.1536 1.43 + 403.1378 C20H18F3N4O2+ 1 403.1376 0.35 + 420.1639 C20H21F3N5O2+ 1 420.1642 -0.57 + 430.1852 C22H23F3N5O+ 1 430.1849 0.64 + 448.1958 C22H25F3N5O2+ 1 448.1955 0.71 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 58.065 7057899 17 + 70.0648 2691279.2 6 + 86.0963 6325490 15 + 98.0963 7229714.5 18 + 359.1109 2934796 7 + 363.106 3079312.2 7 + 367.1164 3293785.8 8 + 385.1272 247056848 623 + 402.1542 37921304 95 + 403.1378 100501088 253 + 420.1639 48841004 123 + 430.1852 187201376 472 + 448.1958 395808128 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005603.txt b/Eawag/MSBNK-Eawag-EQ10005603.txt new file mode 100644 index 00000000000..fd613f1808d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005603.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10005603 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.544 min +MS$FOCUSED_ION: BASE_PEAK 448.1951 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-1009100000-ecaa67668e17b1049347 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 0.47 + 70.0651 C4H8N+ 1 70.0651 -0.57 + 84.0807 C5H10N+ 2 84.0808 -0.77 + 86.0963 FH11N4+ 2 86.0962 0.41 + 98.0965 C6H12N+ 2 98.0964 0.63 + 317.0839 C18H10FN4O+ 3 317.0833 1.79 + 337.0861 C21H11N3O2+ 1 337.0846 4.52 + 340.1066 C19H13F3N3+ 3 340.1056 2.77 + 341.1134 C19H14F3N3+ 2 341.1134 -0.04 + 343.1165 C18H14F3N4+ 2 343.1165 0.08 + 345.095 C20H11F2N4+ 3 345.0946 1.14 + 359.1113 C18H14F3N4O+ 3 359.1114 -0.33 + 363.1062 C17H14F3N4O2+ 3 363.1063 -0.26 + 365.1212 C20H15F2N4O+ 3 365.1208 0.97 + 367.1162 C20H14F3N4+ 2 367.1165 -0.85 + 368.1013 C22H15F3O2+ 2 368.1019 -1.53 + 385.1272 C20H16F3N4O+ 2 385.1271 0.26 + 402.1533 C20H19F3N5O+ 2 402.1536 -0.77 + 403.1385 C20H18F3N4O2+ 1 403.1376 2.09 + 420.164 C20H21F3N5O2+ 1 420.1642 -0.49 + 430.185 C22H23F3N5O+ 1 430.1849 0.08 + 448.1935 C22H25F3N5O2+ 1 448.1955 -4.33 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 58.0652 18418596 52 + 70.0651 26303758 75 + 84.0807 2658532 7 + 86.0963 7482118.5 21 + 98.0965 13176491 37 + 317.0839 3621437 10 + 337.0861 14372084 41 + 340.1066 14735639 42 + 341.1134 25228382 72 + 343.1165 18042360 51 + 345.095 47136848 135 + 359.1113 36464796 104 + 363.1062 2083240.2 5 + 365.1212 19303414 55 + 367.1162 21042052 60 + 368.1013 12003440 34 + 385.1272 348161472 999 + 402.1533 34868480 100 + 403.1385 27034552 77 + 420.164 17560210 50 + 430.185 14503466 41 + 448.1935 8813147 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005604.txt b/Eawag/MSBNK-Eawag-EQ10005604.txt new file mode 100644 index 00000000000..b8ebbb3df43 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005604.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10005604 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.544 min +MS$FOCUSED_ION: BASE_PEAK 448.1951 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05bo-2009000000-95db05fb57b595e6f908 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.85 + 70.0651 C4H8N+ 1 70.0651 -0.79 + 71.0727 C4H9N+ 1 71.073 -3.83 + 84.081 C5H10N+ 1 84.0808 2.86 + 98.0964 C6H12N+ 2 98.0964 -0.07 + 277.0879 C16H10FN4+ 2 277.0884 -1.99 + 295.0786 C16H9F2N4+ 2 295.079 -1.23 + 306.084 C18H10F2N3+ 3 306.0837 0.87 + 321.0939 C18H11F2N4+ 1 321.0946 -2.38 + 322.1023 C18H12F2N4+ 3 322.1025 -0.6 + 326.0913 C20H13F3O+ 3 326.0913 0.11 + 327.1032 C20H12FN4+ 1 327.1041 -2.48 + 328.0884 C20H11FN3O+ 3 328.0881 1.14 + 330.0916 C19H11FN4O+ 4 330.0911 1.54 + 340.1056 C19H13F3N3+ 2 340.1056 0.08 + 341.1141 C19H14F3N3+ 2 341.1134 1.93 + 343.1166 C18H14F3N4+ 2 343.1165 0.25 + 348.094 C20H12F2N3O+ 3 348.0943 -0.88 + 359.1116 C18H14F3N4O+ 3 359.1114 0.43 + 365.1211 C20H15F2N4O+ 3 365.1208 0.8 + 367.1161 C20H14F3N4+ 2 367.1165 -1.18 + 385.1274 C20H16F3N4O+ 2 385.1271 0.97 + 403.1385 C20H18F3N4O2+ 1 403.1376 2.02 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 58.0651 26547690 576 + 70.0651 30777668 667 + 71.0727 4167337 90 + 84.081 2912469 63 + 98.0964 8359144 181 + 277.0879 3271798.2 70 + 295.0786 5576216.5 121 + 306.084 4789753 103 + 321.0939 2826423.8 61 + 322.1023 13977500 303 + 326.0913 8616930 186 + 327.1032 14379870 312 + 328.0884 24859540 539 + 330.0916 6339536.5 137 + 340.1056 36550400 793 + 341.1141 14327068 310 + 343.1166 22206136 481 + 348.094 2797276.5 60 + 359.1116 17284394 375 + 365.1211 11163644 242 + 367.1161 7794300.5 169 + 385.1274 46038320 999 + 403.1385 2957568.8 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005605.txt b/Eawag/MSBNK-Eawag-EQ10005605.txt new file mode 100644 index 00000000000..07a71d656b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005605.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10005605 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.544 min +MS$FOCUSED_ION: BASE_PEAK 448.1951 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05i0-7049000000-5a235a209fc1d9e09a96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 1.37 + 58.0651 C3H8N+ 1 58.0651 -0.32 + 68.0493 C4H6N+ 1 68.0495 -2.61 + 70.0651 C4H8N+ 1 70.0651 -0.9 + 71.0731 C4H9N+ 1 71.073 1.53 + 84.0809 C5H10N+ 2 84.0808 1.4 + 98.0965 C6H12N+ 2 98.0964 0.55 + 234.0466 C11H6F2N3O+ 4 234.0473 -3.24 + 248.0613 C15H7FN3+ 2 248.0619 -2.27 + 250.0773 C15H9FN3+ 2 250.0775 -0.7 + 255.0605 C19H8F+ 4 255.0605 0.23 + 277.0876 C16H10FN4+ 2 277.0884 -2.98 + 278.0713 C16H9FN3O+ 3 278.0724 -3.98 + 295.0777 C16H9F2N4+ 1 295.079 -4.43 + 301.0876 C18H10FN4+ 1 301.0884 -2.68 + 306.0844 C18H10F2N3+ 3 306.0837 2.17 + 321.0942 C18H11F2N4+ 2 321.0946 -1.33 + 322.1016 C18H12F2N4+ 1 322.1025 -2.69 + 323.1133 C17H16F3NO2+ 1 323.1128 1.59 + 326.0913 C20H13F3O+ 3 326.0913 0.02 + 327.1024 C20H12FN4+ 1 327.1041 -4.9 + 330.0917 C19H11FN4O+ 3 330.0911 1.63 + 340.1055 C19H13F3N3+ 2 340.1056 -0.46 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 56.0496 5197641.5 171 + 58.0651 30353386 999 + 68.0493 2753106.8 90 + 70.0651 24268182 798 + 71.0731 4109895.5 135 + 84.0809 2210733 72 + 98.0965 4871442 160 + 234.0466 2850530 93 + 248.0613 2131098 70 + 250.0773 8338142 274 + 255.0605 6554444.5 215 + 277.0876 6396032.5 210 + 278.0713 14750808 485 + 295.0777 8307002.5 273 + 301.0876 6337000.5 208 + 306.0844 9153185 301 + 321.0942 7496488 246 + 322.1016 19117572 629 + 323.1133 3853129.5 126 + 326.0913 11258619 370 + 327.1024 8207282 270 + 330.0917 6292945 207 + 340.1055 19503742 641 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005608.txt b/Eawag/MSBNK-Eawag-EQ10005608.txt new file mode 100644 index 00000000000..c2ac3e7bfd3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005608.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ10005608 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.544 min +MS$FOCUSED_ION: BASE_PEAK 448.1951 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0pdi-9320000000-4fa0fd9438526e8d3633 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.32 + 53.0387 C4H5+ 1 53.0386 2.48 + 56.0494 C3H6N+ 1 56.0495 -0.61 + 58.0651 C3H8N+ 1 58.0651 0.14 + 65.0387 C5H5+ 2 65.0386 1.73 + 68.0495 C4H6N+ 1 68.0495 0.75 + 70.0651 C4H8N+ 1 70.0651 -0.9 + 75.023 C6H3+ 2 75.0229 0.59 + 77.0386 C6H5+ 2 77.0386 0.19 + 89.0386 C7H5+ 2 89.0386 -0.16 + 90.0466 C7H6+ 2 90.0464 2.51 + 91.0542 C7H7+ 2 91.0542 0 + 102.0464 C8H6+ 2 102.0464 -0.42 + 103.0542 C8H7+ 2 103.0542 -0.1 + 105.0447 C6H5N2+ 2 105.0447 -0.38 + 115.0543 C9H7+ 2 115.0542 0.25 + 164.05 C12H6N+ 4 164.0495 3.01 + 179.0607 C12H7N2+ 4 179.0604 1.88 + 180.0246 C12H3FN+ 3 180.0244 1.31 + 182.0404 C12H5FN+ 4 182.0401 2.07 + 200.0315 C9H5F3NO+ 2 200.0318 -1.33 + 204.0562 C13H6N3+ 3 204.0556 2.81 + 217.0639 C14H7N3+ 3 217.0634 2.3 + 227.0407 C8H4F3N5+ 2 227.0413 -2.88 + 230.0708 C15H8N3+ 1 230.0713 -1.86 + 254.0712 C17H8N3+ 2 254.0713 -0.25 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 51.023 8296521 454 + 53.0387 5410829 296 + 56.0494 10673887 584 + 58.0651 17773102 972 + 65.0387 6408164 350 + 68.0495 4263038.5 233 + 70.0651 2992689.8 163 + 75.023 5115680.5 279 + 77.0386 18253508 999 + 89.0386 7466388.5 408 + 90.0466 3573172.2 195 + 91.0542 4991996 273 + 102.0464 2926796 160 + 103.0542 6772837 370 + 105.0447 4665413 255 + 115.0543 2752524.8 150 + 164.05 4569582.5 250 + 179.0607 3150348.5 172 + 180.0246 2124867.2 116 + 182.0404 5807820 317 + 200.0315 4798139 262 + 204.0562 6281254.5 343 + 217.0639 2062612 112 + 227.0407 3541791.2 193 + 230.0708 2369478.5 129 + 254.0712 3862388.2 211 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005609.txt b/Eawag/MSBNK-Eawag-EQ10005609.txt new file mode 100644 index 00000000000..4b12bbd447b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005609.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ10005609 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.544 min +MS$FOCUSED_ION: BASE_PEAK 448.1951 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0kdj-9200000000-70548f4e1cfc26a11edd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.97 + 51.0228 C4H3+ 1 51.0229 -1.52 + 53.0386 C4H5+ 1 53.0386 -0.47 + 56.0494 C3H6N+ 1 56.0495 -1.15 + 58.0652 C3H8N+ 1 58.0651 1.78 + 64.0183 C4H2N+ 1 64.0182 2.21 + 65.0387 C5H5+ 1 65.0386 2.2 + 68.0495 C4H6N+ 1 68.0495 0.98 + 75.0041 C3HF2+ 1 75.0041 -0.34 + 75.023 C6H3+ 2 75.0229 0.49 + 77.0386 C6H5+ 2 77.0386 0.19 + 89.0386 C7H5+ 2 89.0386 0.36 + 91.0542 C7H7+ 2 91.0542 -0.41 + 95.0492 C6H7O+ 2 95.0491 1.06 + 102.0466 C8H6+ 2 102.0464 1.97 + 105.0449 C6H5N2+ 2 105.0447 1.22 + 115.0545 C9H7+ 2 115.0542 2.7 + 140.0493 C10H6N+ 2 140.0495 -1.51 + 148.0185 C3H2F2N4O+ 3 148.0191 -4.41 + 164.0499 C12H6N+ 4 164.0495 2.54 + 165.0442 C6H4FN5+ 2 165.0445 -2.05 + 180.0245 C12H3FN+ 3 180.0244 0.71 + 182.041 C12H5FN+ 3 182.0401 4.92 + 188.0505 C11H7FNO+ 2 188.0506 -0.78 + 194.0603 C13H8NO+ 4 194.06 1.26 + 195.0554 C12H7N2O+ 3 195.0553 0.5 + 204.0556 C13H6N3+ 1 204.0556 0.04 + 207.0352 C8H3F2N5+ 2 207.0351 0.47 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 50.0152 5665026 413 + 51.0228 12168101 888 + 53.0386 3705313 270 + 56.0494 7172402 523 + 58.0652 10183002 743 + 64.0183 3464983.2 252 + 65.0387 7928262 578 + 68.0495 5759058 420 + 75.0041 2893332.5 211 + 75.023 9596803 700 + 77.0386 13581078 991 + 89.0386 8761656 639 + 91.0542 5888379 429 + 95.0492 13685040 999 + 102.0466 2169882.8 158 + 105.0449 3723898.5 271 + 115.0545 2113971.2 154 + 140.0493 4046836 295 + 148.0185 2599871.2 189 + 164.0499 6196689 452 + 165.0442 2326464 169 + 180.0245 2779662.2 202 + 182.041 3280237.2 239 + 188.0505 1558073.6 113 + 194.0603 1650753.5 120 + 195.0554 2611450.8 190 + 204.0556 4277595 312 + 207.0352 3635818.5 265 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005651.txt b/Eawag/MSBNK-Eawag-EQ10005651.txt new file mode 100644 index 00000000000..448d41e1a35 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005651.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10005651 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-476 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.555 min +MS$FOCUSED_ION: BASE_PEAK 446.1806 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.1809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-33eb84701a775f89f44e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 446.1811 C22H23F3N5O2- 1 446.1809 0.34 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 446.1811 154987008 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005652.txt b/Eawag/MSBNK-Eawag-EQ10005652.txt new file mode 100644 index 00000000000..cdf94e69c4a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005652.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10005652 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-476 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.555 min +MS$FOCUSED_ION: BASE_PEAK 446.1806 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.1809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-f7a3023c93c713264775 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 118.0665 C8H8N- 2 118.0662 2.37 + 290.0913 C20H12F2- 3 290.0913 0.1 + 305.1007 C15H12F3N4- 2 305.102 -4.01 + 329.1031 C19H14F3NO- 4 329.1033 -0.49 + 331.1185 C19H16F3NO- 4 331.1189 -1.39 + 355.1177 C19H14F3N4- 2 355.1176 0.24 + 357.1332 C19H16F3N4- 2 357.1333 -0.17 + 375.1812 C20H22F3N4- 2 375.1802 2.7 + 400.1749 C21H21F3N5- 1 400.1755 -1.33 + 401.1232 C20H16F3N4O2- 1 401.1231 0.2 + 402.1905 C21H23F3N5- 1 402.1911 -1.53 + 446.1811 C22H23F3N5O2- 1 446.1809 0.27 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 118.0665 841215.6 8 + 290.0913 888671.6 9 + 305.1007 309064.1 3 + 329.1031 212028.6 2 + 331.1185 797676.2 8 + 355.1177 183791.8 1 + 357.1332 6569776.5 67 + 375.1812 1168069.4 12 + 400.1749 431517 4 + 401.1232 8028500.5 82 + 402.1905 4227424 43 + 446.1811 96986504 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005653.txt b/Eawag/MSBNK-Eawag-EQ10005653.txt new file mode 100644 index 00000000000..0a77ddc5553 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005653.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10005653 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-476 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.555 min +MS$FOCUSED_ION: BASE_PEAK 446.1806 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.1809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0zfr-0018900000-5ab005f190cd7ae14536 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9957 CF3- 1 68.9958 -0.68 + 93.0458 C5H5N2- 2 93.0458 -0.4 + 118.0662 C8H8N- 2 118.0662 -0.28 + 145.0772 C9H9N2- 2 145.0771 0.72 + 159.0176 C6H2F3N2- 1 159.0176 0.4 + 263.0792 C14H10F3N2- 1 263.0802 -3.49 + 290.0911 C15H11F3N3- 3 290.0911 0.26 + 298.1288 C18H16F2N2- 3 298.1287 0.32 + 302.0939 C18H12N3O2- 1 302.0935 1.4 + 303.0881 C17H12F3NO- 2 303.0876 1.38 + 317.1008 C16H12F3N4- 2 317.102 -3.73 + 329.102 C19H14F3NO- 3 329.1033 -4.01 + 330.1221 C18H15F3N3- 2 330.1224 -0.63 + 337.1261 C19H15F2N4- 1 337.127 -2.77 + 355.1178 C19H14F3N4- 2 355.1176 0.49 + 357.1329 C19H16F3N4- 2 357.1333 -0.94 + 358.1363 C22H17FN3O- 2 358.1361 0.63 + 375.18 C20H22F3N4- 1 375.1802 -0.64 + 400.1746 C21H21F3N5- 1 400.1755 -2.17 + 401.1232 C20H16F3N4O2- 1 401.1231 0.2 + 402.1908 C21H23F3N5- 1 402.1911 -0.78 + 446.1809 C22H23F3N5O2- 1 446.1809 0 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 68.9957 284139.8 22 + 93.0458 253927.6 20 + 118.0662 1541948.9 122 + 145.0772 691822.9 55 + 159.0176 361975.2 28 + 263.0792 342663.3 27 + 290.0911 1815342.4 144 + 298.1288 1335794.9 106 + 302.0939 220127.8 17 + 303.0881 438989.8 34 + 317.1008 2171897.5 172 + 329.102 2246143.2 178 + 330.1221 3121256.2 248 + 337.1261 394981.6 31 + 355.1178 461572.5 36 + 357.1329 11268280 895 + 358.1363 544079 43 + 375.18 1320768.5 105 + 400.1746 1423891.1 113 + 401.1232 3779311.2 300 + 402.1908 12564972 999 + 446.1809 6361158.5 505 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005654.txt b/Eawag/MSBNK-Eawag-EQ10005654.txt new file mode 100644 index 00000000000..a5cb736d6f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005654.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10005654 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-476 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.555 min +MS$FOCUSED_ION: BASE_PEAK 446.1806 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.1809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0apj-0219000000-ed3a946ef1d61c804224 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0351 C4H4N- 1 66.0349 1.97 + 67.0303 C3H3N2- 1 67.0302 1.36 + 68.9957 CF3- 1 68.9958 -0.24 + 93.0459 C5H5N2- 2 93.0458 1.32 + 118.0661 C8H8N- 2 118.0662 -1.45 + 145.0771 C9H9N2- 2 145.0771 -0.02 + 159.0175 C6H2F3N2- 1 159.0176 -0.47 + 169.0771 C11H9N2- 2 169.0771 -0.25 + 253.0716 C13H10F3NO- 3 253.072 -1.41 + 263.0801 C14H10F3N2- 2 263.0802 -0.12 + 288.0746 C15H9F3N3- 2 288.0754 -2.63 + 290.0907 C15H11F3N3- 2 290.0911 -1.32 + 298.129 C18H16F2N2- 3 298.1287 1.04 + 302.0933 C18H12N3O2- 2 302.0935 -0.52 + 304.1069 C16H13F3N3- 3 304.1067 0.73 + 305.1018 C15H12F3N4- 3 305.102 -0.41 + 315.0892 C18H11N4O2- 1 315.0887 1.55 + 317.1007 C16H12F3N4- 2 317.102 -3.82 + 319.1186 C18H16F3NO- 4 319.1189 -1.09 + 329.1021 C19H14F3NO- 3 329.1033 -3.64 + 330.1221 C18H15F3N3- 2 330.1224 -0.72 + 331.1185 C19H16F3NO- 4 331.1189 -1.3 + 337.1271 C19H15F2N4- 3 337.127 0.13 + 341.1026 C18H12F3N4- 2 341.102 1.89 + 357.1334 C19H16F3N4- 2 357.1333 0.34 + 400.1738 C21H21F3N5- 1 400.1755 -4.08 + 402.1908 C21H23F3N5- 1 402.1911 -0.85 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 66.0351 271326 47 + 67.0303 242040.7 41 + 68.9957 313152.3 54 + 93.0459 334295.7 57 + 118.0661 1044800.6 181 + 145.0771 2228805.5 386 + 159.0175 1372729.1 238 + 169.0771 292088.7 50 + 253.0716 188008.6 32 + 263.0801 870922.3 151 + 288.0746 813850.8 141 + 290.0907 949829 164 + 298.129 1901311.1 329 + 302.0933 752951.4 130 + 304.1069 1917303.5 332 + 305.1018 1733007.1 300 + 315.0892 550408.4 95 + 317.1007 5760158.5 999 + 319.1186 542657.6 94 + 329.1021 2780859.8 482 + 330.1221 2380794.2 412 + 331.1185 1902987.1 330 + 337.1271 447441 77 + 341.1026 315297.3 54 + 357.1334 2708863.8 469 + 400.1738 799714.6 138 + 402.1908 1346312.8 233 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005655.txt b/Eawag/MSBNK-Eawag-EQ10005655.txt new file mode 100644 index 00000000000..eaaab432b09 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005655.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10005655 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-476 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.555 min +MS$FOCUSED_ION: BASE_PEAK 446.1806 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.1809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-067j-1937000000-fc6afdb94e80783490f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0146 C3HN2- 1 65.0145 1.18 + 66.035 C4H4N- 1 66.0349 1.17 + 67.0304 C3H3N2- 1 67.0302 3.06 + 68.9959 CF3- 1 68.9958 1.86 + 118.0667 C8H8N- 2 118.0662 4.31 + 130.0543 C8H6N2- 3 130.0536 4.97 + 145.077 C9H9N2- 2 145.0771 -0.54 + 159.0174 C6H2F3N2- 1 159.0176 -1.23 + 169.0775 C11H9N2- 4 169.0771 2.09 + 184.0128 C7HF3N3- 2 184.0128 -0.21 + 186.0288 C12H4F2- 2 186.0287 0.64 + 263.0794 C14H10F3N2- 1 263.0802 -3.02 + 288.0746 C15H9F3N3- 2 288.0754 -2.95 + 290.0912 C20H12F2- 3 290.0913 -0.22 + 301.0732 C17H10F3NO- 2 301.072 4.1 + 303.0865 C17H12F3NO- 3 303.0876 -3.66 + 305.1013 C15H12F3N4- 2 305.102 -2.31 + 317.1012 C16H12F3N4- 2 317.102 -2.47 + 319.1188 C18H16F3NO- 4 319.1189 -0.62 + 330.123 C18H15F3N3- 2 330.1224 1.87 + 341.1013 C18H12F3N4- 1 341.102 -1.96 + 357.1329 C19H16F3N4- 2 357.1333 -0.85 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 65.0146 414213.8 134 + 66.035 283670.2 92 + 67.0304 271981.2 88 + 68.9959 360460.6 117 + 118.0667 502762.2 163 + 130.0543 263094.1 85 + 145.077 2805135 913 + 159.0174 1942753.6 632 + 169.0775 379402.8 123 + 184.0128 1321063 430 + 186.0288 295391.2 96 + 263.0794 888213.7 289 + 288.0746 1156602.4 376 + 290.0912 741548 241 + 301.0732 292737.7 95 + 303.0865 596908.8 194 + 305.1013 288792.8 94 + 317.1012 3068817.5 999 + 319.1188 311285.3 101 + 330.123 683910.1 222 + 341.1013 210774.4 68 + 357.1329 521397.8 169 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005656.txt b/Eawag/MSBNK-Eawag-EQ10005656.txt new file mode 100644 index 00000000000..ae47514e199 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005656.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10005656 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-476 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.555 min +MS$FOCUSED_ION: BASE_PEAK 446.1806 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.1809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05o1-2931000000-7c17646f330e7f61adff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0146 C3HN2- 1 65.0145 1.3 + 66.0351 C4H4N- 1 66.0349 2.32 + 68.9959 CF3- 1 68.9958 1.64 + 118.0663 C8H8N- 2 118.0662 0.36 + 119.0054 C6FN2- 1 119.0051 2.88 + 130.0535 C8H6N2- 2 130.0536 -1.13 + 143.0617 C9H7N2- 3 143.0615 1.65 + 145.0769 C9H9N2- 2 145.0771 -1.49 + 159.0172 C6H2F3N2- 1 159.0176 -2 + 169.0776 C11H9N2- 4 169.0771 2.82 + 184.0126 C7HF3N3- 2 184.0128 -1.12 + 213.0399 C10H6F3NO- 3 213.0407 -3.88 + 225.0397 C14H5F2N- 3 225.0396 0.78 + 263.0797 C14H10F3N2- 1 263.0802 -1.75 + 275.0699 C16H9N3O2- 2 275.07 -0.55 + 288.0748 C15H9F3N3- 2 288.0754 -2.1 + 301.0716 C17H10F3NO- 3 301.072 -1.48 + 303.0874 C17H12F3NO- 4 303.0876 -0.94 + 315.087 C18H12F3NO- 3 315.0876 -2.03 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 65.0146 969847.9 524 + 66.0351 325205.9 175 + 68.9959 544209.6 294 + 118.0663 278599.1 150 + 119.0054 154554.9 83 + 130.0535 919915.9 497 + 143.0617 220829.4 119 + 145.0769 1846459.2 999 + 159.0172 1725314.2 933 + 169.0776 484337.2 262 + 184.0126 1504579.5 814 + 213.0399 495523.1 268 + 225.0397 384281.1 207 + 263.0797 415432.4 224 + 275.0699 351989.4 190 + 288.0748 760034.2 411 + 301.0716 291293.9 157 + 303.0874 286423.3 154 + 315.087 381747 206 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005657.txt b/Eawag/MSBNK-Eawag-EQ10005657.txt new file mode 100644 index 00000000000..18840bff774 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005657.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10005657 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-476 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.555 min +MS$FOCUSED_ION: BASE_PEAK 446.1806 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.1809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-9600000000-44ffd7b7e9c11b9acb23 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 2.21 + 64.0068 C3N2- 1 64.0067 1.99 + 65.0145 C3HN2- 1 65.0145 -0.23 + 66.0352 C4H4N- 1 66.0349 3.71 + 68.9958 CF3- 1 68.9958 0.31 + 76.0194 C5H2N- 2 76.0193 1.66 + 88.0066 C5N2- 1 88.0067 -0.83 + 89.0145 C5HN2- 2 89.0145 -0.62 + 112.0003 C5F2N- 1 112.0004 -0.92 + 114.0098 C6N3- 1 114.0098 0.69 + 130.0536 C8H6N2- 2 130.0536 -0.66 + 145.0774 C9H9N2- 3 145.0771 1.98 + 159.0172 C6H2F3N2- 1 159.0176 -2.29 + 184.0129 C7HF3N3- 2 184.0128 0.37 + 186.0286 C12H4F2- 2 186.0287 -0.43 + 213.0403 C10H6F3NO- 3 213.0407 -1.73 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 50.0037 178509.8 55 + 64.0068 419974.3 129 + 65.0145 3238760.8 999 + 66.0352 215680.7 66 + 68.9958 933006.4 287 + 76.0194 135514.2 41 + 88.0066 277877.2 85 + 89.0145 1745845.4 538 + 112.0003 210819.3 65 + 114.0098 322454.8 99 + 130.0536 1608499.4 496 + 145.0774 554141.9 170 + 159.0172 1055608.2 325 + 184.0129 848059.9 261 + 186.0286 321950.3 99 + 213.0403 277086.2 85 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005658.txt b/Eawag/MSBNK-Eawag-EQ10005658.txt new file mode 100644 index 00000000000..61f1027dbf7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005658.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10005658 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-476 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.555 min +MS$FOCUSED_ION: BASE_PEAK 446.1806 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.1809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9200000000-6564de603da51fb039c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0038 C4N- 1 62.0036 2.29 + 64.0068 C3N2- 1 64.0067 1.75 + 65.0145 C3HN2- 1 65.0145 -0.7 + 66.0098 C2N3- 1 66.0098 1.14 + 68.9957 CF3- 1 68.9958 -1.12 + 74.0038 C5N- 1 74.0036 2.7 + 88.0068 C5N2- 1 88.0067 1.6 + 89.0145 C5HN2- 2 89.0145 -0.28 + 112.0007 C5F2N- 1 112.0004 2.21 + 114.0101 C6N3- 1 114.0098 3.1 + 130.0538 C8H6N2- 2 130.0536 1.1 + 159.0178 C6H2F3N2- 1 159.0176 1.55 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 62.0038 191490.7 45 + 64.0068 839934.2 197 + 65.0145 4243030.5 999 + 66.0098 226689.7 53 + 68.9957 1034310.2 243 + 74.0038 196852.9 46 + 88.0068 424367.3 99 + 89.0145 1664634.1 391 + 112.0007 448340.2 105 + 114.0101 721509.1 169 + 130.0538 1065201.2 250 + 159.0178 450685.5 106 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005659.txt b/Eawag/MSBNK-Eawag-EQ10005659.txt new file mode 100644 index 00000000000..797497854c5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005659.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10005659 +RECORD_TITLE: BI-2817; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100056 +CH$NAME: BI-2817 +CH$NAME: 3-[3-[[3-cyano-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24F3N5O2 +CH$EXACT_MASS: 447.188209668 +CH$SMILES: CN(C)[C@H]1CCN(C1)C1=NC(NC2=CC(CCC(O)=O)=CC=C2)=C(C#N)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C22H24F3N5O2/c1-29(2)16-8-9-30(13-16)19-11-18(22(23,24)25)17(12-26)21(28-19)27-15-5-3-4-14(10-15)6-7-20(31)32/h3-5,10-11,16H,6-9,13H2,1-2H3,(H,27,28)(H,31,32)/t16-/m0/s1 +CH$LINK: PUBCHEM CID:171347572 +CH$LINK: INCHIKEY OHVAMQAMWOAHLX-INIZCTEOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-476 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.555 min +MS$FOCUSED_ION: BASE_PEAK 446.1806 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.1809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-2d2fedb949a49a279629 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 1.9 + 62.0037 C4N- 1 62.0036 1 + 64.0067 C3N2- 1 64.0067 0.32 + 65.0145 C3HN2- 1 65.0145 -0.58 + 66.0099 C2N3- 1 66.0098 1.37 + 68.9957 CF3- 1 68.9958 -0.57 + 74.0035 C5N- 1 74.0036 -1.11 + 88.0065 C5N2- 1 88.0067 -1.87 + 89.0145 C5HN2- 2 89.0145 -0.53 + 114.0101 C6N3- 1 114.0098 3.04 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 50.0037 207965.1 46 + 62.0037 405455.5 91 + 64.0067 984666.1 221 + 65.0145 4445423.5 999 + 66.0099 200637.3 45 + 68.9957 786991.4 176 + 74.0035 233187.1 52 + 88.0065 640455 143 + 89.0145 1315495.2 295 + 114.0101 529449.9 118 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005701.txt b/Eawag/MSBNK-Eawag-EQ10005701.txt new file mode 100644 index 00000000000..fc75efb10ff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005701.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10005701 +RECORD_TITLE: BI-8128; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100057 +CH$NAME: BI-8128 +CH$NAME: WO2022090481, Example I-022 +CH$NAME: (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H38N10O3 +CH$EXACT_MASS: 610.312835076 +CH$SMILES: [H][C@@]12CN(C3=C4N=C(N(C)C4=CC(=N3)N3N=CC4=C(C)N=C(C=C34)C3=C(OC)C=CN=C3)N3CCN(CCOC)CC3)[C@@]([H])(CO1)C2 +CH$IUPAC: InChI=1S/C32H38N10O3/c1-20-23-17-34-42(26(23)14-25(35-20)24-16-33-6-5-28(24)44-4)29-15-27-30(31(36-29)41-18-22-13-21(41)19-45-22)37-32(38(27)2)40-9-7-39(8-10-40)11-12-43-3/h5-6,14-17,21-22H,7-13,18-19H2,1-4H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:163273430 +CH$LINK: INCHIKEY NBILLXVMFPDPPM-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.026 min +MS$FOCUSED_ION: BASE_PEAK 306.1636 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.3201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0000009000-bd2477811566286cb080 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 611.3204 C32H39N10O3+ 1 611.3201 0.41 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 611.3204 61209944 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005702.txt b/Eawag/MSBNK-Eawag-EQ10005702.txt new file mode 100644 index 00000000000..0b3a3269e54 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005702.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10005702 +RECORD_TITLE: BI-8128; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100057 +CH$NAME: BI-8128 +CH$NAME: WO2022090481, Example I-022 +CH$NAME: (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H38N10O3 +CH$EXACT_MASS: 610.312835076 +CH$SMILES: [H][C@@]12CN(C3=C4N=C(N(C)C4=CC(=N3)N3N=CC4=C(C)N=C(C=C34)C3=C(OC)C=CN=C3)N3CCN(CCOC)CC3)[C@@]([H])(CO1)C2 +CH$IUPAC: InChI=1S/C32H38N10O3/c1-20-23-17-34-42(26(23)14-25(35-20)24-16-33-6-5-28(24)44-4)29-15-27-30(31(36-29)41-18-22-13-21(41)19-45-22)37-32(38(27)2)40-9-7-39(8-10-40)11-12-43-3/h5-6,14-17,21-22H,7-13,18-19H2,1-4H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:163273430 +CH$LINK: INCHIKEY NBILLXVMFPDPPM-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.026 min +MS$FOCUSED_ION: BASE_PEAK 306.1636 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.3201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0000009000-95bf8d0838700301ca56 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 579.296 C31H35N10O2+ 1 579.2939 3.69 + 593.3089 C32H37N10O2+ 1 593.3095 -1.04 + 611.3204 C32H39N10O3+ 1 611.3201 0.51 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 579.296 134002.6 2 + 593.3089 130819.5 2 + 611.3204 55422144 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005703.txt b/Eawag/MSBNK-Eawag-EQ10005703.txt new file mode 100644 index 00000000000..b9e4a06a8b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005703.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ10005703 +RECORD_TITLE: BI-8128; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100057 +CH$NAME: BI-8128 +CH$NAME: WO2022090481, Example I-022 +CH$NAME: (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H38N10O3 +CH$EXACT_MASS: 610.312835076 +CH$SMILES: [H][C@@]12CN(C3=C4N=C(N(C)C4=CC(=N3)N3N=CC4=C(C)N=C(C=C34)C3=C(OC)C=CN=C3)N3CCN(CCOC)CC3)[C@@]([H])(CO1)C2 +CH$IUPAC: InChI=1S/C32H38N10O3/c1-20-23-17-34-42(26(23)14-25(35-20)24-16-33-6-5-28(24)44-4)29-15-27-30(31(36-29)41-18-22-13-21(41)19-45-22)37-32(38(27)2)40-9-7-39(8-10-40)11-12-43-3/h5-6,14-17,21-22H,7-13,18-19H2,1-4H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:163273430 +CH$LINK: INCHIKEY NBILLXVMFPDPPM-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.026 min +MS$FOCUSED_ION: BASE_PEAK 306.1636 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.3201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0000209000-a0f6a3521a4d883c1be1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0652 C4H8N+ 1 70.0651 0.41 + 83.0492 C5H7O+ 1 83.0491 0.53 + 96.0806 C6H10N+ 1 96.0808 -1.46 + 100.0756 C5H10NO+ 1 100.0757 -0.48 + 114.0909 C6H12NO+ 1 114.0913 -3.86 + 116.1067 C6H14NO+ 1 116.107 -2.32 + 128.1071 C7H14NO+ 1 128.107 1.18 + 385.1525 C20H17N8O+ 2 385.152 1.26 + 397.1517 C21H17N8O+ 2 397.152 -0.67 + 399.1627 C16H19N10O3+ 2 399.1636 -2.34 + 400.1625 C20H18N9O+ 2 400.1629 -0.97 + 401.1704 C20H19N9O+ 2 401.1707 -0.84 + 411.1676 C22H19N8O+ 2 411.1676 -0.08 + 414.1779 C21H20N9O+ 2 414.1785 -1.55 + 425.1787 C31H23NO+ 2 425.1774 3 + 428.1941 C22H22N9O+ 2 428.1942 -0.18 + 437.181 C19H21N10O3+ 1 437.1793 3.96 + 438.1797 C25H22N6O2+ 3 438.1799 -0.37 + 452.1944 C24H22N9O+ 2 452.1942 0.56 + 454.2079 C24H24N9O+ 1 454.2098 -4.33 + 464.1945 C25H22N9O+ 2 464.1942 0.7 + 466.2082 C25H24N9O+ 1 466.2098 -3.48 + 480.2264 C26H26N9O+ 3 480.2255 2 + 482.2054 C25H24N9O2+ 2 482.2047 1.27 + 496.221 C26H26N9O2+ 2 496.2204 1.14 + 510.2363 C27H28N9O2+ 2 510.236 0.49 + 512.2504 C27H30N9O2+ 1 512.2517 -2.47 + 514.269 C32H32N7+ 3 514.2714 -4.63 + 565.2784 C30H33N10O2+ 2 565.2782 0.24 + 579.2948 C31H35N10O2+ 1 579.2939 1.59 + 593.3091 C32H37N10O2+ 1 593.3095 -0.73 + 611.3204 C32H39N10O3+ 1 611.3201 0.51 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 70.0652 67086.7 2 + 83.0492 87318.9 3 + 96.0806 115271.9 4 + 100.0756 145150.8 5 + 114.0909 211685.2 7 + 116.1067 113526.1 3 + 128.1071 190055 6 + 385.1525 80372.8 2 + 397.1517 100890 3 + 399.1627 159340.2 5 + 400.1625 517497.3 18 + 401.1704 399475.3 13 + 411.1676 326832.8 11 + 414.1779 1059409.8 36 + 425.1787 76010.9 2 + 428.1941 613168.5 21 + 437.181 143775.8 5 + 438.1797 222377.9 7 + 452.1944 386661.4 13 + 454.2079 104887.9 3 + 464.1945 374264 13 + 466.2082 75692 2 + 480.2264 115536.3 4 + 482.2054 961794.5 33 + 496.221 1277003.5 44 + 510.2363 297179.9 10 + 512.2504 367584.1 12 + 514.269 86696.6 3 + 565.2784 412003.1 14 + 579.2948 457168.4 15 + 593.3091 778271.8 27 + 611.3204 28705406 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005704.txt b/Eawag/MSBNK-Eawag-EQ10005704.txt new file mode 100644 index 00000000000..c2774247649 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005704.txt @@ -0,0 +1,151 @@ +ACCESSION: MSBNK-Eawag-EQ10005704 +RECORD_TITLE: BI-8128; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100057 +CH$NAME: BI-8128 +CH$NAME: WO2022090481, Example I-022 +CH$NAME: (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H38N10O3 +CH$EXACT_MASS: 610.312835076 +CH$SMILES: [H][C@@]12CN(C3=C4N=C(N(C)C4=CC(=N3)N3N=CC4=C(C)N=C(C=C34)C3=C(OC)C=CN=C3)N3CCN(CCOC)CC3)[C@@]([H])(CO1)C2 +CH$IUPAC: InChI=1S/C32H38N10O3/c1-20-23-17-34-42(26(23)14-25(35-20)24-16-33-6-5-28(24)44-4)29-15-27-30(31(36-29)41-18-22-13-21(41)19-45-22)37-32(38(27)2)40-9-7-39(8-10-40)11-12-43-3/h5-6,14-17,21-22H,7-13,18-19H2,1-4H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:163273430 +CH$LINK: INCHIKEY NBILLXVMFPDPPM-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.026 min +MS$FOCUSED_ION: BASE_PEAK 306.1636 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.3201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dj-0001900000-8e054892388e016bda61 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0496 C4H6N+ 1 68.0495 1.98 + 70.0651 C4H8N+ 1 70.0651 -0.14 + 82.0651 C5H8N+ 1 82.0651 -0.41 + 83.0491 C5H7O+ 1 83.0491 -0.39 + 84.0682 C4H8N2+ 1 84.0682 -0.47 + 84.0808 C5H10N+ 1 84.0808 0.22 + 94.0652 C6H8N+ 1 94.0651 0.43 + 96.0808 C6H10N+ 1 96.0808 0.61 + 97.076 C5H9N2+ 1 97.076 -0.37 + 100.0758 C5H10NO+ 1 100.0757 1.04 + 102.0915 C5H12NO+ 1 102.0913 1.88 + 114.0913 C6H12NO+ 1 114.0913 -0.51 + 116.107 C6H14NO+ 1 116.107 0.18 + 128.1069 C7H14NO+ 1 128.107 -0.37 + 188.0937 C9H10N5+ 2 188.0931 3.17 + 199.0981 C11H11N4+ 1 199.0978 1.61 + 227.0932 C12H11N4O+ 2 227.0927 2.17 + 228.1246 C12H14N5+ 2 228.1244 0.94 + 241.1088 C13H13N4O+ 2 241.1084 1.71 + 331.131 C18H15N6O+ 2 331.1302 2.51 + 358.142 C21H18N4O2+ 3 358.1424 -1.19 + 383.1356 C20H15N8O+ 1 383.1363 -1.86 + 385.152 C20H17N8O+ 2 385.152 0 + 397.1524 C21H17N8O+ 2 397.152 1.1 + 398.1467 C20H16N9O+ 2 398.1472 -1.38 + 399.1649 C16H19N10O3+ 1 399.1636 3.32 + 400.1633 C20H18N9O+ 2 400.1629 1.09 + 401.1713 C20H19N9O+ 2 401.1707 1.44 + 410.1559 C30H20NO+ 2 410.1539 4.73 + 411.1669 C22H19N8O+ 1 411.1676 -1.78 + 412.1637 C21H18N9O+ 3 412.1629 2.05 + 413.1741 C28H21N4+ 2 413.1761 -4.69 + 414.1783 C21H20N9O+ 2 414.1785 -0.52 + 422.1548 C31H20NO+ 2 422.1539 2.02 + 424.1647 C26H22N3O3+ 3 424.1656 -2.15 + 425.1778 C31H23NO+ 3 425.1774 0.92 + 426.1784 C22H20N9O+ 2 426.1785 -0.34 + 428.1935 C22H22N9O+ 2 428.1942 -1.53 + 436.1644 C25H20N6O2+ 3 436.1642 0.45 + 450.1776 C24H20N9O+ 2 450.1785 -1.96 + 452.1945 C24H22N9O+ 2 452.1942 0.63 + 453.1967 C32H25N2O+ 2 453.1961 1.22 + 464.1944 C25H22N9O+ 2 464.1942 0.5 + 466.212 C25H24N9O+ 3 466.2098 4.71 + 478.2099 C26H24N9O+ 2 478.2098 0.14 + 481.2129 C28H27N5O3+ 2 481.2108 4.33 + 482.205 C25H24N9O2+ 2 482.2047 0.44 + 483.213 C25H25N9O2+ 2 483.2126 0.86 + 496.2206 C26H26N9O2+ 2 496.2204 0.35 + 512.2539 C27H30N9O2+ 3 512.2517 4.32 + 523.233 C32H27N8+ 3 523.2353 -4.34 + 565.2777 C30H33N10O2+ 2 565.2782 -0.95 + 579.295 C31H35N10O2+ 1 579.2939 1.9 + 611.3217 C32H39N10O3+ 1 611.3201 2.61 +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 68.0496 42660.8 15 + 70.0651 282987.8 104 + 82.0651 327928.7 121 + 83.0491 183317.9 67 + 84.0682 86766.2 32 + 84.0808 89431.8 33 + 94.0652 117785.3 43 + 96.0808 212848.8 78 + 97.076 82805.6 30 + 100.0758 183870.4 67 + 102.0915 97027.3 35 + 114.0913 467490.7 172 + 116.107 102957.4 38 + 128.1069 191607.6 70 + 188.0937 164766.7 60 + 199.0981 88478.8 32 + 227.0932 172442 63 + 228.1246 80515.6 29 + 241.1088 450930.7 166 + 331.131 85805.7 31 + 358.142 310456.1 114 + 383.1356 347986.2 128 + 385.152 394129.8 145 + 397.1524 526164.1 194 + 398.1467 436294.4 161 + 399.1649 716569.3 264 + 400.1633 776582.1 286 + 401.1713 229224.2 84 + 410.1559 427511.9 157 + 411.1669 1086690 401 + 412.1637 742824.3 274 + 413.1741 394801.3 145 + 414.1783 1926339.9 711 + 422.1548 85228 31 + 424.1647 506651.9 187 + 425.1778 253425 93 + 426.1784 900303.1 332 + 428.1935 953301.2 352 + 436.1644 256597.3 94 + 450.1776 611520.7 225 + 452.1945 1219620.1 450 + 453.1967 189791.5 70 + 464.1944 1161962.9 429 + 466.212 234325.2 86 + 478.2099 522519.1 193 + 481.2129 116378.7 42 + 482.205 1112601.6 411 + 483.213 137144.7 50 + 496.2206 2704291.5 999 + 512.2539 177237.2 65 + 523.233 132187.8 48 + 565.2777 452078.8 167 + 579.295 186611.3 68 + 611.3217 871402.1 321 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005705.txt b/Eawag/MSBNK-Eawag-EQ10005705.txt new file mode 100644 index 00000000000..313f8e3884d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005705.txt @@ -0,0 +1,183 @@ +ACCESSION: MSBNK-Eawag-EQ10005705 +RECORD_TITLE: BI-8128; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100057 +CH$NAME: BI-8128 +CH$NAME: WO2022090481, Example I-022 +CH$NAME: (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H38N10O3 +CH$EXACT_MASS: 610.312835076 +CH$SMILES: [H][C@@]12CN(C3=C4N=C(N(C)C4=CC(=N3)N3N=CC4=C(C)N=C(C=C34)C3=C(OC)C=CN=C3)N3CCN(CCOC)CC3)[C@@]([H])(CO1)C2 +CH$IUPAC: InChI=1S/C32H38N10O3/c1-20-23-17-34-42(26(23)14-25(35-20)24-16-33-6-5-28(24)44-4)29-15-27-30(31(36-29)41-18-22-13-21(41)19-45-22)37-32(38(27)2)40-9-7-39(8-10-40)11-12-43-3/h5-6,14-17,21-22H,7-13,18-19H2,1-4H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:163273430 +CH$LINK: INCHIKEY NBILLXVMFPDPPM-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.026 min +MS$FOCUSED_ION: BASE_PEAK 306.1636 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.3201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dj-1125900000-46b0d36fc76f667c4199 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 0.3 + 69.0446 C3H5N2+ 1 69.0447 -2.37 + 70.0653 C4H8N+ 1 70.0651 1.82 + 80.0495 C5H6N+ 1 80.0495 0.83 + 82.0649 C5H8N+ 1 82.0651 -2.27 + 83.049 C5H7O+ 1 83.0491 -1.4 + 83.0603 C4H7N2+ 1 83.0604 -0.61 + 84.0683 C4H8N2+ 1 84.0682 0.62 + 84.0809 C5H10N+ 1 84.0808 1.49 + 94.0652 C6H8N+ 1 94.0651 0.83 + 96.0811 C6H10N+ 1 96.0808 3.23 + 97.0757 C5H9N2+ 1 97.076 -2.89 + 100.0756 C5H10NO+ 1 100.0757 -0.71 + 102.0916 C5H12NO+ 1 102.0913 2.92 + 114.0913 C6H12NO+ 1 114.0913 -0.31 + 134.0717 C7H8N3+ 1 134.0713 3.19 + 147.0665 C7H7N4+ 1 147.0665 -0.14 + 161.0824 C8H9N4+ 1 161.0822 1.29 + 170.0711 C10H8N3+ 1 170.0713 -0.73 + 172.0873 C10H10N3+ 1 172.0869 2.14 + 176.0931 C8H10N5+ 1 176.0931 0.2 + 186.0782 C11H10N2O+ 2 186.0788 -3.05 + 188.0931 C9H10N5+ 1 188.0931 -0.07 + 198.0898 C11H10N4+ 1 198.09 -1.25 + 199.0978 C11H11N4+ 1 199.0978 0.08 + 200.0941 C12H12N2O+ 2 200.0944 -1.72 + 202.1086 C10H12N5+ 1 202.1087 -0.85 + 211.0737 C12H9N3O+ 2 211.074 -1.42 + 225.0894 C11H9N6+ 2 225.0883 4.93 + 227.0926 C12H11N4O+ 1 227.0927 -0.66 + 228.1249 C12H14N5+ 2 228.1244 2.28 + 238.1091 C13H12N5+ 2 238.1087 1.67 + 239.0934 C13H11N4O+ 2 239.0927 2.72 + 241.1082 C13H13N4O+ 2 241.1084 -0.63 + 253.109 C14H13N4O+ 2 253.1084 2.26 + 305.1261 C15H13N8+ 2 305.1258 1.12 + 330.1197 C16H12N9+ 2 330.121 -3.92 + 331.1288 C18H15N6O+ 2 331.1302 -4.13 + 356.1235 C17H12N10+ 1 356.1241 -1.56 + 358.1408 C19H16N7O+ 3 358.1411 -0.67 + 371.1359 C21H17N5O2+ 2 371.1377 -4.91 + 372.1558 C18H16N10+ 2 372.1554 1.05 + 373.1535 C23H21N2O3+ 3 373.1547 -3.07 + 383.1356 C20H15N8O+ 1 383.1363 -2.02 + 385.1519 C20H17N8O+ 2 385.152 -0.24 + 394.1391 C20H14N10+ 1 394.1397 -1.75 + 396.1413 C16H16N10O3+ 1 396.1401 2.97 + 398.1472 C20H16N9O+ 2 398.1472 -0.07 + 399.1651 C16H19N10O3+ 1 399.1636 3.7 + 400.1634 C20H18N9O+ 2 400.1629 1.4 + 409.1494 C17H17N10O3+ 1 409.148 3.47 + 410.1524 C30H20NO+ 2 410.1539 -3.82 + 411.164 C17H19N10O3+ 1 411.1636 0.87 + 412.1627 C21H18N9O+ 2 412.1629 -0.54 + 413.1749 C28H21N4+ 2 413.1761 -2.85 + 414.1787 C21H20N9O+ 2 414.1785 0.36 + 422.1526 C31H20NO+ 2 422.1539 -3.11 + 423.1654 C18H19N10O3+ 1 423.1636 4.19 + 424.1638 C26H22N3O3+ 3 424.1656 -4.1 + 425.1767 C31H23NO+ 2 425.1774 -1.66 + 426.1785 C22H20N9O+ 2 426.1785 -0.12 + 435.1651 C19H19N10O3+ 1 435.1636 3.47 + 438.1798 C25H22N6O2+ 3 438.1799 -0.16 + 450.1792 C24H20N9O+ 3 450.1785 1.43 + 452.1947 C24H22N9O+ 3 452.1942 1.23 + 453.1958 C32H25N2O+ 2 453.1961 -0.66 + 466.2099 C25H24N9O+ 2 466.2098 0.19 + 478.209 C26H24N9O+ 2 478.2098 -1.71 + 481.2097 C28H27N5O3+ 2 481.2108 -2.33 + 496.2183 C26H26N9O2+ 1 496.2204 -4.14 +PK$NUM_PEAK: 70 +PK$PEAK: m/z int. rel.int. + 68.0495 93477.5 108 + 69.0446 58042.6 67 + 70.0653 291101.3 339 + 80.0495 115635.1 134 + 82.0649 271014.5 315 + 83.049 161478.6 188 + 83.0603 78373.6 91 + 84.0683 54584.1 63 + 84.0809 89634.5 104 + 94.0652 64521 75 + 96.0811 110559.1 128 + 97.0757 83090.4 96 + 100.0756 90062 104 + 102.0916 51230.3 59 + 114.0913 177931.8 207 + 134.0717 70747.1 82 + 147.0665 188227 219 + 161.0824 134925.5 157 + 170.0711 93026.9 108 + 172.0873 69448.5 80 + 176.0931 113160.3 131 + 186.0782 61310.2 71 + 188.0931 363337.7 423 + 198.0898 85758.1 99 + 199.0978 132456.6 154 + 200.0941 144699.2 168 + 202.1086 80232.2 93 + 211.0737 211535.8 246 + 225.0894 140119.9 163 + 227.0926 471534.6 549 + 228.1249 88417.9 103 + 238.1091 84790.5 98 + 239.0934 104165.5 121 + 241.1082 594388.6 692 + 253.109 67162.7 78 + 305.1261 118211 137 + 330.1197 65354.7 76 + 331.1288 141670.6 165 + 356.1235 275392.8 320 + 358.1408 394597.3 459 + 371.1359 348805.7 406 + 372.1558 282452.3 329 + 373.1535 117651.6 137 + 383.1356 857392 999 + 385.1519 439876 512 + 394.1391 47999 55 + 396.1413 512207.6 596 + 398.1472 595485.1 693 + 399.1651 518536.3 604 + 400.1634 302702.4 352 + 409.1494 302512.3 352 + 410.1524 835768 973 + 411.164 530403.9 618 + 412.1627 745878.2 869 + 413.1749 235677.5 274 + 414.1787 456696.8 532 + 422.1526 155933.5 181 + 423.1654 247452.9 288 + 424.1638 571268.2 665 + 425.1767 173378.3 202 + 426.1785 532344.8 620 + 435.1651 117540.2 136 + 438.1798 461438 537 + 450.1792 707438.8 824 + 452.1947 456569.3 531 + 453.1958 54133.1 63 + 466.2099 80222 93 + 478.209 156213.8 182 + 481.2097 81125.4 94 + 496.2183 536754.2 625 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005706.txt b/Eawag/MSBNK-Eawag-EQ10005706.txt new file mode 100644 index 00000000000..3004860f615 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005706.txt @@ -0,0 +1,179 @@ +ACCESSION: MSBNK-Eawag-EQ10005706 +RECORD_TITLE: BI-8128; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100057 +CH$NAME: BI-8128 +CH$NAME: WO2022090481, Example I-022 +CH$NAME: (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H38N10O3 +CH$EXACT_MASS: 610.312835076 +CH$SMILES: [H][C@@]12CN(C3=C4N=C(N(C)C4=CC(=N3)N3N=CC4=C(C)N=C(C=C34)C3=C(OC)C=CN=C3)N3CCN(CCOC)CC3)[C@@]([H])(CO1)C2 +CH$IUPAC: InChI=1S/C32H38N10O3/c1-20-23-17-34-42(26(23)14-25(35-20)24-16-33-6-5-28(24)44-4)29-15-27-30(31(36-29)41-18-22-13-21(41)19-45-22)37-32(38(27)2)40-9-7-39(8-10-40)11-12-43-3/h5-6,14-17,21-22H,7-13,18-19H2,1-4H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:163273430 +CH$LINK: INCHIKEY NBILLXVMFPDPPM-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.026 min +MS$FOCUSED_ION: BASE_PEAK 306.1636 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.3201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0532-3649300000-f9db8c56c2323b934756 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0415 C4H5N+ 1 67.0417 -2.71 + 68.0495 C4H6N+ 1 68.0495 -0.26 + 69.0446 C3H5N2+ 1 69.0447 -2.26 + 70.0651 C4H8N+ 1 70.0651 -0.57 + 80.0494 C5H6N+ 1 80.0495 -1.27 + 82.0652 C5H8N+ 1 82.0651 0.8 + 83.0491 C5H7O+ 1 83.0491 -0.57 + 83.0603 C4H7N2+ 1 83.0604 -0.52 + 84.0682 C4H8N2+ 1 84.0682 -0.47 + 93.0446 C5H5N2+ 1 93.0447 -1.28 + 94.0654 C6H8N+ 1 94.0651 2.54 + 100.0757 C5H10NO+ 1 100.0757 0.58 + 105.045 C6H5N2+ 1 105.0447 2.53 + 114.0914 C6H12NO+ 1 114.0913 0.69 + 119.0607 C7H7N2+ 1 119.0604 2.71 + 120.0557 C6H6N3+ 1 120.0556 0.88 + 131.0608 C8H7N2+ 1 131.0604 2.87 + 132.0556 C7H6N3+ 1 132.0556 -0.47 + 134.0714 C7H8N3+ 1 134.0713 0.8 + 142.0525 C9H6N2+ 1 142.0525 -0.16 + 145.0509 C7H5N4+ 1 145.0509 0.45 + 146.0584 C7H6N4+ 1 146.0587 -2.04 + 146.0714 C8H8N3+ 1 146.0713 0.97 + 147.0671 C7H7N4+ 1 147.0665 3.8 + 149.0824 C7H9N4+ 1 149.0822 1.22 + 155.0603 C10H7N2+ 1 155.0604 -0.66 + 156.0553 C9H6N3+ 1 156.0556 -2.28 + 157.0632 C9H7N3+ 1 157.0634 -1.38 + 158.071 C9H8N3+ 1 158.0713 -1.45 + 159.0664 C8H7N4+ 1 159.0665 -0.64 + 161.0821 C8H9N4+ 1 161.0822 -0.61 + 170.0715 C10H8N3+ 1 170.0713 1.42 + 171.0795 C10H9N3+ 1 171.0791 2.41 + 176.0933 C8H10N5+ 1 176.0931 1.41 + 182.0719 C13H10O+ 2 182.0726 -3.96 + 185.0835 C12H11NO+ 1 185.0835 -0.13 + 186.0787 C11H10N2O+ 1 186.0788 -0.27 + 188.0932 C9H10N5+ 1 188.0931 0.82 + 196.0742 C11H8N4+ 1 196.0743 -0.98 + 209.0823 C12H9N4+ 1 209.0822 0.78 + 211.0742 C12H9N3O+ 1 211.074 1.04 + 227.0919 C12H11N4O+ 2 227.0927 -3.48 + 238.1089 C13H12N5+ 2 238.1087 0.7 + 241.1079 C13H13N4O+ 2 241.1084 -2.15 + 253.1088 C14H13N4O+ 2 253.1084 1.6 + 290.1096 C23H14+ 2 290.109 2.02 + 305.1256 C15H13N8+ 2 305.1258 -0.48 + 326.1147 C18H12N7+ 2 326.1149 -0.48 + 331.1294 C18H15N6O+ 2 331.1302 -2.28 + 343.1293 C17H13N9+ 2 343.1288 1.3 + 344.1265 C20H16N4O2+ 3 344.1268 -0.76 + 356.1227 C17H12N10+ 2 356.1241 -3.96 + 358.1412 C19H16N7O+ 3 358.1411 0.35 + 368.1225 C15H14N9O3+ 2 368.1214 3.08 + 370.139 C18H14N10+ 1 370.1397 -1.94 + 381.119 C20H13N8O+ 1 381.1207 -4.45 + 383.1359 C20H15N8O+ 2 383.1363 -1.14 + 385.1509 C20H17N8O+ 1 385.152 -2.7 + 395.1347 C21H15N8O+ 1 395.1363 -4.01 + 397.1507 C21H17N8O+ 1 397.152 -3.35 + 399.1656 C16H19N10O3+ 1 399.1636 4.92 + 409.149 C17H17N10O3+ 1 409.148 2.58 + 412.1649 C21H18N9O+ 3 412.1629 4.86 + 422.1528 C31H20NO+ 2 422.1539 -2.75 + 423.1628 C18H19N10O3+ 2 423.1636 -1.94 + 436.1623 C25H20N6O2+ 2 436.1642 -4.52 + 448.1625 C26H20N6O2+ 2 448.1642 -3.76 + 450.1781 C24H20N9O+ 2 450.1785 -0.95 +PK$NUM_PEAK: 68 +PK$PEAK: m/z int. rel.int. + 67.0415 49280.5 94 + 68.0495 112671.7 214 + 69.0446 130083.1 248 + 70.0651 244844.4 467 + 80.0494 145517.4 277 + 82.0652 334315.9 637 + 83.0491 92288.7 176 + 83.0603 96751.8 184 + 84.0682 93808.4 178 + 93.0446 66796.7 127 + 94.0654 60194.3 114 + 100.0757 81655.1 155 + 105.045 75998 144 + 114.0914 72402.6 138 + 119.0607 59744.7 113 + 120.0557 111726.7 213 + 131.0608 74797.8 142 + 132.0556 55325.3 105 + 134.0714 83146.6 158 + 142.0525 82025.6 156 + 145.0509 60912.5 116 + 146.0584 45076.2 85 + 146.0714 41678.7 79 + 147.0671 307961.2 587 + 149.0824 65324 124 + 155.0603 94948.1 181 + 156.0553 60903.9 116 + 157.0632 55932.4 106 + 158.071 100694.6 192 + 159.0664 70190.5 133 + 161.0821 153990.7 293 + 170.0715 127589.5 243 + 171.0795 139892.5 266 + 176.0933 107343.8 204 + 182.0719 78546.4 149 + 185.0835 113453.1 216 + 186.0787 114059.3 217 + 188.0932 236595.7 451 + 196.0742 86601.5 165 + 209.0823 95230.3 181 + 211.0742 477067.8 910 + 227.0919 471036.3 898 + 238.1089 58747.5 112 + 241.1079 345527.9 659 + 253.1088 122320.4 233 + 290.1096 82716.3 157 + 305.1256 88782.7 169 + 326.1147 82208 156 + 331.1294 83772.3 159 + 343.1293 155059.4 295 + 344.1265 130259.3 248 + 356.1227 357952.6 682 + 358.1412 316390.7 603 + 368.1225 249681.7 476 + 370.139 193523 369 + 381.119 292075.7 557 + 383.1359 523688.9 999 + 385.1509 215685.4 411 + 395.1347 449940.1 858 + 397.1507 321141.6 612 + 399.1656 142708.9 272 + 409.149 266362.4 508 + 412.1649 294051 560 + 422.1528 122480.8 233 + 423.1628 89643.8 171 + 436.1623 215954 411 + 448.1625 83902.1 160 + 450.1781 252308.3 481 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005707.txt b/Eawag/MSBNK-Eawag-EQ10005707.txt new file mode 100644 index 00000000000..8a64762fcb3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005707.txt @@ -0,0 +1,213 @@ +ACCESSION: MSBNK-Eawag-EQ10005707 +RECORD_TITLE: BI-8128; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100057 +CH$NAME: BI-8128 +CH$NAME: WO2022090481, Example I-022 +CH$NAME: (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H38N10O3 +CH$EXACT_MASS: 610.312835076 +CH$SMILES: [H][C@@]12CN(C3=C4N=C(N(C)C4=CC(=N3)N3N=CC4=C(C)N=C(C=C34)C3=C(OC)C=CN=C3)N3CCN(CCOC)CC3)[C@@]([H])(CO1)C2 +CH$IUPAC: InChI=1S/C32H38N10O3/c1-20-23-17-34-42(26(23)14-25(35-20)24-16-33-6-5-28(24)44-4)29-15-27-30(31(36-29)41-18-22-13-21(41)19-45-22)37-32(38(27)2)40-9-7-39(8-10-40)11-12-43-3/h5-6,14-17,21-22H,7-13,18-19H2,1-4H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:163273430 +CH$LINK: INCHIKEY NBILLXVMFPDPPM-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.026 min +MS$FOCUSED_ION: BASE_PEAK 306.1636 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.3201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0cdi-2920000000-7e120b4f538063b33328 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.97 + 66.0337 C4H4N+ 1 66.0338 -1.54 + 67.0417 C4H5N+ 1 67.0417 1.16 + 68.0496 C4H6N+ 1 68.0495 2.1 + 69.0447 C3H5N2+ 1 69.0447 -0.82 + 70.0652 C4H8N+ 1 70.0651 0.84 + 78.0338 C5H4N+ 1 78.0338 0.27 + 79.0292 C4H3N2+ 1 79.0291 1.31 + 79.0419 C5H5N+ 1 79.0417 2.72 + 80.0496 C5H6N+ 1 80.0495 1.68 + 81.0447 C4H5N2+ 1 81.0447 -0.52 + 82.065 C5H8N+ 1 82.0651 -1.81 + 83.0491 C5H7O+ 1 83.0491 -0.02 + 83.0603 C4H7N2+ 1 83.0604 -1.34 + 92.037 C5H4N2+ 1 92.0369 1.17 + 92.0496 C6H6N+ 1 92.0495 1.64 + 93.0446 C5H5N2+ 1 93.0447 -0.87 + 94.0401 C4H4N3+ 1 94.04 1.54 + 96.0445 C5H6NO+ 1 96.0444 1.17 + 104.0497 C7H6N+ 1 104.0495 1.7 + 105.0448 C6H5N2+ 1 105.0447 0.49 + 106.0404 C5H4N3+ 1 106.04 4.42 + 106.0529 C6H6N2+ 1 106.0525 3.6 + 114.0338 C8H4N+ 1 114.0338 -0.07 + 116.0494 C8H6N+ 1 116.0495 -0.44 + 117.0575 C8H7N+ 1 117.0573 1.53 + 118.0402 C6H4N3+ 1 118.04 1.51 + 119.0606 C7H7N2+ 1 119.0604 2 + 120.0445 C7H6NO+ 1 120.0444 1.22 + 120.056 C6H6N3+ 1 120.0556 2.91 + 121.0399 C6H5N2O+ 1 121.0396 2.26 + 128.0493 C9H6N+ 1 128.0495 -1.05 + 129.045 C8H5N2+ 1 129.0447 2.18 + 130.0403 C7H4N3+ 1 130.04 2.55 + 130.053 C8H6N2+ 1 130.0525 3.58 + 130.065 C9H8N+ 1 130.0651 -0.78 + 131.0484 C7H5N3+ 1 131.0478 4.64 + 131.0605 C8H7N2+ 1 131.0604 1.12 + 132.0445 C8H6NO+ 1 132.0444 1.17 + 132.0559 C7H6N3+ 1 132.0556 1.84 + 133.0631 C7H7N3+ 1 133.0634 -2.64 + 134.0715 C7H8N3+ 1 134.0713 1.49 + 141.0447 C9H5N2+ 1 141.0447 -0.39 + 142.0529 C9H6N2+ 1 142.0525 2.42 + 143.0605 C9H7N2+ 1 143.0604 0.6 + 144.0433 C7H4N4+ 1 144.043 1.71 + 144.0558 C8H6N3+ 1 144.0556 1.48 + 145.0514 C7H5N4+ 1 145.0509 3.61 + 146.0584 C7H6N4+ 1 146.0587 -2.04 + 146.0713 C8H8N3+ 1 146.0713 0.45 + 147.0666 C7H7N4+ 1 147.0665 0.58 + 155.0609 C10H7N2+ 1 155.0604 3.38 + 156.055 C9H6N3+ 1 156.0556 -3.85 + 157.0632 C9H7N3+ 1 157.0634 -1.67 + 158.0719 C9H8N3+ 2 158.0713 3.86 + 159.067 C8H7N4+ 1 159.0665 2.81 + 161.0831 C10H11NO+ 1 161.0835 -2.69 + 168.0553 C10H6N3+ 1 168.0556 -2.14 + 169.039 C8H3N5+ 2 169.0383 4.06 + 170.0717 C10H8N3+ 1 170.0713 2.59 + 180.0553 C11H6N3+ 1 180.0556 -1.75 + 182.0726 C13H10O+ 1 182.0726 0.15 + 185.0835 C12H11NO+ 1 185.0835 -0.13 + 186.0779 C11H10N2O+ 2 186.0788 -4.61 + 194.0717 C12H8N3+ 2 194.0713 2.43 + 195.0666 C11H7N4+ 1 195.0665 0.18 + 197.0816 C11H9N4+ 1 197.0822 -2.82 + 199.0979 C11H11N4+ 1 199.0978 0.46 + 206.0716 C13H8N3+ 1 206.0713 1.4 + 209.0831 C12H9N4+ 2 209.0822 4.43 + 210.0656 C12H8N3O+ 2 210.0662 -2.82 + 211.0735 C12H9N3O+ 2 211.074 -2.43 + 219.0667 C13H7N4+ 1 219.0665 0.78 + 227.0928 C12H11N4O+ 1 227.0927 0.49 + 237.0779 C13H9N4O+ 2 237.0771 3.23 + 245.0823 C15H9N4+ 2 245.0822 0.64 + 246.0782 C16H10N2O+ 2 246.0788 -2.38 + 258.0773 C15H8N5+ 1 258.0774 -0.42 + 270.0777 C18H10N2O+ 2 270.0788 -4.11 + 285.0893 C16H9N6+ 2 285.0883 3.29 + 287.1018 C13H13N5O3+ 1 287.1013 1.89 + 299.1029 C17H11N6+ 1 299.104 -3.64 + 326.114 C18H12N7+ 1 326.1149 -2.53 + 356.1239 C17H12N10+ 2 356.1241 -0.61 + 395.1366 C21H15N8O+ 2 395.1363 0.7 +PK$NUM_PEAK: 85 +PK$PEAK: m/z int. rel.int. + 65.0385 53007.8 146 + 66.0337 67452.4 186 + 67.0417 156856.3 432 + 68.0496 137372.1 379 + 69.0447 215639.7 595 + 70.0652 133388.5 368 + 78.0338 81848 225 + 79.0292 93806.2 258 + 79.0419 108567 299 + 80.0496 196867.4 543 + 81.0447 92812.1 256 + 82.065 112565.8 310 + 83.0491 61420.2 169 + 83.0603 79023.9 218 + 92.037 53082.5 146 + 92.0496 44590.2 123 + 93.0446 180818.7 499 + 94.0401 52755.9 145 + 96.0445 58830.5 162 + 104.0497 109322.1 301 + 105.0448 322863.7 891 + 106.0404 94531.6 260 + 106.0529 69616.3 192 + 114.0338 68445.1 188 + 116.0494 119113 328 + 117.0575 92841.2 256 + 118.0402 151032.7 416 + 119.0606 112117.9 309 + 120.0445 105697.3 291 + 120.056 144309.4 398 + 121.0399 116851.6 322 + 128.0493 65812.3 181 + 129.045 174164.3 480 + 130.0403 77602.4 214 + 130.053 48985 135 + 130.065 76424.8 210 + 131.0484 79875.3 220 + 131.0605 184115.4 508 + 132.0445 58059.2 160 + 132.0559 160147.3 441 + 133.0631 55528.3 153 + 134.0715 83286.1 229 + 141.0447 105837.2 292 + 142.0529 249508.6 688 + 143.0605 130603.2 360 + 144.0433 93436.8 257 + 144.0558 94201.7 259 + 145.0514 162803 449 + 146.0584 57441 158 + 146.0713 84590.7 233 + 147.0666 157471.7 434 + 155.0609 342449.4 945 + 156.055 195637.8 539 + 157.0632 101979.2 281 + 158.0719 216326.8 597 + 159.067 95504.5 263 + 161.0831 62549.1 172 + 168.0553 64920.3 179 + 169.039 307828.8 849 + 170.0717 270596.6 746 + 180.0553 90701.3 250 + 182.0726 344328.9 950 + 185.0835 47692.2 131 + 186.0779 53973.3 148 + 194.0717 105575.2 291 + 195.0666 158595.6 437 + 197.0816 161726 446 + 199.0979 80510.8 222 + 206.0716 83986.3 231 + 209.0831 86563.2 238 + 210.0656 361990.8 999 + 211.0735 244641.4 675 + 219.0667 60225.9 166 + 227.0928 117408.7 324 + 237.0779 46828.2 129 + 245.0823 69914.2 192 + 246.0782 90879.6 250 + 258.0773 103887.4 286 + 270.0777 65457.8 180 + 285.0893 135511.8 373 + 287.1018 111655 308 + 299.1029 136152.7 375 + 326.114 121042.6 334 + 356.1239 49840.2 137 + 395.1366 70696.4 195 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005708.txt b/Eawag/MSBNK-Eawag-EQ10005708.txt new file mode 100644 index 00000000000..cae807e11be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005708.txt @@ -0,0 +1,213 @@ +ACCESSION: MSBNK-Eawag-EQ10005708 +RECORD_TITLE: BI-8128; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100057 +CH$NAME: BI-8128 +CH$NAME: WO2022090481, Example I-022 +CH$NAME: (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H38N10O3 +CH$EXACT_MASS: 610.312835076 +CH$SMILES: [H][C@@]12CN(C3=C4N=C(N(C)C4=CC(=N3)N3N=CC4=C(C)N=C(C=C34)C3=C(OC)C=CN=C3)N3CCN(CCOC)CC3)[C@@]([H])(CO1)C2 +CH$IUPAC: InChI=1S/C32H38N10O3/c1-20-23-17-34-42(26(23)14-25(35-20)24-16-33-6-5-28(24)44-4)29-15-27-30(31(36-29)41-18-22-13-21(41)19-45-22)37-32(38(27)2)40-9-7-39(8-10-40)11-12-43-3/h5-6,14-17,21-22H,7-13,18-19H2,1-4H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:163273430 +CH$LINK: INCHIKEY NBILLXVMFPDPPM-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.026 min +MS$FOCUSED_ION: BASE_PEAK 306.1636 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.3201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a59-4900000000-73bac5e5bde7be687551 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 1.26 + 66.0338 C4H4N+ 1 66.0338 -0.16 + 67.029 C3H3N2+ 1 67.0291 -0.74 + 67.0417 C4H5N+ 1 67.0417 0.7 + 68.0495 C4H6N+ 1 68.0495 0.08 + 69.0448 C3H5N2+ 1 69.0447 0.51 + 70.0651 C4H8N+ 1 70.0651 -1.01 + 75.0231 C6H3+ 1 75.0229 1.71 + 76.0181 C5H2N+ 1 76.0182 -0.43 + 77.0387 C6H5+ 1 77.0386 0.98 + 78.0336 C5H4N+ 1 78.0338 -2.27 + 79.029 C4H3N2+ 1 79.0291 -0.52 + 79.0417 C5H5N+ 1 79.0417 0.89 + 80.0494 C5H6N+ 1 80.0495 -0.98 + 81.0448 C4H5N2+ 1 81.0447 1.18 + 83.0602 C4H7N2+ 1 83.0604 -1.99 + 88.018 C6H2N+ 1 88.0182 -2.34 + 88.031 C7H4+ 1 88.0308 2.57 + 89.0387 C7H5+ 1 89.0386 1.3 + 90.0338 C6H4N+ 1 90.0338 0.25 + 91.0291 C5H3N2+ 1 91.0291 0.07 + 91.0418 C6H5N+ 1 91.0417 2.13 + 91.054 C7H7+ 1 91.0542 -2.43 + 92.0366 C5H4N2+ 1 92.0369 -3.22 + 92.0495 C6H6N+ 1 92.0495 0.31 + 93.0447 C5H5N2+ 1 93.0447 0.19 + 94.0399 C4H4N3+ 1 94.04 -0.49 + 95.049 C6H7O+ 1 95.0491 -1.59 + 102.0339 C7H4N+ 1 102.0338 1.18 + 103.0414 C7H5N+ 1 103.0417 -2.52 + 104.0368 C6H4N2+ 1 104.0369 -0.84 + 104.0493 C7H6N+ 1 104.0495 -1.31 + 105.0447 C6H5N2+ 1 105.0447 -0.67 + 106.04 C5H4N3+ 1 106.04 0.24 + 106.0528 C6H6N2+ 1 106.0525 2.23 + 114.0339 C8H4N+ 1 114.0338 0.86 + 115.0417 C8H5N+ 1 115.0417 0.6 + 117.0448 C7H5N2+ 1 117.0447 0.25 + 117.0575 C8H7N+ 1 117.0573 1.66 + 118.0399 C6H4N3+ 1 118.04 -0.3 + 119.0604 C7H7N2+ 1 119.0604 0.02 + 120.0557 C6H6N3+ 1 120.0556 0.75 + 121.0399 C6H5N2O+ 1 121.0396 1.94 + 127.042 C9H5N+ 1 127.0417 3.07 + 128.0494 C9H6N+ 1 128.0495 -0.57 + 130.0399 C7H4N3+ 1 130.04 -0.38 + 130.052 C8H6N2+ 1 130.0525 -4.16 + 132.044 C8H6NO+ 1 132.0444 -3.11 + 132.0558 C7H6N3+ 1 132.0556 1.26 + 132.0677 C8H8N2+ 1 132.0682 -3.96 + 134.06 C8H8NO+ 1 134.06 -0.31 + 135.0553 C7H7N2O+ 1 135.0553 -0.05 + 140.0497 C10H6N+ 1 140.0495 1.32 + 141.0449 C9H5N2+ 1 141.0447 1.45 + 142.0523 C9H6N2+ 1 142.0525 -1.88 + 143.0481 C8H5N3+ 1 143.0478 2.44 + 143.0604 C9H7N2+ 1 143.0604 0.28 + 144.0432 C7H4N4+ 1 144.043 1.08 + 144.0559 C8H6N3+ 1 144.0556 2.11 + 145.0507 C7H5N4+ 1 145.0509 -1.02 + 147.0669 C7H7N4+ 1 147.0665 2.24 + 153.0448 C10H5N2+ 1 153.0447 0.6 + 154.04 C9H4N3+ 1 154.04 0.23 + 155.0606 C10H7N2+ 1 155.0604 1.21 + 157.0636 C9H7N3+ 1 157.0634 0.95 + 158.0715 C9H8N3+ 1 158.0713 1.54 + 165.0451 C11H5N2+ 1 165.0447 2.56 + 167.0474 C10H5N3+ 1 167.0478 -2.26 + 168.0554 C10H6N3+ 1 168.0556 -1.05 + 169.0383 C8H3N5+ 1 169.0383 0 + 170.0719 C10H8N3+ 2 170.0713 3.93 + 171.0795 C10H9N3+ 1 171.0791 2.23 + 180.0553 C11H6N3+ 1 180.0556 -1.92 + 194.0714 C12H8N3+ 1 194.0713 0.85 + 195.0668 C11H7N4+ 1 195.0665 1.19 + 196.074 C11H8N4+ 1 196.0743 -1.68 + 197.0827 C11H9N4+ 2 197.0822 2.53 + 204.0565 C13H6N3+ 2 204.0556 4.23 + 205.0502 C12H5N4+ 1 205.0509 -3.2 + 209.0829 C12H9N4+ 2 209.0822 3.33 + 210.0671 C12H8N3O+ 2 210.0662 4.3 + 219.0662 C13H7N4+ 1 219.0665 -1.52 + 245.0826 C15H9N4+ 2 245.0822 1.57 + 246.0785 C16H10N2O+ 2 246.0788 -0.89 + 270.0775 C18H10N2O+ 2 270.0788 -4.68 +PK$NUM_PEAK: 85 +PK$PEAK: m/z int. rel.int. + 65.0387 197132.5 426 + 66.0338 151150.1 326 + 67.029 90036.9 194 + 67.0417 174241.8 376 + 68.0495 127624.5 276 + 69.0448 141637.2 306 + 70.0651 43007.4 93 + 75.0231 65967.4 142 + 76.0181 74159.3 160 + 77.0387 96813.6 209 + 78.0336 248642 537 + 79.029 173418.2 375 + 79.0417 132697 286 + 80.0494 245611.3 531 + 81.0448 109950.8 237 + 83.0602 70602.5 152 + 88.018 73676.6 159 + 88.031 58538.9 126 + 89.0387 156723.6 338 + 90.0338 155696.3 336 + 91.0291 130714.7 282 + 91.0418 88285.7 190 + 91.054 77338.2 167 + 92.0366 102228.7 221 + 92.0495 130242.6 281 + 93.0447 163188.9 352 + 94.0399 63078.2 136 + 95.049 110478.7 238 + 102.0339 88431.8 191 + 103.0414 71945.9 155 + 104.0368 101909.6 220 + 104.0493 281959.8 609 + 105.0447 343846.4 743 + 106.04 133501.5 288 + 106.0528 52329.8 113 + 114.0339 372744 806 + 115.0417 167613.1 362 + 117.0448 139804.2 302 + 117.0575 125268.7 270 + 118.0399 203126.8 439 + 119.0604 66433.8 143 + 120.0557 145659.3 315 + 121.0399 197315.9 426 + 127.042 62953.1 136 + 128.0494 195337.5 422 + 130.0399 133679.5 289 + 130.052 73808.9 159 + 132.044 98380.6 212 + 132.0558 118181.6 255 + 132.0677 39311.4 85 + 134.06 108015.5 233 + 135.0553 83612 180 + 140.0497 126306 273 + 141.0449 164592.8 355 + 142.0523 372659 805 + 143.0481 39721.2 85 + 143.0604 165792.8 358 + 144.0432 73734.9 159 + 144.0559 117007.1 253 + 145.0507 112092.2 242 + 147.0669 72658.8 157 + 153.0448 145163.7 313 + 154.04 101412.4 219 + 155.0606 461934.2 999 + 157.0636 122078.2 264 + 158.0715 183281.2 396 + 165.0451 149289.3 322 + 167.0474 118460.7 256 + 168.0554 134229.1 290 + 169.0383 321407.5 695 + 170.0719 290108.3 627 + 171.0795 113263.1 244 + 180.0553 285453.4 617 + 194.0714 176787.3 382 + 195.0668 91182.5 197 + 196.074 75207 162 + 197.0827 68806.6 148 + 204.0565 109718.1 237 + 205.0502 93877.5 203 + 209.0829 63604.7 137 + 210.0671 142372.2 307 + 219.0662 131055 283 + 245.0826 65511.2 141 + 246.0785 84805.2 183 + 270.0775 77404.9 167 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005709.txt b/Eawag/MSBNK-Eawag-EQ10005709.txt new file mode 100644 index 00000000000..6399033c114 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005709.txt @@ -0,0 +1,205 @@ +ACCESSION: MSBNK-Eawag-EQ10005709 +RECORD_TITLE: BI-8128; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100057 +CH$NAME: BI-8128 +CH$NAME: WO2022090481, Example I-022 +CH$NAME: (1R,4R)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H38N10O3 +CH$EXACT_MASS: 610.312835076 +CH$SMILES: [H][C@@]12CN(C3=C4N=C(N(C)C4=CC(=N3)N3N=CC4=C(C)N=C(C=C34)C3=C(OC)C=CN=C3)N3CCN(CCOC)CC3)[C@@]([H])(CO1)C2 +CH$IUPAC: InChI=1S/C32H38N10O3/c1-20-23-17-34-42(26(23)14-25(35-20)24-16-33-6-5-28(24)44-4)29-15-27-30(31(36-29)41-18-22-13-21(41)19-45-22)37-32(38(27)2)40-9-7-39(8-10-40)11-12-43-3/h5-6,14-17,21-22H,7-13,18-19H2,1-4H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:163273430 +CH$LINK: INCHIKEY NBILLXVMFPDPPM-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.026 min +MS$FOCUSED_ION: BASE_PEAK 306.1636 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.3201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-06vr-5900000000-da0e7428893edad55401 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.67 + 66.0339 C4H4N+ 1 66.0338 0.54 + 67.0292 C3H3N2+ 1 67.0291 1.54 + 67.0415 C4H5N+ 1 67.0417 -1.57 + 68.0493 C4H6N+ 1 68.0495 -1.94 + 69.0448 C3H5N2+ 1 69.0447 1.5 + 75.023 C6H3+ 1 75.0229 1.51 + 76.0181 C5H2N+ 1 76.0182 -0.43 + 77.026 C5H3N+ 1 77.026 -0.17 + 77.0387 C6H5+ 1 77.0386 1.18 + 78.0339 C5H4N+ 1 78.0338 0.37 + 79.0291 C4H3N2+ 1 79.0291 0.25 + 79.0418 C5H5N+ 1 79.0417 1.28 + 80.0497 C5H6N+ 1 80.0495 2.35 + 81.0448 C4H5N2+ 1 81.0447 0.8 + 88.0182 C6H2N+ 1 88.0182 0.27 + 88.031 C7H4+ 1 88.0308 2.57 + 89.0387 C7H5+ 1 89.0386 1.04 + 90.034 C6H4N+ 1 90.0338 2.03 + 91.0292 C5H3N2+ 1 91.0291 1.83 + 91.0417 C6H5N+ 1 91.0417 0.87 + 91.0543 C7H7+ 1 91.0542 1.09 + 92.0372 C5H4N2+ 1 92.0369 3.58 + 92.0492 C6H6N+ 1 92.0495 -3 + 93.0448 C5H5N2+ 1 93.0447 1.18 + 94.0403 C4H4N3+ 1 94.04 3 + 95.0491 C6H7O+ 1 95.0491 -0.47 + 96.0447 C5H6NO+ 1 96.0444 3.4 + 102.0338 C7H4N+ 1 102.0338 -0.54 + 103.0292 C6H3N2+ 1 103.0291 1.66 + 103.042 C7H5N+ 1 103.0417 3.26 + 104.037 C6H4N2+ 1 104.0369 0.99 + 104.0497 C7H6N+ 1 104.0495 1.92 + 105.0449 C6H5N2+ 1 105.0447 1.73 + 106.0404 C5H4N3+ 1 106.04 3.98 + 114.0339 C8H4N+ 1 114.0338 1 + 115.0416 C8H5N+ 1 115.0417 -0.52 + 116.0498 C8H6N+ 1 116.0495 3.04 + 117.0448 C7H5N2+ 1 117.0447 0.97 + 117.0577 C8H7N+ 1 117.0573 3.22 + 118.0399 C6H4N3+ 1 118.04 -0.94 + 119.0605 C7H7N2+ 1 119.0604 1.43 + 120.0445 C7H6NO+ 1 120.0444 0.71 + 120.0553 C6H6N3+ 1 120.0556 -2.62 + 121.0396 C6H5N2O+ 1 121.0396 -0.14 + 127.042 C9H5N+ 1 127.0417 2.53 + 128.0498 C9H6N+ 1 128.0495 2.29 + 129.045 C8H5N2+ 1 129.0447 2.07 + 130.0401 C7H4N3+ 1 130.04 0.91 + 130.0653 C9H8N+ 1 130.0651 0.98 + 131.0602 C8H7N2+ 1 131.0604 -1.56 + 132.0445 C8H6NO+ 1 132.0444 0.59 + 132.056 C7H6N3+ 1 132.0556 2.53 + 134.0603 C8H8NO+ 1 134.06 1.74 + 135.055 C7H7N2O+ 1 135.0553 -2.43 + 139.0293 C9H3N2+ 1 139.0291 1.78 + 140.0372 C9H4N2+ 1 140.0369 1.99 + 140.0498 C10H6N+ 1 140.0495 2.41 + 141.0451 C9H5N2+ 1 141.0447 2.42 + 142.0525 C9H6N2+ 1 142.0525 -0.7 + 143.0479 C8H5N3+ 1 143.0478 0.94 + 143.0605 C9H7N2+ 1 143.0604 0.82 + 144.0434 C7H4N4+ 1 144.043 2.45 + 144.0561 C8H6N3+ 1 144.0556 2.96 + 145.051 C7H5N4+ 1 145.0509 0.98 + 153.045 C10H5N2+ 1 153.0447 1.6 + 154.0396 C9H4N3+ 1 154.04 -2.15 + 155.0604 C10H7N2+ 1 155.0604 0.23 + 156.0554 C9H6N3+ 1 156.0556 -1.5 + 165.0444 C11H5N2+ 1 165.0447 -1.78 + 166.0527 C11H6N2+ 1 166.0525 1.09 + 167.0476 C10H5N3+ 1 167.0478 -0.98 + 168.0556 C10H6N3+ 1 168.0556 -0.14 + 169.038 C8H3N5+ 1 169.0383 -1.89 + 180.0555 C11H6N3+ 1 180.0556 -0.56 + 204.0554 C13H6N3+ 1 204.0556 -1 + 205.0502 C12H5N4+ 1 205.0509 -3.13 + 219.0666 C13H7N4+ 1 219.0665 0.3 + 229.0521 C16H7NO+ 1 229.0522 -0.6 + 231.0663 C14H7N4+ 1 231.0665 -0.97 + 258.0781 C15H8N5+ 2 258.0774 2.54 +PK$NUM_PEAK: 81 +PK$PEAK: m/z int. rel.int. + 65.0386 160134.2 264 + 66.0339 147913.9 244 + 67.0292 108661.7 179 + 67.0415 187086.2 308 + 68.0493 89730.9 148 + 69.0448 126372 208 + 75.023 172490.8 284 + 76.0181 220790.2 364 + 77.026 68980.6 113 + 77.0387 143952.2 237 + 78.0339 384949.2 635 + 79.0291 148169.8 244 + 79.0418 147120.4 242 + 80.0497 137369.3 226 + 81.0448 119368 197 + 88.0182 236391.5 390 + 88.031 49823 82 + 89.0387 357591 590 + 90.034 169446.2 279 + 91.0292 121854.2 201 + 91.0417 148425.9 245 + 91.0543 74045 122 + 92.0372 186227.5 307 + 92.0492 103007.9 170 + 93.0448 159135.7 262 + 94.0403 68917.1 113 + 95.0491 175173 289 + 96.0447 254787.4 420 + 102.0338 125810.5 207 + 103.0292 100830.4 166 + 103.042 87735.5 144 + 104.037 75617.6 124 + 104.0497 224728.9 371 + 105.0449 322293.9 532 + 106.0404 44683.7 73 + 114.0339 604981.5 999 + 115.0416 176277.8 291 + 116.0498 198551.8 327 + 117.0448 154984.3 255 + 117.0577 138396.9 228 + 118.0399 153664.4 253 + 119.0605 60642.4 100 + 120.0445 112526.2 185 + 120.0553 63402.6 104 + 121.0396 143516.8 236 + 127.042 129663.8 214 + 128.0498 180867.9 298 + 129.045 450936.6 744 + 130.0401 184444.1 304 + 130.0653 61947.8 102 + 131.0602 123469.9 203 + 132.0445 80006.2 132 + 132.056 100195.8 165 + 134.0603 51363.2 84 + 135.055 58371.7 96 + 139.0293 77049.6 127 + 140.0372 79778.6 131 + 140.0498 150908.9 249 + 141.0451 172383.6 284 + 142.0525 272132.8 449 + 143.0479 55514.9 91 + 143.0605 149682.8 247 + 144.0434 83607.4 138 + 144.0561 87882 145 + 145.051 60931.6 100 + 153.045 203680 336 + 154.0396 99274.6 163 + 155.0604 359882.3 594 + 156.0554 112408.5 185 + 165.0444 133157.5 219 + 166.0527 102238.2 168 + 167.0476 93302.1 154 + 168.0556 127730.9 210 + 169.038 234886.3 387 + 180.0555 210337.1 347 + 204.0554 172340.6 284 + 205.0502 107716.2 177 + 219.0666 106367.1 175 + 229.0521 83104.6 137 + 231.0663 112511.9 185 + 258.0781 66223.2 109 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005901.txt b/Eawag/MSBNK-Eawag-EQ10005901.txt new file mode 100644 index 00000000000..2660ad71cac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005901.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10005901 +RECORD_TITLE: BI-4576; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100059 +CH$NAME: BI-4576 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H18N6 +CH$EXACT_MASS: 318.159294576 +CH$SMILES: C1CCC(CC1)N1C2=C(C=NC=C2)N=C1C1=CN2C=CN=C2C=N1 +CH$IUPAC: InChI=1S/C18H18N6/c1-2-4-13(5-3-1)24-16-6-7-19-10-14(16)22-18(24)15-12-23-9-8-20-17(23)11-21-15/h6-13H,1-5H2 +CH$LINK: INCHIKEY AGLHMUXPZLHDTC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-347 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 319.1663 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1666 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0009000000-44291a001bb709fab63b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 237.0883 C12H9N6+ 1 237.0883 -0.13 + 319.1665 C18H19N6+ 1 319.1666 -0.33 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 237.0883 30355656 21 + 319.1665 1403964544 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005902.txt b/Eawag/MSBNK-Eawag-EQ10005902.txt new file mode 100644 index 00000000000..08482efa480 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005902.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10005902 +RECORD_TITLE: BI-4576; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100059 +CH$NAME: BI-4576 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H18N6 +CH$EXACT_MASS: 318.159294576 +CH$SMILES: C1CCC(CC1)N1C2=C(C=NC=C2)N=C1C1=CN2C=CN=C2C=N1 +CH$IUPAC: InChI=1S/C18H18N6/c1-2-4-13(5-3-1)24-16-6-7-19-10-14(16)22-18(24)15-12-23-9-8-20-17(23)11-21-15/h6-13H,1-5H2 +CH$LINK: INCHIKEY AGLHMUXPZLHDTC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-347 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 319.1663 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1666 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kr-0098000000-bb7fc221cb98bb1c002f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 237.0883 C12H9N6+ 1 237.0883 0 + 319.1666 C18H19N6+ 1 319.1666 0.15 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 237.0883 680087232 999 + 319.1666 633720640 930 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005903.txt b/Eawag/MSBNK-Eawag-EQ10005903.txt new file mode 100644 index 00000000000..863b41309d5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005903.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10005903 +RECORD_TITLE: BI-4576; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100059 +CH$NAME: BI-4576 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H18N6 +CH$EXACT_MASS: 318.159294576 +CH$SMILES: C1CCC(CC1)N1C2=C(C=NC=C2)N=C1C1=CN2C=CN=C2C=N1 +CH$IUPAC: InChI=1S/C18H18N6/c1-2-4-13(5-3-1)24-16-6-7-19-10-14(16)22-18(24)15-12-23-9-8-20-17(23)11-21-15/h6-13H,1-5H2 +CH$LINK: INCHIKEY AGLHMUXPZLHDTC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-347 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 319.1663 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1666 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0090000000-4d83328909d7c08194f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 237.0883 C12H9N6+ 1 237.0883 -0.2 + 319.1668 C18H19N6+ 1 319.1666 0.72 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 237.0883 1260895488 999 + 319.1668 42834628 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005904.txt b/Eawag/MSBNK-Eawag-EQ10005904.txt new file mode 100644 index 00000000000..58cd7bef3e4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005904.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10005904 +RECORD_TITLE: BI-4576; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100059 +CH$NAME: BI-4576 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H18N6 +CH$EXACT_MASS: 318.159294576 +CH$SMILES: C1CCC(CC1)N1C2=C(C=NC=C2)N=C1C1=CN2C=CN=C2C=N1 +CH$IUPAC: InChI=1S/C18H18N6/c1-2-4-13(5-3-1)24-16-6-7-19-10-14(16)22-18(24)15-12-23-9-8-20-17(23)11-21-15/h6-13H,1-5H2 +CH$LINK: INCHIKEY AGLHMUXPZLHDTC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-347 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 319.1663 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1666 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0090000000-873fb90760fa1d0bb7b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.87 + 83.0854 C6H11+ 1 83.0855 -1.87 + 210.0775 C11H8N5+ 1 210.0774 0.51 + 237.0883 C12H9N6+ 1 237.0883 -0.07 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.0542 9021681 7 + 83.0854 3489446.5 2 + 210.0775 31269746 26 + 237.0883 1167310336 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005905.txt b/Eawag/MSBNK-Eawag-EQ10005905.txt new file mode 100644 index 00000000000..b5c53a1dc55 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005905.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10005905 +RECORD_TITLE: BI-4576; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100059 +CH$NAME: BI-4576 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H18N6 +CH$EXACT_MASS: 318.159294576 +CH$SMILES: C1CCC(CC1)N1C2=C(C=NC=C2)N=C1C1=CN2C=CN=C2C=N1 +CH$IUPAC: InChI=1S/C18H18N6/c1-2-4-13(5-3-1)24-16-6-7-19-10-14(16)22-18(24)15-12-23-9-8-20-17(23)11-21-15/h6-13H,1-5H2 +CH$LINK: INCHIKEY AGLHMUXPZLHDTC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-347 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 319.1663 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1666 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0090000000-05713250fbcca74200de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.79 + 66.034 C4H4N+ 1 66.0338 2.04 + 69.0448 C3H5N2+ 1 69.0447 1.06 + 83.0855 C6H11+ 1 83.0855 -0.22 + 93.0446 C5H5N2+ 1 93.0447 -1.04 + 132.0554 C7H6N3+ 1 132.0556 -1.98 + 144.0558 C8H6N3+ 1 144.0556 0.95 + 145.0507 C7H5N4+ 1 145.0509 -1.23 + 158.0589 C8H6N4+ 1 158.0587 1.56 + 159.0666 C8H7N4+ 1 159.0665 0.41 + 169.0507 C9H5N4+ 1 169.0509 -0.83 + 170.0591 C9H6N4+ 1 170.0587 2.15 + 183.067 C10H7N4+ 1 183.0665 2.51 + 209.0695 C11H7N5+ 1 209.0696 -0.3 + 210.0775 C11H8N5+ 1 210.0774 0.44 + 237.0884 C12H9N6+ 1 237.0883 0.19 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 55.0543 15725799 21 + 66.034 4432025 5 + 69.0448 3210010.2 4 + 83.0855 2787374 3 + 93.0446 10038924 13 + 132.0554 6222354 8 + 144.0558 24865538 33 + 145.0507 6351855 8 + 158.0589 6231029.5 8 + 159.0666 3752188 5 + 169.0507 7313511 9 + 170.0591 3568550 4 + 183.067 24023816 32 + 209.0695 5428587 7 + 210.0775 155080800 207 + 237.0884 745320832 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005906.txt b/Eawag/MSBNK-Eawag-EQ10005906.txt new file mode 100644 index 00000000000..155b88c8f94 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005906.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10005906 +RECORD_TITLE: BI-4576; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100059 +CH$NAME: BI-4576 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H18N6 +CH$EXACT_MASS: 318.159294576 +CH$SMILES: C1CCC(CC1)N1C2=C(C=NC=C2)N=C1C1=CN2C=CN=C2C=N1 +CH$IUPAC: InChI=1S/C18H18N6/c1-2-4-13(5-3-1)24-16-6-7-19-10-14(16)22-18(24)15-12-23-9-8-20-17(23)11-21-15/h6-13H,1-5H2 +CH$LINK: INCHIKEY AGLHMUXPZLHDTC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-347 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 319.1663 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1666 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01p9-1490000000-f12a9935f750d8f7dbb0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.6 + 66.0338 C4H4N+ 1 66.0338 -0.85 + 69.0449 C3H5N2+ 1 69.0447 1.83 + 93.0447 C5H5N2+ 1 93.0447 -0.63 + 104.0365 C6H4N2+ 1 104.0369 -4.14 + 117.0447 C7H5N2+ 1 117.0447 0.18 + 118.04 C6H4N3+ 1 118.04 0.48 + 119.0478 C6H5N3+ 1 119.0478 0.42 + 120.0555 C6H6N3+ 1 120.0556 -1.28 + 132.0556 C7H6N3+ 1 132.0556 -0.13 + 144.0554 C8H6N3+ 1 144.0556 -1.27 + 145.0507 C7H5N4+ 1 145.0509 -1.34 + 156.0555 C9H6N3+ 1 156.0556 -0.52 + 158.0588 C8H6N4+ 1 158.0587 0.69 + 159.067 C8H7N4+ 1 159.0665 2.9 + 169.0506 C9H5N4+ 1 169.0509 -1.55 + 170.0582 C9H6N4+ 1 170.0587 -3.14 + 182.0587 C10H6N4+ 1 182.0587 0.08 + 183.0666 C10H7N4+ 1 183.0665 0.34 + 196.0622 C10H6N5+ 1 196.0618 2.31 + 209.0691 C11H7N5+ 1 209.0696 -2.49 + 210.0774 C11H8N5+ 1 210.0774 0 + 236.0807 C12H8N6+ 1 236.0805 0.89 + 237.0883 C12H9N6+ 1 237.0883 0 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 55.0542 25209092 69 + 66.0338 22068176 60 + 69.0449 11561753 31 + 93.0447 32735476 89 + 104.0365 10067534 27 + 117.0447 4400470 12 + 118.04 7303345 20 + 119.0478 7130314 19 + 120.0555 3590473.5 9 + 132.0556 37383464 102 + 144.0554 46116772 126 + 145.0507 23324172 63 + 156.0555 22587286 61 + 158.0588 21098668 57 + 159.067 11107132 30 + 169.0506 17087978 46 + 170.0582 11485448 31 + 182.0587 7714596.5 21 + 183.0666 68398288 187 + 196.0622 5968243 16 + 209.0691 10672666 29 + 210.0774 249367696 683 + 236.0807 4032219 11 + 237.0883 364260704 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005907.txt b/Eawag/MSBNK-Eawag-EQ10005907.txt new file mode 100644 index 00000000000..7169e9411aa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005907.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10005907 +RECORD_TITLE: BI-4576; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100059 +CH$NAME: BI-4576 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H18N6 +CH$EXACT_MASS: 318.159294576 +CH$SMILES: C1CCC(CC1)N1C2=C(C=NC=C2)N=C1C1=CN2C=CN=C2C=N1 +CH$IUPAC: InChI=1S/C18H18N6/c1-2-4-13(5-3-1)24-16-6-7-19-10-14(16)22-18(24)15-12-23-9-8-20-17(23)11-21-15/h6-13H,1-5H2 +CH$LINK: INCHIKEY AGLHMUXPZLHDTC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-347 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 319.1663 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1666 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05o0-3900000000-7eea68c7e48dd08deea4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 -0.41 + 55.0543 C4H7+ 1 55.0542 0.86 + 56.0494 C3H6N+ 1 56.0495 -1.29 + 64.0183 C4H2N+ 1 64.0182 2.69 + 66.0338 C4H4N+ 1 66.0338 -0.16 + 67.0417 C4H5N+ 1 67.0417 0.82 + 69.0448 C3H5N2+ 1 69.0447 0.73 + 77.026 C5H3N+ 1 77.026 -0.07 + 78.0339 C5H4N+ 1 78.0338 0.46 + 80.0369 C4H4N2+ 1 80.0369 -0.38 + 92.0369 C5H4N2+ 1 92.0369 0.43 + 93.0447 C5H5N2+ 1 93.0447 0.11 + 94.0527 C5H6N2+ 1 94.0525 1.51 + 103.0291 C6H3N2+ 1 103.0291 0.54 + 104.0369 C6H4N2+ 1 104.0369 0.48 + 105.0451 C6H5N2+ 1 105.0447 3.83 + 117.0448 C7H5N2+ 1 117.0447 0.51 + 118.04 C6H4N3+ 1 118.04 0.16 + 119.0477 C6H5N3+ 1 119.0478 -0.47 + 120.056 C6H6N3+ 1 120.0556 3.42 + 129.0441 C8H5N2+ 1 129.0447 -4.56 + 130.0402 C7H4N3+ 1 130.04 1.96 + 132.0556 C7H6N3+ 1 132.0556 -0.13 + 144.0557 C8H6N3+ 1 144.0556 0.31 + 145.0509 C7H5N4+ 1 145.0509 0.45 + 156.0557 C9H6N3+ 1 156.0556 0.36 + 158.0588 C8H6N4+ 1 158.0587 0.69 + 159.0663 C8H7N4+ 1 159.0665 -1.51 + 169.051 C9H5N4+ 1 169.0509 0.71 + 170.0582 C9H6N4+ 1 170.0587 -2.69 + 182.0587 C10H6N4+ 1 182.0587 -0.26 + 183.0666 C10H7N4+ 1 183.0665 0.42 + 209.0694 C11H7N5+ 1 209.0696 -0.96 + 210.0777 C11H8N5+ 1 210.0774 1.09 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 52.0182 2850044.2 49 + 55.0543 19875254 342 + 56.0494 5477804.5 94 + 64.0183 2555974.5 44 + 66.0338 53386812 920 + 67.0417 4009918.2 69 + 69.0448 8110230 139 + 77.026 4863541 83 + 78.0339 14240713 245 + 80.0369 10275272 177 + 92.0369 7181262.5 123 + 93.0447 34114660 588 + 94.0527 5631753.5 97 + 103.0291 2293559.5 39 + 104.0369 40385652 696 + 105.0451 18819060 324 + 117.0448 6034934 104 + 118.04 17796100 306 + 119.0477 16701293 287 + 120.056 2759190.2 47 + 129.0441 11299697 194 + 130.0402 5593943 96 + 132.0556 57950520 999 + 144.0557 24997140 430 + 145.0509 28087682 484 + 156.0557 51924512 895 + 158.0588 35027956 603 + 159.0663 4451154 76 + 169.051 25061030 432 + 170.0582 6282961 108 + 182.0587 21185412 365 + 183.0666 41100872 708 + 209.0694 7538422 129 + 210.0777 37112588 639 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005908.txt b/Eawag/MSBNK-Eawag-EQ10005908.txt new file mode 100644 index 00000000000..dad34959b1b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005908.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ10005908 +RECORD_TITLE: BI-4576; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100059 +CH$NAME: BI-4576 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H18N6 +CH$EXACT_MASS: 318.159294576 +CH$SMILES: C1CCC(CC1)N1C2=C(C=NC=C2)N=C1C1=CN2C=CN=C2C=N1 +CH$IUPAC: InChI=1S/C18H18N6/c1-2-4-13(5-3-1)24-16-6-7-19-10-14(16)22-18(24)15-12-23-9-8-20-17(23)11-21-15/h6-13H,1-5H2 +CH$LINK: INCHIKEY AGLHMUXPZLHDTC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-347 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 319.1663 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1666 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ldl-7900000000-3bea686c675c67045457 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.99 + 52.0182 C3H2N+ 1 52.0182 0.61 + 55.0542 C4H7+ 1 55.0542 0.31 + 56.0494 C3H6N+ 1 56.0495 -0.88 + 63.023 C5H3+ 1 63.0229 1.1 + 64.0182 C4H2N+ 1 64.0182 0.18 + 65.0259 C4H3N+ 1 65.026 -1.63 + 66.0338 C4H4N+ 1 66.0338 -0.62 + 67.0292 C3H3N2+ 1 67.0291 1.43 + 67.0418 C4H5N+ 1 67.0417 1.73 + 69.0448 C3H5N2+ 1 69.0447 0.73 + 76.018 C5H2N+ 1 76.0182 -2.84 + 77.026 C5H3N+ 1 77.026 0.42 + 78.0338 C5H4N+ 1 78.0338 -0.12 + 79.0291 C4H3N2+ 1 79.0291 0.83 + 79.0417 C5H5N+ 1 79.0417 0.79 + 80.0368 C4H4N2+ 1 80.0369 -0.95 + 91.0292 C5H3N2+ 1 91.0291 1.16 + 92.0369 C5H4N2+ 1 92.0369 0.18 + 93.0446 C5H5N2+ 1 93.0447 -1.04 + 94.0525 C5H6N2+ 1 94.0525 -0.68 + 102.0335 C7H4N+ 1 102.0338 -3.38 + 103.0288 C6H3N2+ 1 103.0291 -2.79 + 104.0368 C6H4N2+ 1 104.0369 -0.84 + 105.0447 C6H5N2+ 1 105.0447 -0.31 + 118.0399 C6H4N3+ 1 118.04 -0.88 + 119.0479 C6H5N3+ 1 119.0478 0.49 + 129.0446 C8H5N2+ 1 129.0447 -0.65 + 130.0401 C7H4N3+ 1 130.04 0.67 + 132.0555 C7H6N3+ 1 132.0556 -1.05 + 142.0401 C8H4N3+ 1 142.04 0.72 + 144.0557 C8H6N3+ 1 144.0556 0.31 + 145.0511 C7H5N4+ 1 145.0509 1.61 + 156.0555 C9H6N3+ 1 156.0556 -0.72 + 157.0505 C8H5N4+ 1 157.0509 -2.14 + 158.0587 C8H6N4+ 1 158.0587 0.21 + 169.051 C9H5N4+ 1 169.0509 0.8 + 182.0582 C10H6N4+ 1 182.0587 -2.86 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 51.0229 2942221.8 51 + 52.0182 7534076.5 131 + 55.0542 15853442 277 + 56.0494 2470846 43 + 63.023 3016241 52 + 64.0182 9131584 159 + 65.0259 4629207.5 80 + 66.0338 47376716 828 + 67.0292 2523286 44 + 67.0418 4920484.5 86 + 69.0448 5892575 103 + 76.018 6338246.5 110 + 77.026 18573370 324 + 78.0338 33284402 581 + 79.0291 5430644.5 94 + 79.0417 2886790.5 50 + 80.0368 14637624 255 + 91.0292 3925469.5 68 + 92.0369 21649080 378 + 93.0446 25428422 444 + 94.0525 2461591.8 43 + 102.0335 4682558.5 81 + 103.0288 6469331 113 + 104.0368 57135376 999 + 105.0447 23153114 404 + 118.0399 16588602 290 + 119.0479 24675202 431 + 129.0446 14325584 250 + 130.0401 14151096 247 + 132.0555 29702354 519 + 142.0401 3346225.8 58 + 144.0557 8413825 147 + 145.0511 20499350 358 + 156.0555 20880938 365 + 157.0505 4809723 84 + 158.0587 19304622 337 + 169.051 15202288 265 + 182.0582 10248441 179 +// diff --git a/Eawag/MSBNK-Eawag-EQ10005909.txt b/Eawag/MSBNK-Eawag-EQ10005909.txt new file mode 100644 index 00000000000..4b1fe04ca4d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10005909.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ10005909 +RECORD_TITLE: BI-4576; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100059 +CH$NAME: BI-4576 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H18N6 +CH$EXACT_MASS: 318.159294576 +CH$SMILES: C1CCC(CC1)N1C2=C(C=NC=C2)N=C1C1=CN2C=CN=C2C=N1 +CH$IUPAC: InChI=1S/C18H18N6/c1-2-4-13(5-3-1)24-16-6-7-19-10-14(16)22-18(24)15-12-23-9-8-20-17(23)11-21-15/h6-13H,1-5H2 +CH$LINK: INCHIKEY AGLHMUXPZLHDTC-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-347 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 319.1663 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1666 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fbc-9300000000-01d008b01feb64355b41 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.6 + 51.023 C4H3+ 1 51.0229 0.65 + 52.0181 C3H2N+ 1 52.0182 -1 + 55.0542 C4H7+ 1 55.0542 -1.15 + 56.0494 C3H6N+ 1 56.0495 -1.35 + 63.0231 C5H3+ 1 63.0229 2.37 + 64.0182 C4H2N+ 1 64.0182 -0.17 + 65.026 C4H3N+ 1 65.026 0.13 + 66.0339 C4H4N+ 1 66.0338 0.54 + 67.0417 C4H5N+ 1 67.0417 0.13 + 76.0183 C5H2N+ 1 76.0182 2.18 + 77.026 C5H3N+ 1 77.026 -0.37 + 78.0338 C5H4N+ 1 78.0338 -0.9 + 79.0291 C4H3N2+ 1 79.0291 0.54 + 79.0419 C5H5N+ 1 79.0417 2.63 + 80.0369 C4H4N2+ 1 80.0369 -0.19 + 91.0293 C5H3N2+ 1 91.0291 2.16 + 92.0368 C5H4N2+ 1 92.0369 -0.65 + 93.0448 C5H5N2+ 1 93.0447 0.52 + 102.0339 C7H4N+ 1 102.0338 1.18 + 103.0291 C6H3N2+ 1 103.0291 -0.05 + 104.0369 C6H4N2+ 1 104.0369 -0.03 + 105.0447 C6H5N2+ 1 105.0447 -0.45 + 118.04 C6H4N3+ 1 118.04 0.48 + 119.0477 C6H5N3+ 1 119.0478 -1.24 + 129.0448 C8H5N2+ 1 129.0447 0.65 + 130.0398 C7H4N3+ 1 130.04 -1.32 + 132.0558 C7H6N3+ 1 132.0556 1.61 + 144.0556 C8H6N3+ 1 144.0556 -0.11 + 145.0506 C7H5N4+ 1 145.0509 -1.76 + 156.0558 C9H6N3+ 1 156.0556 0.94 + 158.0588 C8H6N4+ 1 158.0587 0.88 + 169.0516 C9H5N4+ 1 169.0509 4.32 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 50.0151 8329364 184 + 51.023 13322916 294 + 52.0181 17292270 382 + 55.0542 8100823 179 + 56.0494 2202030.8 48 + 63.0231 5345553.5 118 + 64.0182 21346296 472 + 65.026 11495121 254 + 66.0339 24365300 538 + 67.0417 8494658 187 + 76.0183 15848549 350 + 77.026 45161580 999 + 78.0338 31383784 694 + 79.0291 5163312.5 114 + 79.0419 5683131 125 + 80.0369 11236673 248 + 91.0293 4298433 95 + 92.0368 30671212 678 + 93.0448 28069476 620 + 102.0339 4032421.8 89 + 103.0291 7703519.5 170 + 104.0369 35782496 791 + 105.0447 14571139 322 + 118.04 8588583 189 + 119.0477 6547344 144 + 129.0448 9060618 200 + 130.0398 9540371 211 + 132.0558 5271006.5 116 + 144.0556 2519676 55 + 145.0506 9614416 212 + 156.0558 4762829 105 + 158.0588 5114815.5 113 + 169.0516 6596970 145 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006001.txt b/Eawag/MSBNK-Eawag-EQ10006001.txt new file mode 100644 index 00000000000..e2f36cab997 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006001.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10006001 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.800 min +MS$FOCUSED_ION: BASE_PEAK 539.2538 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.254 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000090000-7fd412589dbfe8ec5d96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 539.2542 C33H35N2O5+ 1 539.254 0.25 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 539.2542 1007116096 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006002.txt b/Eawag/MSBNK-Eawag-EQ10006002.txt new file mode 100644 index 00000000000..08d375105e0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006002.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ10006002 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.800 min +MS$FOCUSED_ION: BASE_PEAK 539.2538 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.254 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0322090000-99442509d7a29ad17cf0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0236 CH4NO2+ 1 62.0237 -0.13 + 90.0547 C3H8NO2+ 1 90.055 -2.67 + 105.0699 C8H9+ 1 105.0699 0.29 + 107.0496 C7H7O+ 1 107.0491 4.46 + 121.0646 C8H9O+ 1 121.0648 -1.7 + 135.0804 C9H11O+ 1 135.0804 0.02 + 137.0707 C7H9N2O+ 1 137.0709 -1.7 + 163.0502 C8H7N2O2+ 1 163.0502 0.25 + 194.0966 C14H12N+ 1 194.0964 0.75 + 197.096 C14H13O+ 1 197.0961 -0.66 + 209.092 C10H13N2O3+ 1 209.0921 -0.28 + 222.0912 C15H12NO+ 1 222.0913 -0.43 + 237.1276 C17H17O+ 1 237.1274 0.86 + 239.1179 C15H15N2O+ 1 239.1179 -0.11 + 240.1258 C15H16N2O+ 1 240.1257 0.47 + 251.1304 C17H17NO+ 1 251.1305 -0.33 + 265.0969 C16H13N2O2+ 1 265.0972 -1.04 + 268.156 C17H20N2O+ 1 268.157 -3.93 + 284.115 C16H16N2O3+ 1 284.1155 -2.07 + 312.1469 C18H20N2O3+ 1 312.1468 0.07 + 333.1599 C21H21N2O2+ 1 333.1598 0.49 + 467.2328 C30H31N2O3+ 1 467.2329 -0.17 + 539.2542 C33H35N2O5+ 1 539.254 0.36 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 62.0236 1599347 4 + 90.0547 2586538.5 7 + 105.0699 2705670.5 7 + 107.0496 1794190.9 5 + 121.0646 1575689.8 4 + 135.0804 82846712 231 + 137.0707 4265530 11 + 163.0502 6411119.5 17 + 194.0966 3993341.2 11 + 197.096 19758548 55 + 209.092 4712751.5 13 + 222.0912 44459944 124 + 237.1276 9479048 26 + 239.1179 17612898 49 + 240.1258 16642291 46 + 251.1304 2092847.8 5 + 265.0969 9531690 26 + 268.156 2933001.5 8 + 284.115 2531561 7 + 312.1469 96778352 270 + 333.1599 19386340 54 + 467.2328 39196948 109 + 539.2542 357226784 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006003.txt b/Eawag/MSBNK-Eawag-EQ10006003.txt new file mode 100644 index 00000000000..236aa21646b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006003.txt @@ -0,0 +1,127 @@ +ACCESSION: MSBNK-Eawag-EQ10006003 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.800 min +MS$FOCUSED_ION: BASE_PEAK 539.2538 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.254 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-022m-0951000000-6198bbf182bd4ca4cd1e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0238 CH4NO2+ 1 62.0237 1.96 + 79.0543 C6H7+ 1 79.0542 0.37 + 90.0551 C3H8NO2+ 1 90.055 2.16 + 95.0488 C6H7O+ 1 95.0491 -3.68 + 104.062 C8H8+ 1 104.0621 -0.31 + 105.0699 C8H9+ 1 105.0699 0.22 + 106.0288 C6H4NO+ 1 106.0287 0.7 + 107.0492 C7H7O+ 1 107.0491 0.68 + 120.0443 C7H6NO+ 1 120.0444 -0.56 + 121.0651 C8H9O+ 1 121.0648 2.65 + 129.0702 C10H9+ 1 129.0699 2.85 + 135.0804 C9H11O+ 1 135.0804 -0.1 + 136.0633 C7H8N2O+ 1 136.0631 1.53 + 136.0842 C4H12N2O3+ 1 136.0842 -0.69 + 137.0709 C7H9N2O+ 1 137.0709 -0.03 + 155.0855 C12H11+ 1 155.0855 -0.2 + 163.0503 C8H7N2O2+ 1 163.0502 0.62 + 164.0945 C9H12N2O+ 1 164.0944 0.58 + 166.0652 C12H8N+ 1 166.0651 0.71 + 167.0855 C13H11+ 1 167.0855 -0.3 + 169.1013 C13H13+ 1 169.1012 0.73 + 179.0861 C14H11+ 1 179.0855 2.96 + 180.081 C13H10N+ 1 180.0808 1.19 + 181.0641 C13H9O+ 1 181.0648 -3.83 + 194.0962 C14H12N+ 1 194.0964 -1.06 + 195.0808 C14H11O+ 1 195.0804 1.73 + 197.0961 C14H13O+ 1 197.0961 -0.2 + 198.0993 C9H14N2O3+ 1 198.0999 -2.98 + 209.0926 C10H13N2O3+ 1 209.0921 2.71 + 211.1224 C14H15N2+ 1 211.123 -2.7 + 222.0913 C15H12NO+ 1 222.0913 -0.29 + 223.0987 C15H13NO+ 1 223.0992 -2.19 + 237.1276 C17H17O+ 1 237.1274 0.99 + 239.118 C15H15N2O+ 1 239.1179 0.52 + 240.1259 C15H16N2O+ 1 240.1257 0.6 + 241.1297 C12H19NO4+ 1 241.1309 -4.73 + 251.1312 C17H17NO+ 1 251.1305 3.07 + 265.0974 C16H13N2O2+ 1 265.0972 0.8 + 268.1578 C17H20N2O+ 1 268.157 3.01 + 284.1154 C16H16N2O3+ 1 284.1155 -0.46 + 312.1469 C18H20N2O3+ 1 312.1468 0.17 + 333.1592 C21H21N2O2+ 1 333.1598 -1.8 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 62.0238 10049637 91 + 79.0543 2825870.8 25 + 90.0551 4935436 44 + 95.0488 1310424.5 11 + 104.062 26555852 240 + 105.0699 62939548 570 + 106.0288 2098203.8 19 + 107.0492 10935196 99 + 120.0443 2970225.8 26 + 121.0651 1272645.4 11 + 129.0702 8128945 73 + 135.0804 95681304 867 + 136.0633 1633123.8 14 + 136.0842 2426731 21 + 137.0709 11742902 106 + 155.0855 1459421.8 13 + 163.0503 3229359.2 29 + 164.0945 3997585.5 36 + 166.0652 4810027.5 43 + 167.0855 9889996 89 + 169.1013 5508437 49 + 179.0861 9500345 86 + 180.081 2774713.5 25 + 181.0641 5521271 50 + 194.0962 22251718 201 + 195.0808 6560581 59 + 197.0961 110245640 999 + 198.0993 4234694 38 + 209.0926 3482169 31 + 211.1224 3941807.5 35 + 222.0913 99929000 905 + 223.0987 26035970 235 + 237.1276 11513315 104 + 239.118 12707783 115 + 240.1259 60752628 550 + 241.1297 2151152.5 19 + 251.1312 5599922.5 50 + 265.0974 6350744 57 + 268.1578 7770153.5 70 + 284.1154 29547384 267 + 312.1469 73341408 664 + 333.1592 3886353 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006004.txt b/Eawag/MSBNK-Eawag-EQ10006004.txt new file mode 100644 index 00000000000..de15a2ec35a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006004.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ10006004 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.800 min +MS$FOCUSED_ION: BASE_PEAK 539.2538 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.254 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0zfr-0900000000-2d7deff230df57748c3b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0237 CH4NO2+ 1 62.0237 -0.07 + 78.0464 C6H6+ 1 78.0464 -0.45 + 79.0542 C6H7+ 1 79.0542 0.28 + 91.0541 C7H7+ 1 91.0542 -1.25 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 103.0543 C8H7+ 1 103.0542 0.56 + 104.062 C8H8+ 1 104.0621 -0.09 + 105.07 C8H9+ 1 105.0699 1.24 + 106.0284 C6H4NO+ 1 106.0287 -3.11 + 107.0491 C7H7O+ 1 107.0491 -0.03 + 108.0679 C6H8N2+ 1 108.0682 -2.59 + 115.0544 C9H7+ 1 115.0542 1.77 + 120.0441 C7H6NO+ 1 120.0444 -2.78 + 120.0808 C8H10N+ 1 120.0808 0.45 + 121.0648 C8H9O+ 1 121.0648 -0.31 + 128.0617 C10H8+ 1 128.0621 -2.62 + 129.07 C10H9+ 1 129.0699 1.08 + 135.0804 C9H11O+ 1 135.0804 -0.43 + 136.0632 C7H8N2O+ 1 136.0631 0.74 + 137.0714 C7H9N2O+ 1 137.0709 3.53 + 152.0624 C12H8+ 1 152.0621 2.06 + 154.0777 C12H10+ 1 154.0777 0.18 + 155.0855 C12H11+ 1 155.0855 -0.4 + 157.0649 C11H9O+ 1 157.0648 0.76 + 164.0947 C9H12N2O+ 1 164.0944 1.88 + 165.0699 C13H9+ 1 165.0699 0.4 + 167.0857 C13H11+ 1 167.0855 0.89 + 169.1015 C13H13+ 1 169.1012 1.9 + 177.0696 C14H9+ 1 177.0699 -1.78 + 179.0856 C14H11+ 1 179.0855 0.65 + 180.0807 C13H10N+ 1 180.0808 -0.51 + 181.0646 C13H9O+ 1 181.0648 -1.22 + 182.0726 C13H10O+ 1 182.0726 0.15 + 194.0961 C14H12N+ 1 194.0964 -1.46 + 195.0806 C14H11O+ 1 195.0804 1.02 + 197.096 C14H13O+ 1 197.0961 -0.51 + 198.0995 C9H14N2O3+ 1 198.0999 -1.75 + 222.0911 C15H12NO+ 1 222.0913 -1.05 + 223.1 C15H13NO+ 1 223.0992 3.9 + 237.1279 C17H17O+ 1 237.1274 2.28 + 240.126 C15H16N2O+ 1 240.1257 1.36 + 284.1156 C16H16N2O3+ 1 284.1155 0.18 + 312.147 C18H20N2O3+ 1 312.1468 0.56 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 62.0237 12668680 84 + 78.0464 7976328 53 + 79.0542 9746510 65 + 91.0541 6164507.5 41 + 95.0491 3468322 23 + 103.0543 4438552 29 + 104.062 149078960 999 + 105.07 89913200 602 + 106.0284 1601083.1 10 + 107.0491 29481502 197 + 108.0679 2986370 20 + 115.0544 1283920.2 8 + 120.0441 6144612.5 41 + 120.0808 1300878.6 8 + 121.0648 1700465.2 11 + 128.0617 1114672.4 7 + 129.07 7607855.5 50 + 135.0804 57370544 384 + 136.0632 8821078 59 + 137.0714 5363384.5 35 + 152.0624 1812028.2 12 + 154.0777 5157909 34 + 155.0855 5331004 35 + 157.0649 2522331.8 16 + 164.0947 10310626 69 + 165.0699 4475237.5 29 + 167.0857 21253036 142 + 169.1015 12559152 84 + 177.0696 2685756.2 17 + 179.0856 39786720 266 + 180.0807 2912223.2 19 + 181.0646 7853732 52 + 182.0726 31054254 208 + 194.0961 14360118 96 + 195.0806 10005480 67 + 197.096 56975592 381 + 198.0995 4501264 30 + 222.0911 23003430 154 + 223.1 8897941 59 + 237.1279 3277411.2 21 + 240.126 14903041 99 + 284.1156 4003418.8 26 + 312.147 2392137 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006005.txt b/Eawag/MSBNK-Eawag-EQ10006005.txt new file mode 100644 index 00000000000..87310a2c695 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006005.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-Eawag-EQ10006005 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.800 min +MS$FOCUSED_ION: BASE_PEAK 539.2538 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.254 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0zfr-1900000000-51a4d065d8126cae2229 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0236 CH4NO2+ 1 62.0237 -0.75 + 77.0386 C6H5+ 1 77.0386 0.39 + 78.0464 C6H6+ 1 78.0464 0.14 + 79.0542 C6H7+ 1 79.0542 -0.5 + 91.0417 C6H5N+ 1 91.0417 0.12 + 91.0541 C7H7+ 1 91.0542 -1.42 + 95.0492 C6H7O+ 1 95.0491 0.82 + 103.0542 C8H7+ 1 103.0542 -0.62 + 104.0621 C8H8+ 1 104.0621 0.06 + 105.07 C8H9+ 1 105.0699 1.45 + 107.0492 C7H7O+ 1 107.0491 0.11 + 108.0682 C6H8N2+ 1 108.0682 0.1 + 109.076 C6H9N2+ 1 109.076 -0.31 + 115.0545 C9H7+ 1 115.0542 1.97 + 119.0365 C7H5NO+ 1 119.0366 -0.38 + 120.0444 C7H6NO+ 1 120.0444 -0.3 + 121.0761 C7H9N2+ 1 121.076 0.99 + 128.062 C10H8+ 1 128.0621 -0.36 + 129.0702 C10H9+ 1 129.0699 2.49 + 131.0487 C9H7O+ 1 131.0491 -3.4 + 135.0805 C9H11O+ 1 135.0804 0.13 + 135.0919 C8H11N2+ 1 135.0917 1.69 + 136.063 C7H8N2O+ 1 136.0631 -0.83 + 136.0995 C8H12N2+ 1 136.0995 0.01 + 141.07 C11H9+ 1 141.0699 1.09 + 152.0623 C12H8+ 1 152.0621 1.66 + 153.07 C12H9+ 1 153.0699 0.76 + 154.0781 C12H10+ 1 154.0777 2.45 + 155.0858 C12H11+ 1 155.0855 1.57 + 164.0943 C9H12N2O+ 1 164.0944 -0.81 + 165.0697 C13H9+ 1 165.0699 -0.8 + 166.0648 C12H8N+ 1 166.0651 -1.68 + 167.0856 C13H11+ 1 167.0855 0.61 + 169.0647 C12H9O+ 1 169.0648 -0.66 + 169.1012 C13H13+ 1 169.1012 0.1 + 177.0706 C14H9+ 1 177.0699 4.34 + 178.0782 C14H10+ 1 178.0777 2.53 + 179.0859 C14H11+ 1 179.0855 2.27 + 181.0647 C13H9O+ 1 181.0648 -0.37 + 182.0725 C13H10O+ 1 182.0726 -0.61 + 195.0802 C14H11O+ 1 195.0804 -1.4 + 197.0955 C14H13O+ 1 197.0961 -2.83 + 204.0815 C15H10N+ 1 204.0808 3.46 + 222.0913 C15H12NO+ 1 222.0913 -0.29 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 62.0236 9823304 56 + 77.0386 3039620.2 17 + 78.0464 31327472 180 + 79.0542 12652229 72 + 91.0417 3443645.8 19 + 91.0541 8309607 47 + 95.0492 9280073 53 + 103.0542 18086198 104 + 104.0621 173637472 999 + 105.07 51355740 295 + 107.0492 44689316 257 + 108.0682 8540437 49 + 109.076 2380661.2 13 + 115.0545 3180450.2 18 + 119.0365 3395932 19 + 120.0444 7875348.5 45 + 121.0761 2605476.8 14 + 128.062 6971325.5 40 + 129.0702 7489459.5 43 + 131.0487 2808534.5 16 + 135.0805 26971042 155 + 135.0919 2540348 14 + 136.063 8663396 49 + 136.0995 8292113.5 47 + 141.07 14316094 82 + 152.0623 5481888 31 + 153.07 10983189 63 + 154.0781 14205707 81 + 155.0858 4513069 25 + 164.0943 6762064.5 38 + 165.0697 11502099 66 + 166.0648 3533339 20 + 167.0856 18441346 106 + 169.0647 2704094 15 + 169.1012 6261260.5 36 + 177.0706 4926104.5 28 + 178.0782 21256908 122 + 179.0859 38359524 220 + 181.0647 17934336 103 + 182.0725 36351564 209 + 195.0802 8184534.5 47 + 197.0955 10942545 62 + 204.0815 2667885.8 15 + 222.0913 3978329 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006006.txt b/Eawag/MSBNK-Eawag-EQ10006006.txt new file mode 100644 index 00000000000..f71307a07db --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006006.txt @@ -0,0 +1,135 @@ +ACCESSION: MSBNK-Eawag-EQ10006006 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.800 min +MS$FOCUSED_ION: BASE_PEAK 539.2538 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.254 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufr-2900000000-45e21411fe9023530d45 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0235 CH4NO2+ 1 62.0237 -2.53 + 69.0335 C4H5O+ 1 69.0335 -0.34 + 77.0386 C6H5+ 1 77.0386 0.39 + 78.0464 C6H6+ 1 78.0464 -0.26 + 79.0543 C6H7+ 1 79.0542 0.95 + 91.042 C6H5N+ 1 91.0417 3.47 + 91.0542 C7H7+ 1 91.0542 -0.83 + 93.0575 C6H7N+ 1 93.0573 2.46 + 95.0491 C6H7O+ 1 95.0491 -0.71 + 103.0542 C8H7+ 1 103.0542 -0.32 + 104.062 C8H8+ 1 104.0621 -0.09 + 105.0451 C6H5N2+ 1 105.0447 3.25 + 105.0702 C8H9+ 1 105.0699 3.27 + 107.0491 C7H7O+ 1 107.0491 -0.17 + 108.0681 C6H8N2+ 1 108.0682 -0.89 + 109.076 C6H9N2+ 1 109.076 -0.1 + 115.0541 C9H7+ 1 115.0542 -1.01 + 119.0365 C7H5NO+ 1 119.0366 -0.77 + 120.0441 C7H6NO+ 1 120.0444 -2.02 + 121.0763 C7H9N2+ 1 121.076 2 + 128.0621 C10H8+ 1 128.0621 0.6 + 129.0701 C10H9+ 1 129.0699 1.67 + 131.0495 C9H7O+ 1 131.0491 2.42 + 135.0805 C9H11O+ 1 135.0804 0.13 + 135.092 C8H11N2+ 1 135.0917 2.71 + 136.0635 C7H8N2O+ 1 136.0631 2.54 + 136.0994 C8H12N2+ 1 136.0995 -1 + 141.07 C11H9+ 1 141.0699 0.87 + 152.062 C12H8+ 1 152.0621 -0.25 + 153.0699 C12H9+ 1 153.0699 0.06 + 154.0778 C12H10+ 1 154.0777 0.38 + 155.0854 C12H11+ 1 155.0855 -1.09 + 157.0648 C11H9O+ 1 157.0648 0.08 + 164.0629 C13H8+ 1 164.0621 4.95 + 164.0949 C9H12N2O+ 1 164.0944 2.72 + 165.0698 C13H9+ 1 165.0699 -0.24 + 167.0857 C13H11+ 1 167.0855 0.8 + 169.065 C12H9O+ 1 169.0648 1.5 + 169.1015 C13H13+ 1 169.1012 1.81 + 176.0617 C14H8+ 1 176.0621 -1.98 + 177.0696 C14H9+ 1 177.0699 -1.78 + 178.0779 C14H10+ 1 178.0777 1.33 + 179.0858 C14H11+ 1 179.0855 1.25 + 181.0647 C13H9O+ 1 181.0648 -0.63 + 182.0726 C13H10O+ 1 182.0726 -0.19 + 195.0805 C14H11O+ 1 195.0804 0.24 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 62.0235 9755668 73 + 69.0335 2075318.4 15 + 77.0386 7334645 55 + 78.0464 69074712 521 + 79.0543 14798036 111 + 91.042 6109778 46 + 91.0542 15134076 114 + 93.0575 1620163.6 12 + 95.0491 14035182 105 + 103.0542 42072752 317 + 104.062 132349576 999 + 105.0451 1789646 13 + 105.0702 27844658 210 + 107.0491 57532272 434 + 108.0681 15493083 116 + 109.076 3533708.8 26 + 115.0541 5449160.5 41 + 119.0365 2113465.2 15 + 120.0441 7092696.5 53 + 121.0763 4181621.2 31 + 128.0621 10562155 79 + 129.0701 8799301 66 + 131.0495 3707391.2 27 + 135.0805 9850751 74 + 135.092 3967712 29 + 136.0635 5249340.5 39 + 136.0994 5538617.5 41 + 141.07 14820381 111 + 152.062 16158199 121 + 153.0699 20578662 155 + 154.0778 16855720 127 + 155.0854 3493467 26 + 157.0648 6927254.5 52 + 164.0629 2147549 16 + 164.0949 2157324.8 16 + 165.0698 17248358 130 + 167.0857 9308894 70 + 169.065 2482604.2 18 + 169.1015 3096490.8 23 + 176.0617 2406847 18 + 177.0696 5548991.5 41 + 178.0779 37532836 283 + 179.0858 22643414 170 + 181.0647 29513036 222 + 182.0726 21362200 161 + 195.0805 5065511 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006007.txt b/Eawag/MSBNK-Eawag-EQ10006007.txt new file mode 100644 index 00000000000..e6bc4fefaac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006007.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Eawag-EQ10006007 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.800 min +MS$FOCUSED_ION: BASE_PEAK 539.2538 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.254 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufr-4900000000-2a8eafa12ff74294c37e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0234 CH4NO2+ 1 62.0237 -3.94 + 65.0386 C5H5+ 1 65.0386 0.09 + 77.0386 C6H5+ 1 77.0386 0.19 + 78.0464 C6H6+ 1 78.0464 -0.16 + 79.0543 C6H7+ 1 79.0542 1.05 + 91.0417 C6H5N+ 1 91.0417 0.54 + 91.054 C7H7+ 1 91.0542 -2.93 + 93.0572 C6H7N+ 1 93.0573 -1.07 + 94.0654 C6H8N+ 1 94.0651 2.7 + 95.0491 C6H7O+ 1 95.0491 -0.63 + 102.0464 C8H6+ 1 102.0464 0.18 + 103.0542 C8H7+ 1 103.0542 -0.32 + 104.0622 C8H8+ 1 104.0621 1.01 + 105.0448 C6H5N2+ 1 105.0447 0.86 + 105.0701 C8H9+ 1 105.0699 2.33 + 107.0491 C7H7O+ 1 107.0491 -0.24 + 108.0683 C6H8N2+ 1 108.0682 1.3 + 109.0759 C6H9N2+ 1 109.076 -0.73 + 115.0541 C9H7+ 1 115.0542 -0.75 + 120.0443 C7H6NO+ 1 120.0444 -0.43 + 127.0542 C10H7+ 1 127.0542 -0.19 + 128.0621 C10H8+ 1 128.0621 0.36 + 129.0698 C10H9+ 1 129.0699 -0.82 + 131.0489 C9H7O+ 1 131.0491 -1.88 + 135.0919 C8H11N2+ 1 135.0917 1.69 + 139.054 C11H7+ 1 139.0542 -1.67 + 141.0704 C11H9+ 1 141.0699 3.68 + 145.0648 C10H9O+ 1 145.0648 0.12 + 151.0545 C12H7+ 1 151.0542 1.85 + 152.062 C12H8+ 1 152.0621 -0.15 + 153.07 C12H9+ 1 153.0699 0.66 + 154.0779 C12H10+ 1 154.0777 1.27 + 155.0607 C10H7N2+ 1 155.0604 2.39 + 157.0649 C11H9O+ 1 157.0648 0.95 + 165.0699 C13H9+ 1 165.0699 0.03 + 169.0649 C12H9O+ 1 169.0648 0.51 + 177.0702 C14H9+ 1 177.0699 1.93 + 178.078 C14H10+ 1 178.0777 1.67 + 181.0646 C13H9O+ 1 181.0648 -0.88 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 62.0234 5136529 51 + 65.0386 6721669.5 66 + 77.0386 26250018 261 + 78.0464 100456072 999 + 79.0543 14576902 144 + 91.0417 22914620 227 + 91.054 16356746 162 + 93.0572 3567080.8 35 + 94.0654 1425715.2 14 + 95.0491 23892080 237 + 102.0464 3690177.2 36 + 103.0542 80174768 797 + 104.0622 31425990 312 + 105.0448 6193498 61 + 105.0701 7744618.5 77 + 107.0491 41392436 411 + 108.0683 7619899.5 75 + 109.0759 3181700.5 31 + 115.0541 14845400 147 + 120.0443 4822852.5 47 + 127.0542 3647186.8 36 + 128.0621 18405474 183 + 129.0698 4129589 41 + 131.0489 2244372.5 22 + 135.0919 2801458.2 27 + 139.054 3386940.5 33 + 141.0704 9179007 91 + 145.0648 2254851 22 + 151.0545 3438435 34 + 152.062 31989440 318 + 153.07 29633270 294 + 154.0779 5721062.5 56 + 155.0607 1337765.8 13 + 157.0649 2473755.5 24 + 165.0699 21942098 218 + 169.0649 4254667 42 + 177.0702 3815689 37 + 178.078 35268376 350 + 181.0646 31203002 310 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006008.txt b/Eawag/MSBNK-Eawag-EQ10006008.txt new file mode 100644 index 00000000000..acca9dca7d5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006008.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-Eawag-EQ10006008 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.800 min +MS$FOCUSED_ION: BASE_PEAK 539.2538 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.254 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufr-7900000000-18cc4eb3b35253e7d128 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0236 CH4NO2+ 1 62.0237 -1.11 + 63.0231 C5H3+ 1 63.0229 2.68 + 64.0309 C5H4+ 1 64.0308 1.57 + 65.0386 C5H5+ 1 65.0386 0.09 + 66.0465 C5H6+ 1 66.0464 1.42 + 76.0308 C6H4+ 1 76.0308 1.04 + 77.0386 C6H5+ 1 77.0386 0.09 + 78.0464 C6H6+ 1 78.0464 0.23 + 79.0544 C6H7+ 1 79.0542 1.82 + 81.0332 C5H5O+ 1 81.0335 -3.21 + 89.0387 C7H5+ 1 89.0386 1.55 + 91.0418 C6H5N+ 1 91.0417 1.29 + 91.054 C7H7+ 1 91.0542 -2.84 + 92.0499 C6H6N+ 1 92.0495 4.71 + 93.0573 C6H7N+ 1 93.0573 0.08 + 94.0417 C6H6O+ 1 94.0413 3.98 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 102.0466 C8H6+ 1 102.0464 1.97 + 103.0542 C8H7+ 1 103.0542 0.19 + 104.062 C8H8+ 1 104.0621 -0.23 + 105.0448 C6H5N2+ 1 105.0447 0.86 + 107.0492 C7H7O+ 1 107.0491 0.26 + 108.0682 C6H8N2+ 1 108.0682 -0.4 + 115.0542 C9H7+ 1 115.0542 0.05 + 120.0441 C7H6NO+ 1 120.0444 -2.02 + 127.0545 C10H7+ 1 127.0542 1.91 + 128.0621 C10H8+ 1 128.0621 0.6 + 131.0495 C9H7O+ 1 131.0491 2.89 + 139.0545 C11H7+ 1 139.0542 2.29 + 141.0702 C11H9+ 1 141.0699 2.49 + 145.065 C10H9O+ 1 145.0648 1.48 + 150.0468 C12H6+ 1 150.0464 2.56 + 151.0544 C12H7+ 1 151.0542 1.35 + 152.0621 C12H8+ 1 152.0621 0.45 + 153.0701 C12H9+ 1 153.0699 1.26 + 163.0542 C13H7+ 1 163.0542 -0.28 + 164.0625 C13H8+ 1 164.0621 2.43 + 165.0699 C13H9+ 1 165.0699 -0.15 + 169.0654 C12H9O+ 1 169.0648 3.31 + 176.0619 C14H8+ 1 176.0621 -1.11 + 177.0701 C14H9+ 1 177.0699 1.24 + 178.0779 C14H10+ 1 178.0777 0.99 + 179.0604 C12H7N2+ 1 179.0604 0.09 + 181.0648 C13H9O+ 1 181.0648 0.13 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 62.0236 1830853.1 22 + 63.0231 3384692.8 41 + 64.0309 3214447 38 + 65.0386 14369037 174 + 66.0465 2990166.5 36 + 76.0308 1533035.5 18 + 77.0386 46129672 559 + 78.0464 82378952 999 + 79.0544 10359439 125 + 81.0332 1422353.5 17 + 89.0387 3076506 37 + 91.0418 21747132 263 + 91.054 13821173 167 + 92.0499 2130731.8 25 + 93.0573 2818168 34 + 94.0417 1104378.2 13 + 95.0491 41165584 499 + 102.0466 6154906 74 + 103.0542 64640604 783 + 104.062 3165739 38 + 105.0448 10578797 128 + 107.0492 18085320 219 + 108.0682 1630880.1 19 + 115.0542 17999142 218 + 120.0441 1539850.4 18 + 127.0545 3376204.5 40 + 128.0621 16776482 203 + 131.0495 1544279.9 18 + 139.0545 3666206.8 44 + 141.0702 3403064.5 41 + 145.065 1673890.9 20 + 150.0468 2300639.5 27 + 151.0544 3614730 43 + 152.0621 50401452 611 + 153.0701 18081220 219 + 163.0542 2946491.2 35 + 164.0625 2039448.8 24 + 165.0699 18832820 228 + 169.0654 6067371.5 73 + 176.0619 7227935 87 + 177.0701 5889505.5 71 + 178.0779 13299402 161 + 179.0604 1880199 22 + 181.0648 8543421 103 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006009.txt b/Eawag/MSBNK-Eawag-EQ10006009.txt new file mode 100644 index 00000000000..fb88103ab78 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006009.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Eawag-EQ10006009 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.800 min +MS$FOCUSED_ION: BASE_PEAK 539.2538 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.254 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fb9-9700000000-7b54a428be296f82c236 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 0.07 + 64.0309 C5H4+ 1 64.0308 1.81 + 65.0386 C5H5+ 1 65.0386 0.2 + 66.0463 C5H6+ 1 66.0464 -1.7 + 76.0308 C6H4+ 1 76.0308 1.24 + 77.0386 C6H5+ 1 77.0386 0.19 + 78.0464 C6H6+ 1 78.0464 0.43 + 79.0543 C6H7+ 1 79.0542 0.37 + 81.0333 C5H5O+ 1 81.0335 -1.99 + 89.0385 C7H5+ 1 89.0386 -0.93 + 91.0418 C6H5N+ 1 91.0417 1.54 + 91.054 C7H7+ 1 91.0542 -2.09 + 92.0496 C6H6N+ 1 92.0495 1.81 + 94.0414 C6H6O+ 1 94.0413 0.65 + 95.0492 C6H7O+ 1 95.0491 0.26 + 102.0466 C8H6+ 1 102.0464 1.52 + 103.0543 C8H7+ 1 103.0542 0.64 + 105.0447 C6H5N2+ 1 105.0447 -0.23 + 107.0489 C7H7O+ 1 107.0491 -2.03 + 115.0543 C9H7+ 1 115.0542 0.38 + 119.0491 C8H7O+ 1 119.0491 -0.09 + 127.0543 C10H7+ 1 127.0542 0.59 + 128.0621 C10H8+ 1 128.0621 0.12 + 139.0545 C11H7+ 1 139.0542 2.07 + 145.065 C10H9O+ 1 145.0648 1.27 + 150.0465 C12H6+ 1 150.0464 0.94 + 151.0541 C12H7+ 1 151.0542 -1.08 + 152.0622 C12H8+ 1 152.0621 0.65 + 155.0606 C10H7N2+ 1 155.0604 1.6 + 163.0543 C13H7+ 1 163.0542 0.19 + 164.0624 C13H8+ 1 164.0621 2.34 + 165.0699 C13H9+ 1 165.0699 -0.06 + 169.0648 C12H9O+ 1 169.0648 0.06 + 176.0621 C14H8+ 1 176.0621 0.54 + 177.0703 C14H9+ 1 177.0699 2.18 + 178.0776 C14H10+ 1 178.0777 -0.38 + 179.0607 C12H7N2+ 1 179.0604 1.71 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 63.0229 13642644 244 + 64.0309 4034441.2 72 + 65.0386 20962518 375 + 66.0463 2532306.2 45 + 76.0308 3444644 61 + 77.0386 51970224 929 + 78.0464 55841028 999 + 79.0543 3911792 69 + 81.0333 1784957.5 31 + 89.0385 7535455 134 + 91.0418 15311019 273 + 91.054 10793932 193 + 92.0496 2138892.2 38 + 94.0414 4027512.2 72 + 95.0492 55310452 989 + 102.0466 10710391 191 + 103.0543 31000658 554 + 105.0447 12364542 221 + 107.0489 6547897 117 + 115.0543 17602790 314 + 119.0491 1951041.8 34 + 127.0543 3515826.8 62 + 128.0621 12754356 228 + 139.0545 6825680 122 + 145.065 4337362 77 + 150.0465 7106705 127 + 151.0541 5945631 106 + 152.0622 51108180 914 + 155.0606 2647510 47 + 163.0543 4555665.5 81 + 164.0624 3160255 56 + 165.0699 12021076 215 + 169.0648 11226777 200 + 176.0621 10276765 183 + 177.0703 3374538.8 60 + 178.0776 3030781.2 54 + 179.0607 2698482.2 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006051.txt b/Eawag/MSBNK-Eawag-EQ10006051.txt new file mode 100644 index 00000000000..0cd08a949cd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006051.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10006051 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-569 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.789 min +MS$FOCUSED_ION: BASE_PEAK 537.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 537.2395 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-76b0eba179bc9b66c7f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 118.0297 C7H4NO- 1 118.0298 -0.86 + 421.1802 C29H25O3- 1 421.1809 -1.74 + 448.1918 C30H26NO3- 1 448.1918 0.02 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 118.0297 778177.2 77 + 421.1802 108116.6 10 + 448.1918 10028455 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006052.txt b/Eawag/MSBNK-Eawag-EQ10006052.txt new file mode 100644 index 00000000000..0970094af0d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006052.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10006052 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-569 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.789 min +MS$FOCUSED_ION: BASE_PEAK 537.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 537.2395 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-016s-0982100000-054684b11e56e1e84265 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0348 C7H4N- 1 102.0349 -1.36 + 118.0298 C7H4NO- 1 118.0298 -0.47 + 211.0764 C14H11O2- 1 211.0765 -0.03 + 226.0997 C15H14O2- 1 226.0999 -0.96 + 227.1074 C15H15O2- 1 227.1078 -1.68 + 239.1082 C16H15O2- 1 239.1078 1.98 + 345.1495 C23H21O3- 1 345.1496 -0.41 + 448.1929 C30H26NO3- 2 448.1918 2.34 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 102.0348 522532.5 260 + 118.0298 2006716.9 999 + 211.0764 524674.5 261 + 226.0997 1108854.1 552 + 227.1074 681836.2 339 + 239.1082 138280 68 + 345.1495 734427 365 + 448.1929 377219.8 187 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006053.txt b/Eawag/MSBNK-Eawag-EQ10006053.txt new file mode 100644 index 00000000000..606b5825996 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006053.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10006053 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-569 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.789 min +MS$FOCUSED_ION: BASE_PEAK 537.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 537.2395 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0490000000-3839c750d6ffedc88767 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0349 C7H4N- 1 102.0349 -0.69 + 118.0297 C7H4NO- 1 118.0298 -0.92 + 211.0763 C14H11O2- 1 211.0765 -0.54 + 212.0808 C9H12N2O4- 1 212.0803 2.47 + 226.1001 C15H14O2- 1 226.0999 0.87 + 227.1072 C15H15O2- 1 227.1078 -2.28 + 239.1085 C16H15O2- 1 239.1078 3 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 102.0349 615542 228 + 118.0297 1289471 479 + 211.0763 2688040.5 999 + 212.0808 180815.1 67 + 226.1001 537738.3 199 + 227.1072 317878.5 118 + 239.1085 126498.6 47 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006054.txt b/Eawag/MSBNK-Eawag-EQ10006054.txt new file mode 100644 index 00000000000..5186e4fb762 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006054.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ10006054 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-569 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.789 min +MS$FOCUSED_ION: BASE_PEAK 537.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 537.2395 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0290000000-f29e4a022c719ca43a79 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0349 C7H4N- 1 102.0349 0.06 + 118.0298 C7H4NO- 1 118.0298 -0.34 + 211.0764 C14H11O2- 1 211.0765 -0.1 + 212.0808 C9H12N2O4- 1 212.0803 2.76 + 227.1083 C15H15O2- 1 227.1078 2.42 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 102.0349 455878.5 125 + 118.0298 798169.8 219 + 211.0764 3633325.8 999 + 212.0808 175977.1 48 + 227.1083 85748.8 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006055.txt b/Eawag/MSBNK-Eawag-EQ10006055.txt new file mode 100644 index 00000000000..293be05285b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006055.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ10006055 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-569 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.789 min +MS$FOCUSED_ION: BASE_PEAK 537.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 537.2395 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0290000000-51adebd582fbc223e8b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0347 C6H5O- 1 93.0346 1.03 + 102.0349 C7H4N- 1 102.0349 -0.46 + 118.0298 C7H4NO- 1 118.0298 0.05 + 211.0764 C14H11O2- 1 211.0765 -0.25 + 212.0811 C9H12N2O4- 1 212.0803 4.2 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 93.0347 104331.1 31 + 102.0349 299259.2 90 + 118.0298 720376.8 218 + 211.0764 3290824.5 999 + 212.0811 174924.1 53 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006056.txt b/Eawag/MSBNK-Eawag-EQ10006056.txt new file mode 100644 index 00000000000..77fa16b794f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006056.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10006056 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-569 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.789 min +MS$FOCUSED_ION: BASE_PEAK 537.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 537.2395 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-2490000000-9ed285fbd379e7fa976f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0344 C6H5O- 1 93.0346 -1.76 + 102.0347 C7H4N- 1 102.0349 -1.96 + 117.0347 C8H5O- 1 117.0346 0.55 + 118.0297 C7H4NO- 1 118.0298 -1.24 + 210.0687 C14H10O2- 1 210.0686 0.25 + 211.0764 C14H11O2- 1 211.0765 -0.46 + 212.0802 C9H12N2O4- 1 212.0803 -0.26 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 93.0344 578179.8 296 + 102.0347 142913.8 73 + 117.0347 295002 151 + 118.0297 616503.9 316 + 210.0687 214456.5 109 + 211.0764 1948708.5 999 + 212.0802 124669.7 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006057.txt b/Eawag/MSBNK-Eawag-EQ10006057.txt new file mode 100644 index 00000000000..c968b854d34 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006057.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10006057 +RECORD_TITLE: BIIL_284; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100060 +CH$NAME: BIIL_284 +CH$NAME: CID 9915203 +CH$NAME: ethyl (NZ)-N-[amino-[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylidene]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H34N2O5 +CH$EXACT_MASS: 538.246772188 +CH$SMILES: CCOC(=O)\N=C(/N)C1=CC=C(OCC2=CC=CC(COC3=CC=C(C=C3)C(C)(C)C3=CC=C(O)C=C3)=C2)C=C1 +CH$IUPAC: InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) +CH$LINK: PUBCHEM CID:9915203 +CH$LINK: INCHIKEY SBVYURPQULDJTI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-569 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.789 min +MS$FOCUSED_ION: BASE_PEAK 537.2393 +MS$FOCUSED_ION: PRECURSOR_M/Z 537.2395 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-9520000000-6648e66ba39b673fb0f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.035 C6H4N- 1 90.0349 0.66 + 93.0345 C6H5O- 1 93.0346 -0.86 + 117.0347 C8H5O- 1 117.0346 0.87 + 118.0297 C7H4NO- 1 118.0298 -1.37 + 167.0501 C12H7O- 1 167.0502 -1.11 + 210.0692 C14H10O2- 1 210.0686 2.57 + 211.0767 C14H11O2- 1 211.0765 0.98 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 90.035 105047.5 99 + 93.0345 1054876.1 999 + 117.0347 292481.8 276 + 118.0297 292504.7 277 + 167.0501 149965.2 142 + 210.0692 132601.7 125 + 211.0767 187540.4 177 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006201.txt b/Eawag/MSBNK-Eawag-EQ10006201.txt new file mode 100644 index 00000000000..62b027e564f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006201.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10006201 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.098 min +MS$FOCUSED_ION: BASE_PEAK 572.1038 +MS$FOCUSED_ION: PRECURSOR_M/Z 572.1041 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0002090000-9c0256acf23d633b02d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0807 C6H10N+ 1 96.0808 -0.9 + 369.046 C15H18IN2O+ 1 369.0458 0.38 + 397.0407 C16H18IN2O2+ 1 397.0408 -0.06 + 572.1043 C26H27IN3O4+ 1 572.1041 0.3 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 96.0807 21262564 28 + 369.046 70773904 93 + 397.0407 101401424 133 + 572.1043 758227136 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006202.txt b/Eawag/MSBNK-Eawag-EQ10006202.txt new file mode 100644 index 00000000000..eee90d689bf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006202.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10006202 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.098 min +MS$FOCUSED_ION: BASE_PEAK 572.1038 +MS$FOCUSED_ION: PRECURSOR_M/Z 572.1041 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kb-9007000000-ab71798182156e3a323b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0494 C4H6N+ 1 68.0495 -0.48 + 96.0807 C6H10N+ 1 96.0808 -0.58 + 97.0841 CH11N3O2+ 1 97.0846 -4.63 + 176.0704 C10H10NO2+ 1 176.0706 -1.42 + 369.0459 C15H18IN2O+ 1 369.0458 0.04 + 397.0408 C16H18IN2O2+ 1 397.0408 0.24 + 572.1044 C26H27IN3O4+ 1 572.1041 0.62 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 68.0494 19551878 39 + 96.0807 490781088 999 + 97.0841 6220116 12 + 176.0704 4792062.5 9 + 369.0459 394380640 802 + 397.0408 24506878 49 + 572.1044 22442204 45 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006203.txt b/Eawag/MSBNK-Eawag-EQ10006203.txt new file mode 100644 index 00000000000..a68cfa749bd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006203.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10006203 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.098 min +MS$FOCUSED_ION: BASE_PEAK 572.1038 +MS$FOCUSED_ION: PRECURSOR_M/Z 572.1041 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-ea9928b555f0606fed44 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 -0.15 + 96.0808 C6H10N+ 1 96.0808 -0.19 + 176.071 C10H10NO2+ 1 176.0706 2.05 + 369.0465 C15H18IN2O+ 1 369.0458 1.86 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 68.0495 91579776 112 + 96.0808 810341888 999 + 176.071 6422167.5 7 + 369.0465 30084970 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006204.txt b/Eawag/MSBNK-Eawag-EQ10006204.txt new file mode 100644 index 00000000000..437c02e28de --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006204.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10006204 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.098 min +MS$FOCUSED_ION: BASE_PEAK 572.1038 +MS$FOCUSED_ION: PRECURSOR_M/Z 572.1041 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-75513cb96c6267507f50 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 -0.26 + 79.0543 C6H7+ 1 79.0542 1.24 + 96.0808 C6H10N+ 1 96.0808 -0.11 + 119.0732 C8H9N+ 1 119.073 1.72 + 176.0711 C10H10NO2+ 1 176.0706 2.66 + 245.9784 C8H9IN+ 1 245.9774 4.16 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 68.0495 217032128 312 + 79.0543 3975078.5 5 + 96.0808 693637888 999 + 119.0732 1935036.6 2 + 176.0711 5632143.5 8 + 245.9784 2704503.2 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006205.txt b/Eawag/MSBNK-Eawag-EQ10006205.txt new file mode 100644 index 00000000000..1a403958c0b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006205.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10006205 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.098 min +MS$FOCUSED_ION: BASE_PEAK 572.1038 +MS$FOCUSED_ION: PRECURSOR_M/Z 572.1041 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kb-9000000000-f3c7eb425fdfd237fd1b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 0.08 + 79.0541 C6H7+ 1 79.0542 -1.75 + 96.0808 C6H10N+ 1 96.0808 0.05 + 119.073 C8H9N+ 1 119.073 0.44 + 176.0705 C10H10NO2+ 1 176.0706 -0.55 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 68.0495 345133984 686 + 79.0541 8091105.5 16 + 96.0808 501939872 999 + 119.073 3149042.8 6 + 176.0705 3412332.8 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006206.txt b/Eawag/MSBNK-Eawag-EQ10006206.txt new file mode 100644 index 00000000000..12d8141c7eb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006206.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10006206 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.098 min +MS$FOCUSED_ION: BASE_PEAK 572.1038 +MS$FOCUSED_ION: PRECURSOR_M/Z 572.1041 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-9000000000-904e0d9c9972f659929b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 0.08 + 79.0545 C6H7+ 1 79.0542 2.88 + 96.0808 C6H10N+ 1 96.0808 0.05 + 118.0655 C8H8N+ 1 118.0651 2.89 + 119.0728 C8H9N+ 1 119.073 -1.16 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 68.0495 419980832 999 + 79.0545 8358799.5 19 + 96.0808 300721248 715 + 118.0655 2757028.2 6 + 119.0728 2161479.5 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006207.txt b/Eawag/MSBNK-Eawag-EQ10006207.txt new file mode 100644 index 00000000000..b0497fa046b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006207.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10006207 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.098 min +MS$FOCUSED_ION: BASE_PEAK 572.1038 +MS$FOCUSED_ION: PRECURSOR_M/Z 572.1041 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-3a350cdd9bb0d4b6c251 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 -0.26 + 77.0386 C6H5+ 1 77.0386 0.29 + 79.0543 C6H7+ 1 79.0542 0.37 + 91.0541 C7H7+ 1 91.0542 -1.25 + 95.049 C6H7O+ 1 95.0491 -1.03 + 96.0808 C6H10N+ 1 96.0808 -0.19 + 105.0447 C6H5N2+ 1 105.0447 0.13 + 118.065 C8H8N+ 1 118.0651 -1.31 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 68.0495 560639744 999 + 77.0386 5679222 10 + 79.0543 13563409 24 + 91.0541 2538089.2 4 + 95.049 4898833 8 + 96.0808 101490136 180 + 105.0447 2050973.4 3 + 118.065 3290521 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006208.txt b/Eawag/MSBNK-Eawag-EQ10006208.txt new file mode 100644 index 00000000000..bf76070e291 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006208.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10006208 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.098 min +MS$FOCUSED_ION: BASE_PEAK 572.1038 +MS$FOCUSED_ION: PRECURSOR_M/Z 572.1041 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-7b0c333250302d4cf851 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 -0.15 + 77.0384 C6H5+ 1 77.0386 -1.79 + 79.0544 C6H7+ 1 79.0542 1.82 + 89.0383 C7H5+ 1 89.0386 -3.16 + 91.0542 C7H7+ 1 91.0542 -0.08 + 95.0492 C6H7O+ 1 95.0491 0.66 + 96.0807 C6H10N+ 1 96.0808 -0.35 + 105.0445 C6H5N2+ 1 105.0447 -1.76 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 68.0495 531166848 999 + 77.0384 10324532 19 + 79.0544 9091819 17 + 89.0383 2121215.5 3 + 91.0542 4451446.5 8 + 95.0492 8058239.5 15 + 96.0807 23895102 44 + 105.0445 3227543.8 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006209.txt b/Eawag/MSBNK-Eawag-EQ10006209.txt new file mode 100644 index 00000000000..5ab4968a382 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006209.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10006209 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-605 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.098 min +MS$FOCUSED_ION: BASE_PEAK 572.1038 +MS$FOCUSED_ION: PRECURSOR_M/Z 572.1041 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-99b0ef964dbec4ebd7ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 -0.03 + 77.0385 C6H5+ 1 77.0386 -1 + 79.0543 C6H7+ 1 79.0542 0.57 + 80.0496 C5H6N+ 1 80.0495 1.11 + 89.0384 C7H5+ 1 89.0386 -2.04 + 91.0543 C7H7+ 1 91.0542 0.93 + 95.0491 C6H7O+ 1 95.0491 -0.47 + 96.0806 C6H10N+ 1 96.0808 -1.62 + 105.0445 C6H5N2+ 1 105.0447 -2.27 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 68.0495 372722656 999 + 77.0385 9433363 25 + 79.0543 5606255.5 15 + 80.0496 1695081.2 4 + 89.0384 1601855.5 4 + 91.0543 2970993 7 + 95.0491 10350616 27 + 96.0806 3265528.5 8 + 105.0445 2802823.8 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006251.txt b/Eawag/MSBNK-Eawag-EQ10006251.txt new file mode 100644 index 00000000000..1863456da77 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006251.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10006251 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-603 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.066 min +MS$FOCUSED_ION: BASE_PEAK 570.0895 +MS$FOCUSED_ION: PRECURSOR_M/Z 570.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000090000-fb299f3a7cbbca1fe9f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 174.056 C10H8NO2- 1 174.0561 -0.33 + 395.0256 C16H16IN2O2- 1 395.0262 -1.61 + 429.9942 C19H13INO3- 1 429.9946 -0.81 + 570.0897 C26H25IN3O4- 1 570.0895 0.23 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 174.056 8028279.5 51 + 395.0256 7554911.5 48 + 429.9942 5373270.5 34 + 570.0897 157079328 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006252.txt b/Eawag/MSBNK-Eawag-EQ10006252.txt new file mode 100644 index 00000000000..61fb114a484 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006252.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10006252 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-603 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.066 min +MS$FOCUSED_ION: BASE_PEAK 570.0895 +MS$FOCUSED_ION: PRECURSOR_M/Z 570.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00fr-0901400000-3e997b2c11ba68b7e55a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.9051 I- 1 126.905 0.62 + 139.0881 C7H11N2O- 1 139.0877 3.03 + 174.056 C10H8NO2- 1 174.0561 -0.41 + 175.0592 C5H9N3O4- 1 175.0599 -3.73 + 216.9522 C7H6I- 1 216.952 1.16 + 395.0261 C16H16IN2O2- 1 395.0262 -0.37 + 429.9946 C19H13INO3- 1 429.9946 0.11 + 570.0903 C26H25IN3O4- 1 570.0895 1.41 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 126.9051 2769736.8 32 + 139.0881 692396.3 8 + 174.056 85194496 999 + 175.0592 1940930.5 22 + 216.9522 489882.5 5 + 395.0261 18898102 221 + 429.9946 49288308 577 + 570.0903 8700848 102 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006253.txt b/Eawag/MSBNK-Eawag-EQ10006253.txt new file mode 100644 index 00000000000..1c2c6cae07e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006253.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10006253 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-603 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.066 min +MS$FOCUSED_ION: BASE_PEAK 570.0895 +MS$FOCUSED_ION: PRECURSOR_M/Z 570.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900100000-6160fd33b7a83e461000 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.905 I- 1 126.905 -0.41 + 132.0455 C8H6NO- 1 132.0455 0.1 + 139.0876 C7H11N2O- 1 139.0877 -0.92 + 172.0405 C10H6NO2- 1 172.0404 0.6 + 174.056 C10H8NO2- 1 174.0561 -0.5 + 175.0593 C5H9N3O4- 1 175.0599 -3.12 + 200.0351 C11H6NO3- 1 200.0353 -1.03 + 214.0504 C12H8NO3- 1 214.051 -2.79 + 216.9526 C7H6I- 1 216.952 3.06 + 226.0509 C13H8NO3- 1 226.051 -0.43 + 303.0888 C19H13NO3- 1 303.0901 -4.37 + 395.0261 C16H16IN2O2- 1 395.0262 -0.29 + 429.9946 C19H13INO3- 1 429.9946 0.04 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 126.905 14545759 154 + 132.0455 366922 3 + 139.0876 1548034.6 16 + 172.0405 158740.1 1 + 174.056 93968904 999 + 175.0593 2506371 26 + 200.0351 2251730.2 23 + 214.0504 399497.8 4 + 216.9526 284950.8 3 + 226.0509 196400.3 2 + 303.0888 365132.9 3 + 395.0261 1700388.9 18 + 429.9946 16945934 180 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006254.txt b/Eawag/MSBNK-Eawag-EQ10006254.txt new file mode 100644 index 00000000000..ac466f93a29 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006254.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10006254 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-603 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.066 min +MS$FOCUSED_ION: BASE_PEAK 570.0895 +MS$FOCUSED_ION: PRECURSOR_M/Z 570.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-21bd041bbdc86e1fb68e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -0.67 + 107.0506 C7H7O- 1 107.0502 2.98 + 118.0662 C8H8N- 1 118.0662 -0.22 + 126.905 I- 1 126.905 -0.53 + 131.0504 C9H7O- 1 131.0502 1.47 + 132.0454 C8H6NO- 1 132.0455 -0.71 + 133.0298 C8H5O2- 1 133.0295 2.22 + 139.0873 C7H11N2O- 1 139.0877 -2.56 + 146.0611 C9H8NO- 1 146.0611 -0.16 + 172.0406 C10H6NO2- 1 172.0404 0.87 + 174.0559 C10H8NO2- 1 174.0561 -0.59 + 175.0408 C10H7O3- 1 175.0401 4.35 + 175.0591 C5H9N3O4- 1 175.0599 -4.34 + 200.0352 C11H6NO3- 1 200.0353 -0.64 + 214.0514 C12H8NO3- 1 214.051 1.98 + 226.0515 C13H8NO3- 2 226.051 2.4 + 303.0909 C19H13NO3- 1 303.0901 2.58 + 429.9936 C19H13INO3- 1 429.9946 -2.23 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 65.9985 631946.4 7 + 107.0506 376421 4 + 118.0662 1165827.4 13 + 126.905 18052582 212 + 131.0504 545926.1 6 + 132.0454 3253089.8 38 + 133.0298 255396.6 3 + 139.0873 1210494.6 14 + 146.0611 1456669.9 17 + 172.0406 599787.8 7 + 174.0559 84685168 999 + 175.0408 200900.8 2 + 175.0591 1993068.2 23 + 200.0352 2169370.5 25 + 214.0514 764080.4 9 + 226.0515 280555.8 3 + 303.0909 456142.4 5 + 429.9936 863500.2 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006255.txt b/Eawag/MSBNK-Eawag-EQ10006255.txt new file mode 100644 index 00000000000..4124afdd7eb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006255.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10006255 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-603 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.066 min +MS$FOCUSED_ION: BASE_PEAK 570.0895 +MS$FOCUSED_ION: PRECURSOR_M/Z 570.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-1ec4a3bb45c58a9062ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0192 C4H2N- 1 64.0193 -0.44 + 65.9985 C3NO- 1 65.9985 -0.67 + 90.0351 C6H4N- 1 90.0349 1.76 + 104.0509 C7H6N- 1 104.0506 3.14 + 107.0503 C7H7O- 1 107.0502 0.7 + 118.0663 C8H8N- 1 118.0662 0.43 + 122.061 C7H8NO- 1 122.0611 -0.99 + 126.905 I- 1 126.905 -0.35 + 131.0381 C8H5NO- 1 131.0377 3.71 + 131.05 C9H7O- 1 131.0502 -2.14 + 132.0454 C8H6NO- 1 132.0455 -0.71 + 133.0293 C8H5O2- 1 133.0295 -1.45 + 139.0878 C7H11N2O- 1 139.0877 0.73 + 146.0611 C9H8NO- 1 146.0611 -0.58 + 158.0243 C9H4NO2- 1 158.0248 -3.04 + 172.0403 C10H6NO2- 1 172.0404 -0.55 + 174.056 C10H8NO2- 1 174.0561 -0.41 + 175.0594 C5H9N3O4- 1 175.0599 -2.6 + 200.035 C11H6NO3- 1 200.0353 -1.71 + 214.0516 C12H8NO3- 1 214.051 2.84 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 64.0192 247797.8 4 + 65.9985 1532305.5 27 + 90.0351 513739.8 9 + 104.0509 324299 5 + 107.0503 688941.9 12 + 118.0663 3127017.5 55 + 122.061 454722.6 8 + 126.905 20266606 357 + 131.0381 269893.4 4 + 131.05 1377166 24 + 132.0454 11277316 198 + 133.0293 841278.8 14 + 139.0878 725064.9 12 + 146.0611 3614770.8 63 + 158.0243 590796.4 10 + 172.0403 408151.8 7 + 174.056 56655912 999 + 175.0594 1620574.1 28 + 200.035 849233.4 14 + 214.0516 860443.3 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006256.txt b/Eawag/MSBNK-Eawag-EQ10006256.txt new file mode 100644 index 00000000000..fc7d7c74fd4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006256.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10006256 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-603 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.066 min +MS$FOCUSED_ION: BASE_PEAK 570.0895 +MS$FOCUSED_ION: PRECURSOR_M/Z 570.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00gi-0900000000-665f2f66a63b035b0bb5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0192 C4H2N- 1 64.0193 -1.63 + 65.9986 C3NO- 1 65.9985 0.25 + 90.0348 C6H4N- 1 90.0349 -1.12 + 104.0506 C7H6N- 1 104.0506 -0.01 + 107.0501 C7H7O- 1 107.0502 -1.73 + 118.0662 C8H8N- 1 118.0662 -0.41 + 122.0612 C7H8NO- 1 122.0611 0.51 + 126.905 I- 1 126.905 -0.35 + 130.0422 C9H6O- 1 130.0424 -1.69 + 131.0378 C8H5NO- 1 131.0377 1.03 + 131.0503 C9H7O- 1 131.0502 0.31 + 132.0454 C8H6NO- 1 132.0455 -0.48 + 133.0292 C8H5O2- 1 133.0295 -2.6 + 139.0872 C7H11N2O- 1 139.0877 -3.77 + 144.0456 C9H6NO- 1 144.0455 0.95 + 146.0611 C9H8NO- 1 146.0611 -0.58 + 158.0248 C9H4NO2- 1 158.0248 0.24 + 172.0398 C10H6NO2- 1 172.0404 -3.21 + 174.056 C10H8NO2- 1 174.0561 -0.5 + 175.0593 C5H9N3O4- 1 175.0599 -3.12 + 214.0505 C12H8NO3- 1 214.051 -2.08 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 64.0192 697559.2 29 + 65.9986 1809317.4 75 + 90.0348 1838497.6 76 + 104.0506 868079.8 36 + 107.0501 1131458.8 47 + 118.0662 4899478 204 + 122.0612 1024750.4 42 + 126.905 19354252 807 + 130.0422 251070.5 10 + 131.0378 419576.2 17 + 131.0503 1635179.2 68 + 132.0454 12346641 514 + 133.0292 872520.6 36 + 139.0872 226793.3 9 + 144.0456 282842.3 11 + 146.0611 4216028.5 175 + 158.0248 359309.7 14 + 172.0398 256994 10 + 174.056 23953134 999 + 175.0593 396510 16 + 214.0505 520466.4 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006257.txt b/Eawag/MSBNK-Eawag-EQ10006257.txt new file mode 100644 index 00000000000..69acc27b16a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006257.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10006257 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-603 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.066 min +MS$FOCUSED_ION: BASE_PEAK 570.0895 +MS$FOCUSED_ION: PRECURSOR_M/Z 570.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-1900000000-ac58dcb4898f4995c008 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0193 C4H2N- 1 64.0193 0.75 + 65.9985 C3NO- 1 65.9985 0.14 + 89.0399 C7H5- 1 89.0397 2.49 + 90.0349 C6H4N- 1 90.0349 -0.44 + 92.0505 C6H6N- 1 92.0506 -1.12 + 103.0429 C7H5N- 1 103.0427 1.39 + 104.0506 C7H6N- 1 104.0506 0.72 + 107.0504 C7H7O- 1 107.0502 1.05 + 118.0662 C8H8N- 1 118.0662 -0.15 + 122.0611 C7H8NO- 1 122.0611 -0.43 + 126.905 I- 1 126.905 -0.1 + 130.0427 C9H6O- 1 130.0424 2.42 + 131.0376 C8H5NO- 1 131.0377 -0.49 + 131.0506 C9H7O- 1 131.0502 2.4 + 132.0454 C8H6NO- 1 132.0455 -0.48 + 133.0292 C8H5O2- 1 133.0295 -2.49 + 146.0613 C9H8NO- 1 146.0611 1.09 + 174.056 C10H8NO2- 1 174.0561 -0.15 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 64.0193 836049.8 38 + 65.9985 1471825.9 68 + 89.0399 499834.5 23 + 90.0349 3668370.8 170 + 92.0505 236322.6 10 + 103.0429 274917.8 12 + 104.0506 821534.9 38 + 107.0504 607804.1 28 + 118.0662 5766797.5 268 + 122.0611 747707.5 34 + 126.905 21467558 999 + 130.0427 167885.4 7 + 131.0376 934539.6 43 + 131.0506 536000.4 24 + 132.0454 5854296.5 272 + 133.0292 327846.8 15 + 146.0613 1353607.6 62 + 174.056 2784372 129 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006258.txt b/Eawag/MSBNK-Eawag-EQ10006258.txt new file mode 100644 index 00000000000..8a4d9c2bafd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006258.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10006258 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-603 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.066 min +MS$FOCUSED_ION: BASE_PEAK 570.0895 +MS$FOCUSED_ION: PRECURSOR_M/Z 570.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-1900000000-30c4c32ff3511e737af7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0193 C4H2N- 1 64.0193 0.27 + 65.0032 C4HO- 1 65.0033 -1.83 + 65.9985 C3NO- 1 65.9985 -0.55 + 89.0394 C7H5- 1 89.0397 -3.42 + 90.0349 C6H4N- 1 90.0349 -0.44 + 92.0507 C6H6N- 1 92.0506 1.53 + 103.0431 C7H5N- 1 103.0427 2.95 + 104.0508 C7H6N- 1 104.0506 1.97 + 107.0501 C7H7O- 1 107.0502 -1.02 + 118.0662 C8H8N- 1 118.0662 0.17 + 126.9049 I- 1 126.905 -0.59 + 131.0378 C8H5NO- 1 131.0377 1.14 + 132.0456 C8H6NO- 1 132.0455 0.68 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 64.0193 703920.1 38 + 65.0032 160820.2 8 + 65.9985 1329618.4 72 + 89.0394 334262.4 18 + 90.0349 1983954 107 + 92.0507 392829.8 21 + 103.0431 257421.3 13 + 104.0508 255961.8 13 + 107.0501 141473.1 7 + 118.0662 1631871.6 88 + 126.9049 18392948 999 + 131.0378 306821.9 16 + 132.0456 1141916.6 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006259.txt b/Eawag/MSBNK-Eawag-EQ10006259.txt new file mode 100644 index 00000000000..64dadd4dffe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006259.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10006259 +RECORD_TITLE: BI-1750; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100062 +CH$NAME: BI-1750 +CH$NAME: (1R,3S,4S)-N-[(2S)-3-(4-iodophenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H26IN3O4 +CH$EXACT_MASS: 571.096804312 +CH$SMILES: CC1=CC(=O)OC2=C1C=CC(NC(=O)[C@H](CC1=CC=C(I)C=C1)NC(=O)[C@H]1N[C@@H]3CC[C@H]1C3)=C2 +CH$IUPAC: InChI=1S/C26H26IN3O4/c1-14-10-23(31)34-22-13-19(8-9-20(14)22)29-25(32)21(11-15-2-5-17(27)6-3-15)30-26(33)24-16-4-7-18(12-16)28-24/h2-3,5-6,8-10,13,16,18,21,24,28H,4,7,11-12H2,1H3,(H,29,32)(H,30,33)/t16-,18+,21-,24-/m0/s1 +CH$LINK: PUBCHEM CID:168310312 +CH$LINK: INCHIKEY SMBGQKRFOLAZJG-JUUKQFNXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-603 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.066 min +MS$FOCUSED_ION: BASE_PEAK 570.0895 +MS$FOCUSED_ION: PRECURSOR_M/Z 570.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-1900000000-4d2e2709825224eba7ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0192 C4H2N- 1 64.0193 -0.92 + 65.9984 C3NO- 1 65.9985 -2.29 + 90.0349 C6H4N- 1 90.0349 -0.7 + 92.0507 C6H6N- 1 92.0506 1.28 + 118.0664 C8H8N- 1 118.0662 1.2 + 126.905 I- 1 126.905 -0.47 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 64.0192 305079.4 17 + 65.9984 858134.9 49 + 90.0349 577087.9 33 + 92.0507 305943.5 17 + 118.0664 320042.6 18 + 126.905 17348038 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006401.txt b/Eawag/MSBNK-Eawag-EQ10006401.txt new file mode 100644 index 00000000000..cda35d16b18 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006401.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10006401 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.545 min +MS$FOCUSED_ION: BASE_PEAK 224.118 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0090000000-e1b6eb9e6325e6065bc5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 224.1182 C14H14N3+ 1 224.1182 -0.21 + 225.1212 C9H15N5O2+ 1 225.122 -3.74 + 353.1758 C23H21N4+ 2 353.1761 -0.83 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 224.1182 42060096 999 + 225.1212 1716756.6 40 + 353.1758 1601029.8 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006402.txt b/Eawag/MSBNK-Eawag-EQ10006402.txt new file mode 100644 index 00000000000..f61e9cb5b26 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006402.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10006402 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.545 min +MS$FOCUSED_ION: BASE_PEAK 224.118 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-1090000000-a3cb0350a8e535f405e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0603 C5H7N2+ 1 95.0604 -0.5 + 224.1181 C14H14N3+ 1 224.1182 -0.48 + 225.1213 C9H15N5O2+ 1 225.122 -3.2 + 234.0906 C16H12NO+ 2 234.0913 -3.2 + 241.1452 C14H17N4+ 2 241.1448 1.8 + 257.1084 C18H13N2+ 1 257.1073 4.34 + 277.0964 C15H11N5O+ 2 277.0958 2.11 + 353.175 C23H21N4+ 1 353.1761 -2.9 + 388.1212 C26H16N2O2+ 2 388.1206 1.37 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 95.0603 6183162 127 + 224.1181 48385240 999 + 225.1213 2794606.5 57 + 234.0906 370728.8 7 + 241.1452 188357.4 3 + 257.1084 90945 1 + 277.0964 270559.8 5 + 353.175 862717.4 17 + 388.1212 863139.7 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006403.txt b/Eawag/MSBNK-Eawag-EQ10006403.txt new file mode 100644 index 00000000000..e7067a9fc5c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006403.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10006403 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.545 min +MS$FOCUSED_ION: BASE_PEAK 224.118 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9040000000-f0f12504bac38da6c69f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0493 C4H6N+ 1 68.0495 -2.05 + 95.0603 C5H7N2+ 1 95.0604 -0.66 + 96.0571 C6H8O+ 1 96.057 1.62 + 224.1182 C14H14N3+ 1 224.1182 -0.07 + 225.1215 C9H15N5O2+ 1 225.122 -2.39 + 234.0909 C16H12NO+ 2 234.0913 -1.76 + 241.145 C14H17N4+ 2 241.1448 0.92 + 353.1745 C23H21N4+ 1 353.1761 -4.46 + 360.1237 C23H14N5+ 1 360.1244 -1.8 + 387.1143 C26H15N2O2+ 1 387.1128 3.77 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 68.0493 255794.5 6 + 95.0603 38758612 999 + 96.0571 129575.6 3 + 224.1182 16657517 429 + 225.1215 1050420.1 27 + 234.0909 624786.1 16 + 241.145 115273.5 2 + 353.1745 101529.9 2 + 360.1237 304313.1 7 + 387.1143 145053.7 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006404.txt b/Eawag/MSBNK-Eawag-EQ10006404.txt new file mode 100644 index 00000000000..6f11b3ca61b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006404.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10006404 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.545 min +MS$FOCUSED_ION: BASE_PEAK 224.118 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-e5c90e2c5ba6b5930b68 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0494 C4H6N+ 1 68.0495 -0.59 + 95.0603 C5H7N2+ 1 95.0604 -0.66 + 96.0638 H8N4O2+ 1 96.0642 -4.43 + 206.0968 C15H12N+ 1 206.0964 1.6 + 224.1182 C14H14N3+ 1 224.1182 -0.21 + 232.0763 C16H10NO+ 1 232.0757 2.6 + 359.1188 C25H15N2O+ 1 359.1179 2.48 + 360.1254 C23H14N5+ 2 360.1244 2.86 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 68.0494 1023381.6 19 + 95.0603 52030152 999 + 96.0638 906223.1 17 + 206.0968 294746.1 5 + 224.1182 1507671.2 28 + 232.0763 124178.1 2 + 359.1188 273057.8 5 + 360.1254 217597.3 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006405.txt b/Eawag/MSBNK-Eawag-EQ10006405.txt new file mode 100644 index 00000000000..9aaccafb719 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006405.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10006405 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.545 min +MS$FOCUSED_ION: BASE_PEAK 224.118 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-5925173ebe8b355875a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0494 C4H6N+ 1 68.0495 -1.04 + 95.0603 C5H7N2+ 1 95.0604 -0.82 + 96.0571 C6H8O+ 1 96.057 1.06 + 130.0651 C9H8N+ 1 130.0651 -0.07 + 206.0961 C15H12N+ 1 206.0964 -1.81 + 216.0805 C16H10N+ 1 216.0808 -1.05 + 224.119 C14H14N3+ 2 224.1182 3.6 + 232.0763 C16H10NO+ 1 232.0757 2.8 + 233.0834 C16H11NO+ 1 233.0835 -0.34 + 359.1186 C25H15N2O+ 1 359.1179 1.97 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 68.0494 2221983.2 46 + 95.0603 47821936 999 + 96.0571 129066.3 2 + 130.0651 158045.4 3 + 206.0961 345177.1 7 + 216.0805 123628.7 2 + 224.119 124185.3 2 + 232.0763 209418.1 4 + 233.0834 105765.2 2 + 359.1186 208452.8 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006406.txt b/Eawag/MSBNK-Eawag-EQ10006406.txt new file mode 100644 index 00000000000..1eca79fe6b3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006406.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10006406 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.545 min +MS$FOCUSED_ION: BASE_PEAK 224.118 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-7461430bd89812a32fd0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0494 C4H6N+ 1 68.0495 -0.48 + 95.0603 C5H7N2+ 1 95.0604 -0.42 + 130.0651 C9H8N+ 1 130.0651 -0.43 + 204.0808 C15H10N+ 1 204.0808 0.24 + 205.0884 C15H11N+ 1 205.0886 -1.09 + 206.0965 C15H12N+ 1 206.0964 0.49 + 216.0809 C16H10N+ 1 216.0808 0.79 + 217.0895 C16H11N+ 1 217.0886 4.1 + 232.0759 C16H10NO+ 1 232.0757 0.89 + 233.0834 C16H11NO+ 1 233.0835 -0.48 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 68.0494 5194261 126 + 95.0603 41083028 999 + 130.0651 122374.4 2 + 204.0808 326804.2 7 + 205.0884 214373.6 5 + 206.0965 189687.6 4 + 216.0809 103880.6 2 + 217.0895 88873.4 2 + 232.0759 156880.3 3 + 233.0834 266152.8 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006407.txt b/Eawag/MSBNK-Eawag-EQ10006407.txt new file mode 100644 index 00000000000..8733f529c7f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006407.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10006407 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.545 min +MS$FOCUSED_ION: BASE_PEAK 224.118 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kb-9000000000-d1f6057e435e995bfc96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.023 C5H3+ 1 63.0229 0.8 + 68.0494 C4H6N+ 1 68.0495 -0.59 + 77.0385 C6H5+ 1 77.0386 -1.5 + 95.0603 C5H7N2+ 1 95.0604 -0.82 + 115.0541 C9H7+ 1 115.0542 -1.48 + 130.0656 C9H8N+ 1 130.0651 3.44 + 189.0698 C15H9+ 1 189.0699 -0.62 + 204.0808 C15H10N+ 1 204.0808 0.17 + 205.0876 C15H11N+ 1 205.0886 -4.66 + 216.0815 C16H10N+ 1 216.0808 3.47 + 217.0887 C16H11N+ 1 217.0886 0.66 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 63.023 248954.5 18 + 68.0494 6881833 506 + 77.0385 71898.6 5 + 95.0603 13583144 999 + 115.0541 121338.6 8 + 130.0656 115184.3 8 + 189.0698 105055.7 7 + 204.0808 683842.9 50 + 205.0876 100668 7 + 216.0815 88010.8 6 + 217.0887 91723.5 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006408.txt b/Eawag/MSBNK-Eawag-EQ10006408.txt new file mode 100644 index 00000000000..ae1e0d343be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006408.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10006408 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.545 min +MS$FOCUSED_ION: BASE_PEAK 224.118 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-9010000000-0470bc4722bfbc070757 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 1 63.0229 -1.56 + 68.0495 C4H6N+ 1 68.0495 -0.26 + 77.0386 C6H5+ 1 77.0386 -0.31 + 95.0603 C5H7N2+ 1 95.0604 -0.66 + 176.0625 C14H8+ 1 176.0621 2.44 + 203.0737 C15H9N+ 1 203.073 3.46 + 204.0808 C15H10N+ 1 204.0808 0.02 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 63.0228 472850.5 140 + 68.0495 3358163.5 999 + 77.0386 132586.5 39 + 95.0603 2834793 843 + 176.0625 148210.6 44 + 203.0737 211420.3 62 + 204.0808 561461.4 167 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006409.txt b/Eawag/MSBNK-Eawag-EQ10006409.txt new file mode 100644 index 00000000000..78b1dfed84b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006409.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10006409 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.545 min +MS$FOCUSED_ION: BASE_PEAK 224.118 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9110000000-38d8abed2486ef5ba7d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 0.19 + 68.0495 C4H6N+ 1 68.0495 -0.03 + 89.0385 C7H5+ 1 89.0386 -0.84 + 95.0603 C5H7N2+ 1 95.0604 -0.34 + 150.0468 C12H6+ 1 150.0464 2.46 + 176.0626 C14H8+ 1 176.0621 3.22 + 203.0734 C15H9N+ 1 203.073 2.26 + 204.0798 C15H10N+ 1 204.0808 -4.62 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 63.0229 525100.3 447 + 68.0495 1173353.1 999 + 89.0385 140409.1 119 + 95.0603 435741.8 370 + 150.0468 131260.7 111 + 176.0626 183936.1 156 + 203.0734 167577.9 142 + 204.0798 177484 151 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006451.txt b/Eawag/MSBNK-Eawag-EQ10006451.txt new file mode 100644 index 00000000000..e5ffca9bcee --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006451.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10006451 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-547 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.534 min +MS$FOCUSED_ION: BASE_PEAK 515.2198 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0010090000-b8b86c7e3d589245c5e0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 232.0765 C16H10NO- 2 232.0768 -1.38 + 275.0825 C17H11N2O2- 2 275.0826 -0.33 + 515.2201 C31H27N6O2- 1 515.2201 -0.03 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 232.0765 466393.8 28 + 275.0825 2774399.5 168 + 515.2201 16423300 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006452.txt b/Eawag/MSBNK-Eawag-EQ10006452.txt new file mode 100644 index 00000000000..20297d1034a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006452.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10006452 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-547 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.534 min +MS$FOCUSED_ION: BASE_PEAK 515.2198 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-003r-0090000000-558f899bd46e9d041e5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0246 C8H4NO2- 1 146.0248 -1.04 + 231.0692 C16H9NO- 1 231.069 0.92 + 232.0768 C16H10NO- 1 232.0768 -0.06 + 233.0801 C9H9N6O2- 1 233.0792 3.52 + 246.0794 C16H10N2O- 2 246.0799 -1.83 + 247.0875 C16H11N2O- 2 247.0877 -0.58 + 275.0826 C17H11N2O2- 2 275.0826 0 + 515.2204 C31H27N6O2- 1 515.2201 0.56 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 146.0246 143690.5 14 + 231.0692 104271.7 10 + 232.0768 10067997 999 + 233.0801 696757.2 69 + 246.0794 61578.8 6 + 247.0875 319845.2 31 + 275.0826 8186888 812 + 515.2204 576268.6 57 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006453.txt b/Eawag/MSBNK-Eawag-EQ10006453.txt new file mode 100644 index 00000000000..aee43ae691b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006453.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10006453 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-547 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.534 min +MS$FOCUSED_ION: BASE_PEAK 515.2198 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0090000000-59ee6745ffc9c00c1da4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0664 C9H8N- 1 130.0662 1.08 + 146.0247 C8H4NO2- 1 146.0248 -0.21 + 204.0816 C15H10N- 1 204.0819 -1.39 + 231.0689 C16H9NO- 1 231.069 -0.33 + 232.0767 C16H10NO- 1 232.0768 -0.26 + 233.079 C9H9N6O2- 1 233.0792 -1.26 + 246.0798 C16H10N2O- 1 246.0799 -0.09 + 247.0876 C16H11N2O- 1 247.0877 -0.39 + 257.0718 C17H9N2O- 2 257.072 -0.83 + 273.0665 C17H9N2O2- 2 273.067 -1.7 + 274.0746 C15H8N5O- 2 274.0734 4.27 + 275.0826 C17H11N2O2- 2 275.0826 0 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 130.0664 76934.3 6 + 146.0247 434283.2 36 + 204.0816 306251.6 26 + 231.0689 1172269 99 + 232.0767 11743872 999 + 233.079 950041.2 80 + 246.0798 272036.9 23 + 247.0876 1061084.2 90 + 257.0718 457733.4 38 + 273.0665 70586.5 6 + 274.0746 77252.2 6 + 275.0826 1693037.2 144 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006454.txt b/Eawag/MSBNK-Eawag-EQ10006454.txt new file mode 100644 index 00000000000..525579751c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006454.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ10006454 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-547 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.534 min +MS$FOCUSED_ION: BASE_PEAK 515.2198 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0090000000-c8c5bbc71545b507581f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0507 C8H6N- 1 116.0506 0.76 + 118.0296 C7H4NO- 1 118.0298 -1.83 + 130.066 C9H8N- 1 130.0662 -1.5 + 143.0616 C9H7N2- 1 143.0615 0.58 + 145.0776 C9H9N2- 1 145.0771 3.56 + 146.0248 C8H4NO2- 1 146.0248 0.21 + 166.0665 C12H8N- 1 166.0662 1.86 + 203.0739 C15H9N- 1 203.074 -0.51 + 204.082 C15H10N- 1 204.0819 0.41 + 217.0776 C15H9N2- 1 217.0771 2.15 + 219.0919 C15H11N2- 1 219.0928 -4.11 + 231.069 C16H9NO- 1 231.069 0.06 + 232.0767 C16H10NO- 1 232.0768 -0.19 + 246.0799 C16H10N2O- 1 246.0799 0.1 + 247.0877 C16H11N2O- 1 247.0877 0.1 + 257.0722 C17H9N2O- 1 257.072 0.72 + 261.0665 C16H9N2O2- 2 261.067 -1.79 + 273.0677 C17H9N2O2- 1 273.067 2.77 + 274.0727 C15H8N5O- 1 274.0734 -2.74 + 275.083 C17H11N2O2- 1 275.0826 1.33 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 116.0507 67515.2 11 + 118.0296 66746.9 11 + 130.066 162051.3 26 + 143.0616 49290.6 8 + 145.0776 21977.7 3 + 146.0248 660353.6 109 + 166.0665 47989.1 7 + 203.0739 232547.8 38 + 204.082 817994.8 136 + 217.0776 23115.7 3 + 219.0919 111134.8 18 + 231.069 4734263 787 + 232.0767 6002817.5 999 + 246.0799 495912.1 82 + 247.0877 744972.4 123 + 257.0722 411456 68 + 261.0665 45259.9 7 + 273.0677 150000.7 24 + 274.0727 41584.3 6 + 275.083 190136.2 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006455.txt b/Eawag/MSBNK-Eawag-EQ10006455.txt new file mode 100644 index 00000000000..9f3f08aae3e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006455.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ10006455 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-547 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.534 min +MS$FOCUSED_ION: BASE_PEAK 515.2198 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0190000000-6d8de325c6c93c57cd08 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0503 C8H6N- 1 116.0506 -2 + 118.0299 C7H4NO- 1 118.0298 0.5 + 129.0583 C9H7N- 1 129.0584 -0.81 + 130.0661 C9H8N- 1 130.0662 -0.68 + 141.0455 C9H5N2- 1 141.0458 -2.04 + 143.0615 C9H7N2- 1 143.0615 0.26 + 145.0766 C9H9N2- 1 145.0771 -3.91 + 146.0247 C8H4NO2- 1 146.0248 -0.63 + 166.0668 C12H8N- 1 166.0662 3.24 + 203.0739 C15H9N- 1 203.074 -0.58 + 204.0825 C15H10N- 1 204.0819 2.87 + 217.0773 C15H9N2- 1 217.0771 0.68 + 219.0926 C15H11N2- 1 219.0928 -0.63 + 231.069 C16H9NO- 1 231.069 0.26 + 232.0763 C16H10NO- 2 232.0768 -2.3 + 246.0803 C16H10N2O- 1 246.0799 1.77 + 247.0877 C16H11N2O- 1 247.0877 0.16 + 257.073 C17H9N2O- 1 257.072 3.8 + 261.0669 C16H9N2O2- 2 261.067 -0.16 + 273.0661 C17H9N2O2- 2 273.067 -3.27 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 116.0503 78605.3 13 + 118.0299 87451.2 14 + 129.0583 48195.6 8 + 130.0661 238721.9 40 + 141.0455 54879 9 + 143.0615 55824.7 9 + 145.0766 37256.6 6 + 146.0247 649342.5 110 + 166.0668 38499.7 6 + 203.0739 1045583.2 178 + 204.0825 783074.3 133 + 217.0773 91153.5 15 + 219.0926 74630.8 12 + 231.069 5848418.5 999 + 232.0763 1658115.9 283 + 246.0803 267375.7 45 + 247.0877 233831 39 + 257.073 167381.6 28 + 261.0669 46128.6 7 + 273.0661 98043 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006456.txt b/Eawag/MSBNK-Eawag-EQ10006456.txt new file mode 100644 index 00000000000..9c1104d9e7f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006456.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ10006456 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-547 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.534 min +MS$FOCUSED_ION: BASE_PEAK 515.2198 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f89-0290000000-b935415e1dc4cdfb42a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0192 C6H3O- 1 91.0189 2.67 + 116.0505 C8H6N- 1 116.0506 -0.36 + 117.022 C7H3NO- 1 117.022 -0.28 + 118.03 C7H4NO- 1 118.0298 1.15 + 129.0586 C9H7N- 1 129.0584 1.56 + 130.0661 C9H8N- 1 130.0662 -1.27 + 141.0457 C9H5N2- 1 141.0458 -1.07 + 143.0616 C9H7N2- 1 143.0615 1.22 + 146.0246 C8H4NO2- 1 146.0248 -0.73 + 155.0611 C10H7N2- 1 155.0615 -2.17 + 190.0662 C14H8N- 1 190.0662 -0.09 + 203.0742 C15H9N- 1 203.074 0.7 + 204.0825 C15H10N- 1 204.0819 3.02 + 217.0767 C15H9N2- 1 217.0771 -1.85 + 231.0691 C16H9NO- 1 231.069 0.46 + 245.0719 C16H9N2O- 2 245.072 -0.66 + 246.0801 C16H10N2O- 1 246.0799 1.15 + 256.0643 C17H8N2O- 1 256.0642 0.53 + 257.0709 C17H9N2O- 2 257.072 -4.39 + 273.0671 C17H9N2O2- 1 273.067 0.42 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 91.0192 65256.4 19 + 116.0505 149237.2 44 + 117.022 56724.7 17 + 118.03 90212.8 27 + 129.0586 42462.3 12 + 130.0661 236073 71 + 141.0457 118209.5 35 + 143.0616 60497.2 18 + 146.0246 667228.6 200 + 155.0611 36590.9 11 + 190.0662 51898.6 15 + 203.0742 1411956.4 425 + 204.0825 352370.2 106 + 217.0767 111609.5 33 + 231.0691 3318478 999 + 245.0719 80158 24 + 246.0801 80865.7 24 + 256.0643 59583.8 17 + 257.0709 61790.3 18 + 273.0671 50030.1 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006457.txt b/Eawag/MSBNK-Eawag-EQ10006457.txt new file mode 100644 index 00000000000..08e253acbd3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006457.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10006457 +RECORD_TITLE: BI-2852; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100064 +CH$NAME: BI-2852 +CH$NAME: (3S)-5-hydroxy-3-(2-(((1-((1-methylimidazol-4-yl)methyl)indol-6-yl)methylamino)methyl)-1H-indol-3-yl)-2,3-dihydroisoindol-1-one +CH$NAME: (3S)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m0/s1 +CH$LINK: PUBCHEM CID:138756246 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-PMERELPUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-547 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.534 min +MS$FOCUSED_ION: BASE_PEAK 515.2198 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gc0-1960000000-ed2679476896055e5494 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0189 C6H3O- 1 91.0189 -0.51 + 116.0504 C8H6N- 1 116.0506 -1.21 + 117.0218 C7H3NO- 1 117.022 -1.65 + 118.0295 C7H4NO- 1 118.0298 -2.73 + 129.0581 C9H7N- 1 129.0584 -2.46 + 130.0663 C9H8N- 1 130.0662 0.96 + 141.0457 C9H5N2- 1 141.0458 -0.53 + 143.0615 C9H7N2- 1 143.0615 0.37 + 146.0247 C8H4NO2- 1 146.0248 -0.31 + 155.0613 C10H7N2- 1 155.0615 -1.19 + 190.0663 C14H8N- 1 190.0662 0.39 + 203.075 C15H9N- 1 203.074 4.83 + 217.0771 C15H9N2- 1 217.0771 0.12 + 231.0694 C16H9NO- 1 231.069 1.78 + 245.0715 C16H9N2O- 2 245.072 -2.15 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 91.0189 135490 380 + 116.0504 132667.7 372 + 117.0218 130605.6 367 + 118.0295 116797 328 + 129.0581 90955.6 255 + 130.0663 118941.3 334 + 141.0457 102395 287 + 143.0615 36842.1 103 + 146.0247 248759.2 699 + 155.0613 35018 98 + 190.0663 64418.5 181 + 203.075 355425 999 + 217.0771 121639.1 341 + 231.0694 250991.8 705 + 245.0715 41272 116 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006701.txt b/Eawag/MSBNK-Eawag-EQ10006701.txt new file mode 100644 index 00000000000..83a6cc600dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006701.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10006701 +RECORD_TITLE: BI-0955; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100067 +CH$NAME: BI-0955 +CH$NAME: 1-((5-(2,4-Difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H16F2N4O3S +CH$EXACT_MASS: 394.091117812 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=C(F)C(OC)=C(F)C=C2)C=C(C)C1=O +CH$IUPAC: InChI=1S/C17H16F2N4O3S/c1-4-23-16(24)9(2)7-22(17(23)25)8-12-20-21-15(27-12)10-5-6-11(18)14(26-3)13(10)19/h5-7H,4,8H2,1-3H3 +CH$LINK: PUBCHEM CID:168446849 +CH$LINK: INCHIKEY TVCKWZATGBVYEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-424 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.156 min +MS$FOCUSED_ION: BASE_PEAK 395.0982 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.0984 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0009000000-703db373373cfeccbd7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 395.0985 C17H17F2N4O3S+ 1 395.0984 0.25 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 395.0985 58467720 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006702.txt b/Eawag/MSBNK-Eawag-EQ10006702.txt new file mode 100644 index 00000000000..52164ba7162 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006702.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10006702 +RECORD_TITLE: BI-0955; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100067 +CH$NAME: BI-0955 +CH$NAME: 1-((5-(2,4-Difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H16F2N4O3S +CH$EXACT_MASS: 394.091117812 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=C(F)C(OC)=C(F)C=C2)C=C(C)C1=O +CH$IUPAC: InChI=1S/C17H16F2N4O3S/c1-4-23-16(24)9(2)7-22(17(23)25)8-12-20-21-15(27-12)10-5-6-11(18)14(26-3)13(10)19/h5-7H,4,8H2,1-3H3 +CH$LINK: PUBCHEM CID:168446849 +CH$LINK: INCHIKEY TVCKWZATGBVYEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-424 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.156 min +MS$FOCUSED_ION: BASE_PEAK 395.0982 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.0984 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0039000000-db2b70707a71e73098ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0444 C5H6NO+ 2 96.0444 -0.02 + 121.0399 C6H5N2O+ 1 121.0396 1.75 + 155.0273 C6H7N2OS+ 1 155.0274 -0.5 + 155.0814 C7H11N2O2+ 1 155.0815 -0.63 + 167.0816 C8H11N2O2+ 1 167.0815 0.76 + 169.0461 C9H7F2O+ 2 169.0459 0.87 + 187.0024 C8H5F2OS+ 1 187.0024 0.04 + 241.0242 C10H7F2N2OS+ 2 241.0242 0.1 + 295.059 C13H11F2N3OS+ 2 295.0585 1.64 + 324.0614 C14H12F2N3O2S+ 3 324.0613 0.27 + 350.0405 C15H10F2N3O3S+ 1 350.0405 -0.15 + 367.0676 C15H13F2N4O3S+ 1 367.0671 1.41 + 395.0986 C17H17F2N4O3S+ 1 395.0984 0.41 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 96.0444 941928.2 29 + 121.0399 165543.3 5 + 155.0273 216955.9 6 + 155.0814 229434.8 7 + 167.0816 318775.1 10 + 169.0461 74640.1 2 + 187.0024 1455619.5 46 + 241.0242 11912305 378 + 295.059 189965.9 6 + 324.0614 4030540.5 128 + 350.0405 158516.5 5 + 367.0676 365376.4 11 + 395.0986 31405274 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006703.txt b/Eawag/MSBNK-Eawag-EQ10006703.txt new file mode 100644 index 00000000000..344549b2260 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006703.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ10006703 +RECORD_TITLE: BI-0955; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100067 +CH$NAME: BI-0955 +CH$NAME: 1-((5-(2,4-Difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H16F2N4O3S +CH$EXACT_MASS: 394.091117812 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=C(F)C(OC)=C(F)C=C2)C=C(C)C1=O +CH$IUPAC: InChI=1S/C17H16F2N4O3S/c1-4-23-16(24)9(2)7-22(17(23)25)8-12-20-21-15(27-12)10-5-6-11(18)14(26-3)13(10)19/h5-7H,4,8H2,1-3H3 +CH$LINK: PUBCHEM CID:168446849 +CH$LINK: INCHIKEY TVCKWZATGBVYEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-424 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.156 min +MS$FOCUSED_ION: BASE_PEAK 395.0982 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.0984 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000g-3972000000-9c6232e2401933cf9d3e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -1.97 + 74.0061 C2H4NS+ 1 74.0059 2.14 + 96.0443 C5H6NO+ 2 96.0444 -0.57 + 121.0396 C6H5N2O+ 1 121.0396 -0.33 + 126.0244 C5H6N2S+ 1 126.0246 -1.48 + 127.0322 C5H7N2S+ 1 127.0324 -2.12 + 128.0164 C5H6NOS+ 2 128.0165 -0.74 + 155.0271 C6H7N2OS+ 1 155.0274 -1.68 + 155.081 C7H11N2O2+ 1 155.0815 -3.49 + 167.0812 C8H11N2O2+ 1 167.0815 -2.07 + 169.0456 C9H7F2O+ 3 169.0459 -2.29 + 170.0409 C5H11FO3S+ 3 170.0407 1.04 + 187.0023 C8H5F2OS+ 1 187.0024 -0.13 + 188.0051 C6H5FN2O2S+ 3 188.005 0.34 + 213.018 C10H7F2OS+ 1 213.018 -0.07 + 229.0243 C9H7F2N2OS+ 1 229.0242 0.41 + 241.0242 C10H7F2N2OS+ 2 241.0242 0.03 + 242.0316 C10H8F2N2OS+ 2 242.032 -1.59 + 295.0582 C13H11F2N3OS+ 2 295.0585 -1.15 + 324.0617 C14H12F2N3O2S+ 3 324.0613 1.21 + 367.0662 C15H13F2N4O3S+ 1 367.0671 -2.42 + 395.0983 C17H17F2N4O3S+ 1 395.0984 -0.36 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 55.0177 388483.2 29 + 74.0061 121820.5 9 + 96.0443 7008270.5 536 + 121.0396 1283738.4 98 + 126.0244 309107.6 23 + 127.0322 494372.8 37 + 128.0164 450540 34 + 155.0271 1268569.9 97 + 155.081 275630.8 21 + 167.0812 308675.3 23 + 169.0456 1055269 80 + 170.0409 560457.4 42 + 187.0023 13051375 999 + 188.0051 143240 10 + 213.018 325234.9 24 + 229.0243 705385.4 53 + 241.0242 11443167 875 + 242.0316 2341871.5 179 + 295.0582 235616.7 18 + 324.0617 2763995 211 + 367.0662 288082.5 22 + 395.0983 2839404.2 217 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006704.txt b/Eawag/MSBNK-Eawag-EQ10006704.txt new file mode 100644 index 00000000000..c4412555909 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006704.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10006704 +RECORD_TITLE: BI-0955; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100067 +CH$NAME: BI-0955 +CH$NAME: 1-((5-(2,4-Difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H16F2N4O3S +CH$EXACT_MASS: 394.091117812 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=C(F)C(OC)=C(F)C=C2)C=C(C)C1=O +CH$IUPAC: InChI=1S/C17H16F2N4O3S/c1-4-23-16(24)9(2)7-22(17(23)25)8-12-20-21-15(27-12)10-5-6-11(18)14(26-3)13(10)19/h5-7H,4,8H2,1-3H3 +CH$LINK: PUBCHEM CID:168446849 +CH$LINK: INCHIKEY TVCKWZATGBVYEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-424 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.156 min +MS$FOCUSED_ION: BASE_PEAK 395.0982 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.0984 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000j-4910000000-0f0b6f09ea74764e6003 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.72 + 66.034 C4H4N+ 1 66.0338 2.39 + 68.0495 C4H6N+ 1 68.0495 -0.03 + 74.0059 C2H4NS+ 1 74.0059 -0.33 + 96.0443 C5H6NO+ 2 96.0444 -0.5 + 100.0213 C4H6NS+ 1 100.0215 -2.56 + 101.0057 C4H5OS+ 1 101.0056 0.94 + 121.0396 C6H5N2O+ 1 121.0396 -0.01 + 126.0247 C5H6N2S+ 1 126.0246 1 + 127.0326 C5H7N2S+ 1 127.0324 1.24 + 127.0499 C5H7N2O2+ 1 127.0502 -2.76 + 169.046 C9H7F2O+ 2 169.0459 0.5 + 170.041 C5H11FO3S+ 3 170.0407 1.4 + 171.0246 C11H4FO+ 3 171.0241 3.16 + 187.0023 C8H5F2OS+ 1 187.0024 -0.29 + 188.0055 C6H5FN2O2S+ 4 188.005 2.53 + 213.0181 C10H7F2OS+ 1 213.018 0.22 + 214 C8H4F2N2OS+ 2 214.0007 -3.17 + 229.0236 C9H7F2N2OS+ 2 229.0242 -2.32 + 241.0241 C10H7F2N2OS+ 2 241.0242 -0.16 + 242.032 C10H8F2N2OS+ 2 242.032 0.17 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 55.0178 1982196.5 97 + 66.034 310385.3 15 + 68.0495 459112.1 22 + 74.0059 395755.7 19 + 96.0443 10256778 504 + 100.0213 110040.3 5 + 101.0057 120064 5 + 121.0396 1042304.6 51 + 126.0247 331729.1 16 + 127.0326 686042.1 33 + 127.0499 109467.2 5 + 169.046 919495.4 45 + 170.041 2376783.2 116 + 171.0246 92268.9 4 + 187.0023 20304072 999 + 188.0055 292508.8 14 + 213.0181 92410 4 + 214 82234 4 + 229.0236 718471.9 35 + 241.0241 1772351.8 87 + 242.032 1510827.8 74 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006705.txt b/Eawag/MSBNK-Eawag-EQ10006705.txt new file mode 100644 index 00000000000..6f64c8e0cd3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006705.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ10006705 +RECORD_TITLE: BI-0955; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100067 +CH$NAME: BI-0955 +CH$NAME: 1-((5-(2,4-Difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H16F2N4O3S +CH$EXACT_MASS: 394.091117812 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=C(F)C(OC)=C(F)C=C2)C=C(C)C1=O +CH$IUPAC: InChI=1S/C17H16F2N4O3S/c1-4-23-16(24)9(2)7-22(17(23)25)8-12-20-21-15(27-12)10-5-6-11(18)14(26-3)13(10)19/h5-7H,4,8H2,1-3H3 +CH$LINK: PUBCHEM CID:168446849 +CH$LINK: INCHIKEY TVCKWZATGBVYEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-424 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.156 min +MS$FOCUSED_ION: BASE_PEAK 395.0982 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.0984 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-4900000000-b157bdf89fc8f63e88f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.16 + 66.034 C4H4N+ 1 66.0338 1.92 + 68.0494 C4H6N+ 1 68.0495 -0.71 + 71.9906 C2H2NS+ 1 71.9902 4.41 + 74.0058 C2H4NS+ 1 74.0059 -0.75 + 93.0446 C5H5N2+ 1 93.0447 -1.45 + 96.0444 C5H6NO+ 2 96.0444 -0.02 + 100.0214 C4H6NS+ 1 100.0215 -1.27 + 101.0054 C4H5OS+ 1 101.0056 -1.71 + 121.0394 C6H5N2O+ 1 121.0396 -1.9 + 126.0246 C5H6N2S+ 1 126.0246 -0.33 + 127.0325 C5H7N2S+ 1 127.0324 0.4 + 127.0502 C5H7N2O2+ 1 127.0502 -0.17 + 128.0165 C5H6NOS+ 2 128.0165 0.22 + 154.0225 C8H4F2O+ 2 154.0225 0.42 + 169.0461 C9H7F2O+ 2 169.0459 0.87 + 170.0412 C5H11FO3S+ 3 170.0407 2.47 + 171.979 C7H2F2OS+ 1 171.9789 0.89 + 187.0024 C8H5F2OS+ 1 187.0024 0.12 + 188.0053 C6H5FN2O2S+ 4 188.005 1.56 + 214.0006 C8H4F2N2OS+ 1 214.0007 -0.24 + 229.0235 C9H7F2N2OS+ 2 229.0242 -2.92 + 241.0245 C10H7F2N2OS+ 1 241.0242 1.24 + 242.0321 C10H8F2N2OS+ 1 242.032 0.55 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 55.0178 3406637 171 + 66.034 732038.5 36 + 68.0494 860451.4 43 + 71.9906 80623.8 4 + 74.0058 662199.2 33 + 93.0446 162093.5 8 + 96.0444 7583210 382 + 100.0214 207652.3 10 + 101.0054 233521.4 11 + 121.0394 464785.9 23 + 126.0246 180263.4 9 + 127.0325 418846.9 21 + 127.0502 70898.9 3 + 128.0165 282437.9 14 + 154.0225 93925.9 4 + 169.0461 403247.2 20 + 170.0412 3136182.2 158 + 171.979 1192411.9 60 + 187.0024 19826278 999 + 188.0053 273088.4 13 + 214.0006 286016.8 14 + 229.0235 384998 19 + 241.0245 127090.7 6 + 242.0321 340954.9 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006706.txt b/Eawag/MSBNK-Eawag-EQ10006706.txt new file mode 100644 index 00000000000..5704bc1353e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006706.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10006706 +RECORD_TITLE: BI-0955; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100067 +CH$NAME: BI-0955 +CH$NAME: 1-((5-(2,4-Difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H16F2N4O3S +CH$EXACT_MASS: 394.091117812 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=C(F)C(OC)=C(F)C=C2)C=C(C)C1=O +CH$IUPAC: InChI=1S/C17H16F2N4O3S/c1-4-23-16(24)9(2)7-22(17(23)25)8-12-20-21-15(27-12)10-5-6-11(18)14(26-3)13(10)19/h5-7H,4,8H2,1-3H3 +CH$LINK: PUBCHEM CID:168446849 +CH$LINK: INCHIKEY TVCKWZATGBVYEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-424 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.156 min +MS$FOCUSED_ION: BASE_PEAK 395.0982 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.0984 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0079-4900000000-ee2563f47bfd5ed3676c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.44 + 66.0338 C4H4N+ 1 66.0338 -0.39 + 68.0494 C4H6N+ 1 68.0495 -0.59 + 70.9951 C3H3S+ 1 70.995 1.8 + 71.9902 C2H2NS+ 1 71.9902 -0.99 + 73.0108 C3H5S+ 1 73.0106 2.6 + 74.0059 C2H4NS+ 1 74.0059 -0.33 + 93.0448 C5H5N2+ 1 93.0447 0.93 + 96.0444 C5H6NO+ 2 96.0444 -0.18 + 100.0214 C4H6NS+ 1 100.0215 -1.34 + 101.0054 C4H5OS+ 1 101.0056 -1.33 + 121.0395 C6H5N2O+ 1 121.0396 -0.83 + 127.0325 C5H7N2S+ 1 127.0324 0.76 + 128.0168 C5H6NOS+ 2 128.0165 2.36 + 143.9838 C6H2F2S+ 2 143.984 -1.35 + 169.0466 C9H7F2O+ 1 169.0459 3.57 + 170.0412 C5H11FO3S+ 3 170.0407 2.92 + 171.9789 C7H2F2OS+ 1 171.9789 0.01 + 186.0061 C9H2N2O3+ 2 186.006 0.48 + 187.0024 C8H5F2OS+ 1 187.0024 0.12 + 214.0005 C8H4F2N2OS+ 2 214.0007 -0.67 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 55.0178 3009500.8 226 + 66.0338 1060299 79 + 68.0494 1174450.2 88 + 70.9951 72237.6 5 + 71.9902 84084.8 6 + 73.0108 136002.2 10 + 74.0059 550516.9 41 + 93.0448 87765.1 6 + 96.0444 3687047.5 276 + 100.0214 135750.6 10 + 101.0054 111180.4 8 + 121.0395 91705.1 6 + 127.0325 165574.5 12 + 128.0168 91744.7 6 + 143.9838 874524.4 65 + 169.0466 85872.2 6 + 170.0412 2108135.8 158 + 171.9789 4850132 364 + 186.0061 125856.6 9 + 187.0024 13300144 999 + 214.0005 331404.6 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006707.txt b/Eawag/MSBNK-Eawag-EQ10006707.txt new file mode 100644 index 00000000000..b05ff00b933 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006707.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ10006707 +RECORD_TITLE: BI-0955; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100067 +CH$NAME: BI-0955 +CH$NAME: 1-((5-(2,4-Difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H16F2N4O3S +CH$EXACT_MASS: 394.091117812 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=C(F)C(OC)=C(F)C=C2)C=C(C)C1=O +CH$IUPAC: InChI=1S/C17H16F2N4O3S/c1-4-23-16(24)9(2)7-22(17(23)25)8-12-20-21-15(27-12)10-5-6-11(18)14(26-3)13(10)19/h5-7H,4,8H2,1-3H3 +CH$LINK: PUBCHEM CID:168446849 +CH$LINK: INCHIKEY TVCKWZATGBVYEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-424 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.156 min +MS$FOCUSED_ION: BASE_PEAK 395.0982 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.0984 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006x-1900000000-755e9f06aa860a345b8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.37 + 66.0339 C4H4N+ 1 66.0338 1.11 + 68.0494 C4H6N+ 1 68.0495 -1.27 + 70.9952 C3H3S+ 1 70.995 2.98 + 73.0108 C3H5S+ 1 73.0106 2.6 + 74.0059 C2H4NS+ 1 74.0059 -0.13 + 75.0229 C6H3+ 2 75.0229 -0.12 + 96.0443 C5H6NO+ 2 96.0444 -0.81 + 127.0229 C6H3F2N+ 3 127.0228 0.84 + 131.9838 C5H2F2S+ 2 131.984 -1.36 + 143.984 C6H2F2S+ 2 143.984 -0.08 + 155.0175 C7H3F2NO+ 2 155.0177 -1.42 + 170.0413 C5H11FO3S+ 3 170.0407 3.28 + 171.9789 C7H2F2OS+ 1 171.9789 0.09 + 186.0059 C9H2N2O3+ 2 186.006 -0.42 + 187.0025 C8H5F2OS+ 1 187.0024 0.69 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 55.0178 1387842.6 216 + 66.0339 628064.3 97 + 68.0494 561990.8 87 + 70.9952 70925.1 11 + 73.0108 116080.9 18 + 74.0059 223385.6 34 + 75.0229 108630.7 16 + 96.0443 541750.6 84 + 127.0229 1107096.9 172 + 131.9838 112488.7 17 + 143.984 6409654.5 999 + 155.0175 1261246 196 + 170.0413 252493.5 39 + 171.9789 5873914 915 + 186.0059 152699 23 + 187.0025 1877691.1 292 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006708.txt b/Eawag/MSBNK-Eawag-EQ10006708.txt new file mode 100644 index 00000000000..799b99f2d60 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006708.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ10006708 +RECORD_TITLE: BI-0955; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100067 +CH$NAME: BI-0955 +CH$NAME: 1-((5-(2,4-Difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H16F2N4O3S +CH$EXACT_MASS: 394.091117812 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=C(F)C(OC)=C(F)C=C2)C=C(C)C1=O +CH$IUPAC: InChI=1S/C17H16F2N4O3S/c1-4-23-16(24)9(2)7-22(17(23)25)8-12-20-21-15(27-12)10-5-6-11(18)14(26-3)13(10)19/h5-7H,4,8H2,1-3H3 +CH$LINK: PUBCHEM CID:168446849 +CH$LINK: INCHIKEY TVCKWZATGBVYEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-424 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.156 min +MS$FOCUSED_ION: BASE_PEAK 395.0982 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.0984 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-2900000000-0d4348dc9fcb3dd412bd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -1 + 66.0337 C4H4N+ 1 66.0338 -1.2 + 67.0416 C4H5N+ 1 67.0417 -0.66 + 68.0494 C4H6N+ 1 68.0495 -0.82 + 68.9793 C3HS+ 1 68.9793 -0.04 + 75.0041 C3HF2+ 1 75.0041 0.88 + 75.023 C6H3+ 2 75.0229 0.69 + 81.0136 C5H2F+ 2 81.0135 0.99 + 81.9873 C4H2S+ 1 81.9872 1.4 + 86.97 C3FS+ 1 86.9699 0.54 + 92.9794 C5HS+ 2 92.9793 0.12 + 99.0041 C5HF2+ 1 99.0041 0.27 + 100.0115 C5H2F2+ 1 100.0119 -4.21 + 101.0198 C5H3F2+ 1 101.0197 0.23 + 110.9703 C5FS+ 1 110.9699 3.57 + 123.9777 C6HFS+ 2 123.9778 -0.11 + 127.0229 C6H3F2N+ 3 127.0228 0.54 + 131.9838 C5H2F2S+ 2 131.984 -1.71 + 143.984 C6H2F2S+ 2 143.984 -0.08 + 144.9873 C4H2FN2OS+ 2 144.9866 4.41 + 155.0179 C7H3F2NO+ 2 155.0177 1.14 + 171.9788 C7H2F2OS+ 1 171.9789 -0.44 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 55.0178 577231.8 54 + 66.0337 425197.6 40 + 67.0416 132397.5 12 + 68.0494 278205.8 26 + 68.9793 279036.3 26 + 75.0041 104863.3 9 + 75.023 138306.5 13 + 81.0136 129473.5 12 + 81.9873 143156.2 13 + 86.97 181505.4 17 + 92.9794 964574.1 91 + 99.0041 124156.9 11 + 100.0115 373212.7 35 + 101.0198 110731.6 10 + 110.9703 152466.3 14 + 123.9777 313675.2 29 + 127.0229 1314622.4 124 + 131.9838 129043.2 12 + 143.984 10561008 999 + 144.9873 120515.5 11 + 155.0179 311836.1 29 + 171.9788 1433761.1 135 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006709.txt b/Eawag/MSBNK-Eawag-EQ10006709.txt new file mode 100644 index 00000000000..48a40405ba5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006709.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ10006709 +RECORD_TITLE: BI-0955; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100067 +CH$NAME: BI-0955 +CH$NAME: 1-((5-(2,4-Difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl)methyl)-3-ethyl-5-methylpyrimidine-2,4(1H,3H)-dione +CH$NAME: 1-[[5-(2,4-difluoro-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-3-ethyl-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H16F2N4O3S +CH$EXACT_MASS: 394.091117812 +CH$SMILES: CCN1C(=O)N(CC2=NN=C(S2)C2=C(F)C(OC)=C(F)C=C2)C=C(C)C1=O +CH$IUPAC: InChI=1S/C17H16F2N4O3S/c1-4-23-16(24)9(2)7-22(17(23)25)8-12-20-21-15(27-12)10-5-6-11(18)14(26-3)13(10)19/h5-7H,4,8H2,1-3H3 +CH$LINK: PUBCHEM CID:168446849 +CH$LINK: INCHIKEY TVCKWZATGBVYEN-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-424 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.156 min +MS$FOCUSED_ION: BASE_PEAK 395.0982 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.0984 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-6900000000-e274eec3c7ed66c61ed6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.23 + 66.0339 C4H4N+ 1 66.0338 1.46 + 68.9793 C3HS+ 1 68.9793 -0.59 + 75.0042 C3HF2+ 1 75.0041 1.59 + 81.0136 C5H2F+ 2 81.0135 1.75 + 81.9873 C4H2S+ 1 81.9872 1.68 + 86.97 C3FS+ 1 86.9699 0.36 + 92.9794 C5HS+ 2 92.9793 0.29 + 93.9871 C5H2S+ 2 93.9872 -0.35 + 99.004 C5HF2+ 1 99.0041 -1.19 + 100.0118 C5H2F2+ 1 100.0119 -0.78 + 110.9699 C5FS+ 1 110.9699 -0.08 + 123.978 C6HFS+ 2 123.9778 1.92 + 127.0227 C6H3F2N+ 2 127.0228 -0.54 + 143.984 C6H2F2S+ 2 143.984 0.13 + 171.9791 C7H2F2OS+ 1 171.9789 1.25 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 55.0178 288119.6 48 + 66.0339 168671.8 28 + 68.9793 885937.3 150 + 75.0042 254933.7 43 + 81.0136 275264.8 46 + 81.9873 197576.1 33 + 86.97 632066.8 107 + 92.9794 2874167.8 488 + 93.9871 237425.3 40 + 99.004 568691.5 96 + 100.0118 650724 110 + 110.9699 404007.5 68 + 123.978 466214 79 + 127.0227 803688.4 136 + 143.984 5877508 999 + 171.9791 117047.5 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006801.txt b/Eawag/MSBNK-Eawag-EQ10006801.txt new file mode 100644 index 00000000000..14cd83c1252 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006801.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10006801 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.122 min +MS$FOCUSED_ION: BASE_PEAK 433.2032 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0000900000-8b51a9b9eb85014b89b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0808 C6H10N+ 2 96.0808 -0.19 + 433.2038 C25H26FN4O2+ 1 433.2034 0.75 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 96.0808 28718498 37 + 433.2038 762984768 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006802.txt b/Eawag/MSBNK-Eawag-EQ10006802.txt new file mode 100644 index 00000000000..aed12252070 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006802.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10006802 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.122 min +MS$FOCUSED_ION: BASE_PEAK 433.2032 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000200000-fa1aca1a37b2f512aa3d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 0.19 + 96.0808 C6H10N+ 2 96.0808 0.05 + 97.0843 CH11N3O2+ 1 97.0846 -2.82 + 433.2038 C25H26FN4O2+ 1 433.2034 0.89 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 68.0495 19462630 34 + 96.0808 566874880 999 + 97.0843 3203968 5 + 433.2038 142073504 250 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006803.txt b/Eawag/MSBNK-Eawag-EQ10006803.txt new file mode 100644 index 00000000000..78ce16b5282 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006803.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10006803 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.122 min +MS$FOCUSED_ION: BASE_PEAK 433.2032 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-f7e111e6773375140daf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 -0.26 + 79.0543 C6H7+ 2 79.0542 0.37 + 96.0808 C6H10N+ 2 96.0808 -0.19 + 97.0842 CH11N3O2+ 1 97.0846 -3.76 + 254.0987 C16H13FNO+ 1 254.0976 4.47 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 68.0495 97717112 164 + 79.0543 3495849.5 5 + 96.0808 594889344 999 + 97.0842 6604087 11 + 254.0987 2264844.5 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006804.txt b/Eawag/MSBNK-Eawag-EQ10006804.txt new file mode 100644 index 00000000000..322777362b7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006804.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10006804 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.122 min +MS$FOCUSED_ION: BASE_PEAK 433.2032 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-51d90bf8a1dedb479964 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 0.08 + 79.0542 C6H7+ 2 79.0542 -0.01 + 96.0808 C6H10N+ 2 96.0808 0.05 + 254.0983 C16H13FNO+ 1 254.0976 2.97 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 68.0495 219099520 487 + 79.0542 6569218.5 14 + 96.0808 448984704 999 + 254.0983 2014149.1 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006805.txt b/Eawag/MSBNK-Eawag-EQ10006805.txt new file mode 100644 index 00000000000..45ce0d36ad6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006805.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10006805 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.122 min +MS$FOCUSED_ION: BASE_PEAK 433.2032 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-9000000000-44c824fd17df87093da8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 0.08 + 79.0542 C6H7+ 2 79.0542 -0.79 + 96.0808 C6H10N+ 2 96.0808 -0.03 + 97.0843 CH11N3O2+ 1 97.0846 -2.98 + 254.0977 C16H13FNO+ 2 254.0976 0.45 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 68.0495 322711040 999 + 79.0542 10843013 33 + 96.0808 298563808 924 + 97.0843 3197430.5 9 + 254.0977 2462976 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006806.txt b/Eawag/MSBNK-Eawag-EQ10006806.txt new file mode 100644 index 00000000000..e8b6e052d53 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006806.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10006806 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.122 min +MS$FOCUSED_ION: BASE_PEAK 433.2032 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-970007222a18b7710315 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 -0.03 + 77.0388 C6H5+ 1 77.0386 2.56 + 79.0543 C6H7+ 2 79.0542 0.95 + 96.0808 C6H10N+ 2 96.0808 0.05 + 97.0844 CH11N3O2+ 1 97.0846 -1.72 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 68.0495 424713376 999 + 77.0388 2438849.5 5 + 79.0543 13962659 32 + 96.0808 190890384 449 + 97.0844 1907210.4 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006807.txt b/Eawag/MSBNK-Eawag-EQ10006807.txt new file mode 100644 index 00000000000..4d3bc5474f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006807.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10006807 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.122 min +MS$FOCUSED_ION: BASE_PEAK 433.2032 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-3ee15df46780c2d1f210 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 0.53 + 77.0386 C6H5+ 2 77.0386 0.19 + 79.0544 C6H7+ 2 79.0542 1.72 + 95.0491 C6H7O+ 2 95.0491 -0.06 + 96.0808 C6H10N+ 2 96.0808 0.13 + 105.045 C6H5N2+ 1 105.0447 2.38 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 68.0495 463540352 999 + 77.0386 7101633 15 + 79.0544 14070771 30 + 95.0491 5071181 10 + 96.0808 52364108 112 + 105.045 1891676.1 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006808.txt b/Eawag/MSBNK-Eawag-EQ10006808.txt new file mode 100644 index 00000000000..72168867a63 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006808.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10006808 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.122 min +MS$FOCUSED_ION: BASE_PEAK 433.2032 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-91970f54a075b4acea5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.03 + 68.0495 C4H6N+ 1 68.0495 0.3 + 77.0386 C6H5+ 2 77.0386 0.19 + 79.0542 C6H7+ 2 79.0542 -0.21 + 80.0494 C5H6N+ 2 80.0495 -1.18 + 95.0492 C6H7O+ 2 95.0491 0.34 + 96.0808 C6H10N+ 2 96.0808 -0.11 + 105.045 C6H5N2+ 1 105.0447 2.89 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 51.023 2461296.5 5 + 68.0495 423854720 999 + 77.0386 10819403 25 + 79.0542 8111271 19 + 80.0494 1360714.2 3 + 95.0492 8199216.5 19 + 96.0808 11430299 26 + 105.045 2060219.2 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006809.txt b/Eawag/MSBNK-Eawag-EQ10006809.txt new file mode 100644 index 00000000000..97d679901f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006809.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10006809 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.122 min +MS$FOCUSED_ION: BASE_PEAK 433.2032 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-6a27dea3c6c47a2b3eea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.55 + 68.0495 C4H6N+ 1 68.0495 0.08 + 77.0387 C6H5+ 2 77.0386 0.98 + 79.0542 C6H7+ 2 79.0542 -0.11 + 80.0496 C5H6N+ 2 80.0495 1.59 + 96.0808 C6H10N+ 2 96.0808 0.29 + 105.0448 C6H5N2+ 1 105.0447 1.07 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 51.023 5933927 20 + 68.0495 288068544 999 + 77.0387 7183312 24 + 79.0542 3267056.8 11 + 80.0496 958079.6 3 + 96.0808 1468256.2 5 + 105.0448 2936781.5 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006851.txt b/Eawag/MSBNK-Eawag-EQ10006851.txt new file mode 100644 index 00000000000..b180732ae1d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006851.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10006851 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.112 min +MS$FOCUSED_ION: BASE_PEAK 431.1885 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ue9-0030900000-e1611b9e7c4983a07046 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 254.0985 C16H13FNO- 3 254.0987 -0.73 + 255.1021 C14H13N3O2- 1 255.1013 2.97 + 261.1031 C17H13N2O- 1 261.1033 -0.89 + 384.1708 C24H22N3O2- 1 384.1718 -2.43 + 404.1779 C24H23FN3O2- 1 404.178 -0.23 + 431.1888 C25H24FN4O2- 1 431.1889 -0.26 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 254.0985 18496566 580 + 255.1021 569479.2 17 + 261.1031 4440963.5 139 + 384.1708 1066327 33 + 404.1779 31847940 999 + 431.1888 28643314 898 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006852.txt b/Eawag/MSBNK-Eawag-EQ10006852.txt new file mode 100644 index 00000000000..9c89453e8f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006852.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10006852 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.112 min +MS$FOCUSED_ION: BASE_PEAK 431.1885 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ue9-0070900000-d3a7d9288e24c78ac88b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 253.0905 C16H12FNO- 3 253.0908 -1.28 + 254.0984 C16H13FNO- 3 254.0987 -0.91 + 255.1021 C14H13N3O2- 1 255.1013 2.97 + 261.1031 C17H13N2O- 1 261.1033 -0.77 + 384.1709 C24H22N3O2- 1 384.1718 -2.19 + 404.1778 C24H23FN3O2- 1 404.178 -0.46 + 431.1887 C25H24FN4O2- 1 431.1889 -0.33 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 253.0905 2482170.8 121 + 254.0984 16495205 809 + 255.1021 404441.5 19 + 261.1031 10800482 530 + 384.1709 2353323.2 115 + 404.1778 20349050 999 + 431.1887 17809308 874 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006853.txt b/Eawag/MSBNK-Eawag-EQ10006853.txt new file mode 100644 index 00000000000..bdbe7746445 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006853.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10006853 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.112 min +MS$FOCUSED_ION: BASE_PEAK 431.1885 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0090200000-bf417d73be53089516eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 253.0906 C16H12FNO- 3 253.0908 -0.8 + 254.0984 C16H13FNO- 3 254.0987 -1.21 + 255.1013 C14H13N3O2- 1 255.1013 0.1 + 260.0947 C17H12N2O- 1 260.0955 -3.31 + 261.1032 C17H13N2O- 1 261.1033 -0.66 + 281.1099 C17H14FN2O- 1 281.1096 1.04 + 289.0982 C18H13N2O2- 1 289.0983 -0.25 + 291.0935 C18H12FN2O- 2 291.0939 -1.49 + 309.1051 C18H14FN2O2- 1 309.1045 1.91 + 361.1716 C23H22FN2O- 1 361.1722 -1.68 + 384.1715 C24H22N3O2- 1 384.1718 -0.76 + 404.1779 C24H23FN3O2- 1 404.178 -0.31 + 431.1886 C25H24FN4O2- 1 431.1889 -0.75 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 253.0906 12913176 898 + 254.0984 11218436 780 + 255.1013 361640.9 25 + 260.0947 828006.7 57 + 261.1032 14350746 999 + 281.1099 644845.2 44 + 289.0982 268067.6 18 + 291.0935 285348.8 19 + 309.1051 260843.9 18 + 361.1716 927966.1 64 + 384.1715 1658198.1 115 + 404.1779 9821382 683 + 431.1886 1970064.8 137 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006854.txt b/Eawag/MSBNK-Eawag-EQ10006854.txt new file mode 100644 index 00000000000..58431c62a74 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006854.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10006854 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.112 min +MS$FOCUSED_ION: BASE_PEAK 431.1885 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0w29-0090000000-f8a6c9f30b06b983bbb1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 233.1095 C13H14FN2O- 2 233.1096 -0.33 + 238.0678 C15H9FNO- 1 238.0674 1.73 + 239.0749 C15H10FNO- 3 239.0752 -1.21 + 246.0804 C16H10N2O- 2 246.0799 2.2 + 253.0907 C16H12FNO- 3 253.0908 -0.74 + 254.0981 C16H13FNO- 3 254.0987 -2.11 + 260.0953 C17H12N2O- 1 260.0955 -0.73 + 261.1032 C17H13N2O- 2 261.1033 -0.54 + 279.0938 C17H12FN2O- 2 279.0939 -0.4 + 281.1092 C17H14FN2O- 2 281.1096 -1.34 + 289.0988 C18H13N2O2- 1 289.0983 1.75 + 291.0938 C18H12FN2O- 2 291.0939 -0.44 + 307.0894 C18H12FN2O2- 1 307.0888 1.9 + 309.1051 C18H14FN2O2- 1 309.1045 2.11 + 361.1717 C23H22FN2O- 1 361.1722 -1.26 + 384.1732 C24H22N3O2- 1 384.1718 3.77 + 404.1777 C24H23FN3O2- 1 404.178 -0.76 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 233.1095 357541.7 31 + 238.0678 360060.5 31 + 239.0749 783181.1 68 + 246.0804 831448.2 72 + 253.0907 9897041 861 + 254.0981 3896698.8 339 + 260.0953 2479730.5 215 + 261.1032 11477028 999 + 279.0938 158763.6 13 + 281.1092 1673519.1 145 + 289.0988 266536.4 23 + 291.0938 345784.3 30 + 307.0894 293033.9 25 + 309.1051 301180.4 26 + 361.1717 251096 21 + 384.1732 240593.8 20 + 404.1777 1966732.4 171 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006855.txt b/Eawag/MSBNK-Eawag-EQ10006855.txt new file mode 100644 index 00000000000..0e4e8a28eb6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006855.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10006855 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.112 min +MS$FOCUSED_ION: BASE_PEAK 431.1885 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0090000000-cc0430f45053bd3db493 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 217.0776 C15H9N2- 2 217.0771 2.01 + 233.1074 C16H13N2- 1 233.1084 -4.2 + 238.0671 C15H9FNO- 3 238.0674 -1.15 + 239.0745 C15H10FNO- 3 239.0752 -2.87 + 245.0715 C16H9N2O- 1 245.072 -2.34 + 246.0799 C16H10N2O- 2 246.0799 0.28 + 253.0905 C16H12FNO- 3 253.0908 -1.16 + 260.0954 C17H12N2O- 2 260.0955 -0.49 + 261.1032 C17H13N2O- 2 261.1033 -0.54 + 279.094 C17H12FN2O- 2 279.0939 0.48 + 281.1096 C17H14FN2O- 2 281.1096 0.07 + 307.0886 C18H12FN2O2- 2 307.0888 -0.78 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 217.0776 364900.5 73 + 233.1074 1075987.4 216 + 238.0671 928211.8 187 + 239.0745 871028.3 175 + 245.0715 1062343.4 214 + 246.0799 2228306.2 449 + 253.0905 3461545 697 + 260.0954 2430268.8 489 + 261.1032 4957649 999 + 279.094 299517.6 60 + 281.1096 1248166 251 + 307.0886 215852.9 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006856.txt b/Eawag/MSBNK-Eawag-EQ10006856.txt new file mode 100644 index 00000000000..46f7a3b8df6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006856.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10006856 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.112 min +MS$FOCUSED_ION: BASE_PEAK 431.1885 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ot-0090000000-99beef8c751d9df405d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 217.0769 C15H9N2- 1 217.0771 -0.94 + 233.1087 C16H13N2- 2 233.1084 1.16 + 238.0669 C15H9FNO- 3 238.0674 -1.92 + 239.0755 C15H10FNO- 1 239.0752 1.09 + 245.0719 C16H9N2O- 1 245.072 -0.41 + 246.0796 C16H10N2O- 1 246.0799 -1.21 + 260.0952 C17H12N2O- 1 260.0955 -1.2 + 261.103 C17H13N2O- 1 261.1033 -1.36 + 281.1096 C17H14FN2O- 2 281.1096 0.28 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 217.0769 1463736.4 693 + 233.1087 1342327.5 635 + 238.0669 1323326 626 + 239.0755 390409.2 184 + 245.0719 1706337.2 808 + 246.0796 2109166.5 999 + 260.0952 1622743.9 768 + 261.103 1277876.5 605 + 281.1096 217710.3 103 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006857.txt b/Eawag/MSBNK-Eawag-EQ10006857.txt new file mode 100644 index 00000000000..6ef6b6fef59 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006857.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10006857 +RECORD_TITLE: BI-1821; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100068 +CH$NAME: BI-1821 +CH$NAME: (1S,3R,4R)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC(F)=C(C[C@H](NC(=O)[C@@H]2N[C@H]3CC[C@@H]2C3)C#N)C=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20+,24-/m1/s1 +CH$LINK: PUBCHEM CID:171350123 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-KCOOYEKVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.112 min +MS$FOCUSED_ION: BASE_PEAK 431.1885 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-0090000000-c538f1eb967dd6c7f798 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 217.077 C15H9N2- 1 217.0771 -0.52 + 238.0674 C15H9FNO- 2 238.0674 -0.06 + 245.0721 C16H9N2O- 2 245.072 0.34 + 246.0792 C16H10N2O- 1 246.0799 -2.51 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 217.077 1761152.6 999 + 238.0674 427981 242 + 245.0721 1023662.2 580 + 246.0792 167184.8 94 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006901.txt b/Eawag/MSBNK-Eawag-EQ10006901.txt new file mode 100644 index 00000000000..621017ede00 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006901.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10006901 +RECORD_TITLE: BI-9313; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100069 +CH$NAME: BI-9313 +CH$NAME: (3S,9R)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@@H](OC3(CCOCC3)C2=C2[C@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m1/s1 +CH$LINK: PUBCHEM CID:118724180 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-DVECYGJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.169 min +MS$FOCUSED_ION: BASE_PEAK 476.2403 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000900000-a0b569c27fc34f579efa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 476.2407 C27H33F3NO3+ 1 476.2407 -0.09 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 476.2407 542086144 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006902.txt b/Eawag/MSBNK-Eawag-EQ10006902.txt new file mode 100644 index 00000000000..e303571033f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006902.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10006902 +RECORD_TITLE: BI-9313; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100069 +CH$NAME: BI-9313 +CH$NAME: (3S,9R)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@@H](OC3(CCOCC3)C2=C2[C@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m1/s1 +CH$LINK: PUBCHEM CID:118724180 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-DVECYGJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.169 min +MS$FOCUSED_ION: BASE_PEAK 476.2403 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000900000-a0b569c27fc34f579efa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 476.2407 C27H33F3NO3+ 1 476.2407 0.04 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 476.2407 582863488 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006903.txt b/Eawag/MSBNK-Eawag-EQ10006903.txt new file mode 100644 index 00000000000..caf77444498 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006903.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10006903 +RECORD_TITLE: BI-9313; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100069 +CH$NAME: BI-9313 +CH$NAME: (3S,9R)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@@H](OC3(CCOCC3)C2=C2[C@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m1/s1 +CH$LINK: PUBCHEM CID:118724180 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-DVECYGJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.169 min +MS$FOCUSED_ION: BASE_PEAK 476.2403 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000900000-26274e89a6dbbd11a2d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 349.1638 C23H21F2N+ 2 349.1637 0.27 + 362.1722 C21H23F3NO+ 2 362.1726 -1.12 + 402.2055 C26H28NO3+ 2 402.2064 -2.25 + 404.2216 C26H30NO3+ 1 404.222 -1.01 + 432.2154 C25H29F3NO2+ 1 432.2145 2.06 + 448.2452 C26H33F3NO2+ 1 448.2458 -1.42 + 458.2312 C27H31F3NO2+ 1 458.2301 2.41 + 476.2407 C27H33F3NO3+ 1 476.2407 -0.09 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 349.1638 2298520.5 6 + 362.1722 1999364.5 5 + 402.2055 4050072 10 + 404.2216 1719797.6 4 + 432.2154 2130421.5 5 + 448.2452 22751640 59 + 458.2312 8522422 22 + 476.2407 380766688 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006904.txt b/Eawag/MSBNK-Eawag-EQ10006904.txt new file mode 100644 index 00000000000..d6f2a3d2f97 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006904.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10006904 +RECORD_TITLE: BI-9313; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100069 +CH$NAME: BI-9313 +CH$NAME: (3S,9R)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@@H](OC3(CCOCC3)C2=C2[C@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m1/s1 +CH$LINK: PUBCHEM CID:118724180 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-DVECYGJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.169 min +MS$FOCUSED_ION: BASE_PEAK 476.2403 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004j-0013900000-f39902f9de156c0d8160 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.1591 C14H20N+ 1 202.159 0.53 + 205.1454 C13H19NO+ 1 205.1461 -3.34 + 218.1537 C14H20NO+ 1 218.1539 -1.24 + 228.1748 C16H22N+ 2 228.1747 0.76 + 230.1543 C15H20NO+ 2 230.1539 1.48 + 232.1689 C15H22NO+ 1 232.1696 -2.78 + 272.1642 C17H22NO2+ 1 272.1645 -1.22 + 334.1409 C19H19F3NO+ 2 334.1413 -1.25 + 346.1392 C23H18F2N+ 2 346.1402 -2.98 + 347.1485 C23H19F2N+ 2 347.148 1.39 + 348.158 C20H21F3NO+ 2 348.157 2.81 + 360.1522 C21H22F2O3+ 3 360.1532 -2.74 + 362.1729 C21H23F3NO+ 2 362.1726 0.73 + 376.1889 C22H25F3NO+ 3 376.1883 1.65 + 388.1894 C23H25F3NO+ 2 388.1883 2.82 + 402.2053 C26H28NO3+ 2 402.2064 -2.7 + 404.2237 C26H30NO3+ 1 404.222 4.12 + 412.1883 C25H25F3NO+ 1 412.1883 0.04 + 414.2045 C27H28NO3+ 2 414.2064 -4.44 + 432.2144 C25H29F3NO2+ 1 432.2145 -0.27 + 442.1992 C26H27F3NO2+ 1 442.1988 0.85 + 448.2459 C26H33F3NO2+ 1 448.2458 0.21 + 458.2308 C27H31F3NO2+ 1 458.2301 1.41 + 476.2408 C27H33F3NO3+ 1 476.2407 0.1 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 202.1591 1378122.6 21 + 205.1454 4906722.5 76 + 218.1537 2619969.2 41 + 228.1748 1811440.1 28 + 230.1543 1199000.2 18 + 232.1689 2482854.2 38 + 272.1642 5426326.5 84 + 334.1409 1327719 20 + 346.1392 5845176 91 + 347.1485 4910437.5 76 + 348.158 9098238 142 + 360.1522 7285980.5 114 + 362.1729 18233680 285 + 376.1889 15248532 238 + 388.1894 3080358.8 48 + 402.2053 13610548 213 + 404.2237 8235914.5 128 + 412.1883 2677495.2 41 + 414.2045 5674544 88 + 432.2144 4309181.5 67 + 442.1992 1267943.4 19 + 448.2459 41785856 654 + 458.2308 8940994 140 + 476.2408 63795808 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006905.txt b/Eawag/MSBNK-Eawag-EQ10006905.txt new file mode 100644 index 00000000000..e6052a6ab63 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006905.txt @@ -0,0 +1,134 @@ +ACCESSION: MSBNK-Eawag-EQ10006905 +RECORD_TITLE: BI-9313; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100069 +CH$NAME: BI-9313 +CH$NAME: (3S,9R)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@@H](OC3(CCOCC3)C2=C2[C@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m1/s1 +CH$LINK: PUBCHEM CID:118724180 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-DVECYGJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.169 min +MS$FOCUSED_ION: BASE_PEAK 476.2403 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dj-0049100000-567c00039aaab277694e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0492 C5H7O+ 1 83.0491 0.44 + 159.0413 C8H6F3+ 1 159.0416 -2.12 + 186.127 C13H16N+ 1 186.1277 -3.69 + 188.1437 C13H18N+ 2 188.1434 1.65 + 190.1234 C9H17FNO2+ 2 190.1238 -2.05 + 200.1443 C14H18N+ 2 200.1434 4.47 + 202.1223 C13H16NO+ 1 202.1226 -1.69 + 203.1306 C13H17NO+ 1 203.1305 0.58 + 205.1461 C13H19NO+ 1 205.1461 0.08 + 212.1072 C14H14NO+ 2 212.107 1.02 + 212.143 C15H18N+ 1 212.1434 -1.68 + 216.1384 C14H18NO+ 2 216.1383 0.63 + 217.1458 C14H19NO+ 1 217.1461 -1.33 + 218.1546 C14H20NO+ 2 218.1539 2.95 + 226.1593 C16H20N+ 2 226.159 1.35 + 228.1748 C16H22N+ 2 228.1747 0.42 + 230.1539 C15H20NO+ 1 230.1539 -0.05 + 232.1701 C15H22NO+ 2 232.1696 2.08 + 240.1745 C17H22N+ 1 240.1747 -0.59 + 242.1536 C16H20NO+ 1 242.1539 -1.28 + 244.1699 C16H22NO+ 2 244.1696 1.32 + 246.1856 C16H24NO+ 2 246.1852 1.46 + 254.1533 C17H20NO+ 1 254.1539 -2.57 + 258.1845 C17H24NO+ 1 258.1852 -2.78 + 272.1644 C17H22NO2+ 2 272.1645 -0.44 + 292.1313 C17H17F3N+ 1 292.1308 1.7 + 330.1477 C22H20NO2+ 2 330.1489 -3.47 + 334.1414 C19H19F3NO+ 2 334.1413 0.12 + 342.1044 C23H15FO2+ 2 342.1051 -2.06 + 342.1484 C23H20NO2+ 2 342.1489 -1.26 + 344.1668 C20H23FNO3+ 1 344.1656 3.25 + 346.1402 C23H18F2N+ 2 346.1402 0.19 + 347.1485 C23H19F2N+ 2 347.148 1.48 + 348.157 C20H21F3NO+ 2 348.157 0.09 + 349.1639 C23H21F2N+ 2 349.1637 0.71 + 356.1625 C22H21F3N+ 1 356.1621 1.26 + 360.1541 C21H22F2O3+ 2 360.1532 2.69 + 362.173 C21H23F3NO+ 2 362.1726 0.9 + 376.1897 C24H26NO3+ 2 376.1907 -2.65 + 388.1887 C23H25F3NO+ 2 388.1883 1.01 + 402.2075 C26H28NO3+ 1 402.2064 2.84 + 412.1878 C25H25F3NO+ 1 412.1883 -1.21 + 414.2047 C27H28NO3+ 2 414.2064 -4.07 + 442.2003 C26H27F3NO2+ 1 442.1988 3.2 + 448.2449 C26H33F3NO2+ 1 448.2458 -2.04 + 476.2412 C27H33F3NO3+ 1 476.2407 1.06 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 83.0492 1331137.5 63 + 159.0413 851732.4 40 + 186.127 919372.9 43 + 188.1437 1505731.6 71 + 190.1234 857015.2 40 + 200.1443 1792515.4 85 + 202.1223 1431157.9 67 + 203.1306 2717107 128 + 205.1461 3469580 164 + 212.1072 1673366.1 79 + 212.143 850137.8 40 + 216.1384 2346427.2 111 + 217.1458 1564627.5 74 + 218.1546 3414506.5 161 + 226.1593 2107504 99 + 228.1748 2152002.8 102 + 230.1539 3034323.2 143 + 232.1701 1753505.5 83 + 240.1745 1319315.1 62 + 242.1536 1199121.4 56 + 244.1699 2844715.2 134 + 246.1856 5160860.5 244 + 254.1533 1967178 93 + 258.1845 1200956.8 56 + 272.1644 3196265 151 + 292.1313 1283103.5 60 + 330.1477 2461452.2 116 + 334.1414 2469877.8 117 + 342.1044 1819927.6 86 + 342.1484 2368096.2 112 + 344.1668 5182851.5 245 + 346.1402 8935966 423 + 347.1485 3528539.2 167 + 348.157 12560289 595 + 349.1639 3471292.8 164 + 356.1625 2898407.8 137 + 360.1541 11862100 562 + 362.173 21061338 999 + 376.1897 15143872 718 + 388.1887 5548861.5 263 + 402.2075 6252799 296 + 412.1878 2293920 108 + 414.2047 3227826.2 153 + 442.2003 1019182.1 48 + 448.2449 4127865 195 + 476.2412 1096823.6 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006906.txt b/Eawag/MSBNK-Eawag-EQ10006906.txt new file mode 100644 index 00000000000..393f7a7c60e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006906.txt @@ -0,0 +1,148 @@ +ACCESSION: MSBNK-Eawag-EQ10006906 +RECORD_TITLE: BI-9313; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100069 +CH$NAME: BI-9313 +CH$NAME: (3S,9R)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@@H](OC3(CCOCC3)C2=C2[C@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m1/s1 +CH$LINK: PUBCHEM CID:118724180 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-DVECYGJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.169 min +MS$FOCUSED_ION: BASE_PEAK 476.2403 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ot-0269000000-3f1f4102c7ab9b6cdef0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0492 C5H7O+ 1 83.0491 1.26 + 134.0968 C9H12N+ 1 134.0964 2.58 + 146.0966 C10H12N+ 1 146.0964 0.93 + 158.0966 C11H12N+ 1 158.0964 1.12 + 159.0415 C8H6F3+ 1 159.0416 -0.68 + 160.1124 C11H14N+ 2 160.1121 2.18 + 170.0972 C12H12N+ 2 170.0964 4.8 + 172.1127 C12H14N+ 2 172.1121 3.53 + 174.0918 C11H12NO+ 2 174.0913 2.43 + 184.112 C13H14N+ 1 184.1121 -0.36 + 186.1282 C13H16N+ 2 186.1277 2.79 + 188.1434 C13H18N+ 1 188.1434 0.28 + 198.1276 C14H16N+ 1 198.1277 -0.6 + 200.1436 C14H18N+ 2 200.1434 0.89 + 202.1231 C13H16NO+ 2 202.1226 2.38 + 202.1589 C14H20N+ 1 202.159 -0.6 + 203.1302 C13H17NO+ 1 203.1305 -1.15 + 212.1072 C14H14NO+ 2 212.107 1.02 + 212.1435 C15H18N+ 2 212.1434 0.55 + 216.1381 C14H18NO+ 1 216.1383 -0.79 + 217.1469 C14H19NO+ 2 217.1461 3.59 + 218.1545 C14H20NO+ 2 218.1539 2.74 + 226.1589 C16H20N+ 1 226.159 -0.34 + 230.1538 C15H20NO+ 1 230.1539 -0.78 + 232.1696 C15H22NO+ 1 232.1696 -0.09 + 240.1745 C17H22N+ 1 240.1747 -0.53 + 244.1702 C16H22NO+ 2 244.1696 2.32 + 246.1857 C16H24NO+ 2 246.1852 1.96 + 262.0846 C15H11F3N+ 1 262.0838 3.16 + 275.0921 C16H12F3N+ 1 275.0916 1.77 + 276.1003 C16H13F3N+ 1 276.0995 3.04 + 288.0998 C17H13F3N+ 1 288.0995 1.15 + 290.079 C19H10F2N+ 2 290.0776 4.82 + 290.1152 C17H15F3N+ 1 290.1151 0.43 + 292.0941 C16H13F3NO+ 2 292.0944 -0.88 + 292.1312 C17H17F3N+ 1 292.1308 1.39 + 300.099 C18H13F3N+ 1 300.0995 -1.51 + 302.1148 C18H15F3N+ 1 302.1151 -1.08 + 304.0935 C20H12F2N+ 2 304.0932 0.73 + 312.0994 C19H13F3N+ 1 312.0995 -0.25 + 314.1164 C21H16NO2+ 2 314.1176 -3.64 + 316.1317 C19H17F3N+ 2 316.1308 2.98 + 332.1263 C19H17F3NO+ 1 332.1257 2.03 + 334.1413 C19H19F3NO+ 2 334.1413 0.03 + 340.1334 C23H18NO2+ 2 340.1332 0.59 + 342.1495 C23H20NO2+ 2 342.1489 1.95 + 344.1189 C26H16O+ 1 344.1196 -1.89 + 346.1402 C23H18F2N+ 2 346.1402 -0.07 + 348.156 C20H21F3NO+ 2 348.157 -2.89 + 356.1671 C21H23FNO3+ 1 356.1656 3.95 + 362.1728 C21H23F3NO+ 2 362.1726 0.48 + 376.1893 C22H25F3NO+ 2 376.1883 2.79 + 388.1873 C23H25F3NO+ 2 388.1883 -2.61 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 83.0492 2034311.9 201 + 134.0968 1545606.5 152 + 146.0966 2026946.1 200 + 158.0966 2104047.5 207 + 159.0415 2636399.5 260 + 160.1124 955034.4 94 + 170.0972 1287668.6 127 + 172.1127 1750378.1 172 + 174.0918 1252356.6 123 + 184.112 2053555.2 202 + 186.1282 1839573.4 181 + 188.1434 2832126.5 279 + 198.1276 1782625.6 176 + 200.1436 2549026.8 251 + 202.1231 2000927.9 197 + 202.1589 1155678.6 114 + 203.1302 2278776.2 225 + 212.1072 1513268.8 149 + 212.1435 2181196 215 + 216.1381 4086273 403 + 217.1469 958680.9 94 + 218.1545 2219674.2 219 + 226.1589 2390750.5 236 + 230.1538 4267931 421 + 232.1696 1259612.9 124 + 240.1745 1019707.8 100 + 244.1702 1382419 136 + 246.1857 1779671.6 175 + 262.0846 1676957.5 165 + 275.0921 1854156.1 183 + 276.1003 3968247 392 + 288.0998 3124615 308 + 290.079 2159702.8 213 + 290.1152 2576479.2 254 + 292.0941 2362222.5 233 + 292.1312 1584916.5 156 + 300.099 2168126.5 214 + 302.1148 3044117.8 300 + 304.0935 1884212.9 186 + 312.0994 1097294.2 108 + 314.1164 4423250.5 437 + 316.1317 4132120 408 + 332.1263 3221856.8 318 + 334.1413 1449552 143 + 340.1334 1407161.1 139 + 342.1495 4385161.5 433 + 344.1189 1488517.1 147 + 346.1402 10109895 999 + 348.156 8040129.5 794 + 356.1671 4569596 451 + 362.1728 7915034 782 + 376.1893 5741797 567 + 388.1873 2438191.8 240 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006907.txt b/Eawag/MSBNK-Eawag-EQ10006907.txt new file mode 100644 index 00000000000..e37aaa522bf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006907.txt @@ -0,0 +1,170 @@ +ACCESSION: MSBNK-Eawag-EQ10006907 +RECORD_TITLE: BI-9313; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100069 +CH$NAME: BI-9313 +CH$NAME: (3S,9R)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@@H](OC3(CCOCC3)C2=C2[C@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m1/s1 +CH$LINK: PUBCHEM CID:118724180 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-DVECYGJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.169 min +MS$FOCUSED_ION: BASE_PEAK 476.2403 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0952000000-e6018316c44c3469ef9f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.47 + 79.0544 C6H7+ 1 79.0542 2.21 + 83.0493 C5H7O+ 1 83.0491 1.45 + 91.0545 C7H7+ 1 91.0542 2.85 + 106.0651 C7H8N+ 1 106.0651 -0.24 + 109.0449 C7H6F+ 1 109.0448 1.23 + 115.0544 C9H7+ 1 115.0542 1.51 + 117.0575 C8H7N+ 1 117.0573 1.46 + 118.0654 C8H8N+ 1 118.0651 2.24 + 119.0727 C8H9N+ 1 119.073 -1.87 + 128.0621 C10H8+ 1 128.0621 0 + 129.0698 C10H9+ 1 129.0699 -0.7 + 130.0653 C9H8N+ 1 130.0651 1.45 + 131.0729 C9H9N+ 1 131.073 -0.41 + 132.0808 C9H10N+ 1 132.0808 -0.05 + 133.0447 C9H6F+ 1 133.0448 -0.94 + 134.0969 C9H12N+ 1 134.0964 3.38 + 143.0729 C10H9N+ 1 143.073 -0.48 + 144.0809 C10H10N+ 1 144.0808 1.02 + 146.0967 C10H12N+ 1 146.0964 1.66 + 156.0809 C11H10N+ 1 156.0808 0.52 + 158.0969 C11H12N+ 2 158.0964 2.95 + 160.0752 C10H10NO+ 1 160.0757 -2.82 + 160.1124 C11H14N+ 1 160.1121 2.08 + 165.0702 C13H9+ 2 165.0699 2.25 + 168.0807 C12H10N+ 1 168.0808 -0.36 + 170.0964 C12H12N+ 1 170.0964 -0.23 + 172.1127 C12H14N+ 2 172.1121 3.35 + 174.0913 C11H12NO+ 1 174.0913 -0.46 + 181.0891 C13H11N+ 2 181.0886 2.8 + 182.0964 C13H12N+ 1 182.0964 0.03 + 184.1119 C13H14N+ 1 184.1121 -0.77 + 193.0882 C14H11N+ 1 193.0886 -1.95 + 194.0964 C14H12N+ 1 194.0964 -0.04 + 195.1038 C14H13N+ 1 195.1043 -2.37 + 196.1116 C14H14N+ 1 196.1121 -2.27 + 197.1198 C14H15N+ 1 197.1199 -0.38 + 198.1274 C14H16N+ 1 198.1277 -1.75 + 200.1434 C14H18N+ 1 200.1434 0.28 + 216.1388 C14H18NO+ 2 216.1383 2.25 + 217.0894 C16H11N+ 2 217.0886 3.47 + 230.0964 C17H12N+ 1 230.0964 -0.1 + 233.0582 C14H8F3+ 1 233.0573 3.82 + 244.1132 C18H14N+ 3 244.1121 4.65 + 248.0693 C14H9F3N+ 1 248.0682 4.71 + 261.0759 C15H10F3N+ 1 261.076 -0.17 + 262.0842 C15H11F3N+ 1 262.0838 1.53 + 272.0692 C16H9F3N+ 1 272.0682 3.71 + 274.0848 C16H11F3N+ 1 274.0838 3.49 + 275.0918 C16H12F3N+ 1 275.0916 0.66 + 276.0993 C16H13F3N+ 1 276.0995 -0.71 + 285.0767 C17H10F3N+ 1 285.076 2.35 + 286.0838 C17H11F3N+ 1 286.0838 0.06 + 287.0926 C17H12F3N+ 1 287.0916 3.32 + 288.1001 C17H13F3N+ 1 288.0995 2.31 + 290.0771 C19H10F2N+ 1 290.0776 -1.6 + 298.0838 C18H11F3N+ 1 298.0838 -0.11 + 300.0997 C18H13F3N+ 1 300.0995 0.72 + 302.1151 C18H15F3N+ 1 302.1151 -0.07 + 304.0937 C20H12F2N+ 2 304.0932 1.44 + 312.099 C19H13F3N+ 1 312.0995 -1.62 + 324.0991 C20H13F3N+ 1 324.0995 -1.15 + 340.1326 C23H18NO2+ 1 340.1332 -1.92 + 342.1479 C23H20NO2+ 2 342.1489 -2.78 +PK$NUM_PEAK: 64 +PK$PEAK: m/z int. rel.int. + 55.0541 1360187.8 242 + 79.0544 1581954 282 + 83.0493 1309569 233 + 91.0545 2507011.8 447 + 106.0651 2165912 386 + 109.0449 1915588.9 341 + 115.0544 2276141.8 406 + 117.0575 2073617.6 370 + 118.0654 1897135.2 338 + 119.0727 1141664.8 203 + 128.0621 1465063.5 261 + 129.0698 915347.2 163 + 130.0653 2676976.8 477 + 131.0729 3371060.5 601 + 132.0808 2503671.5 446 + 133.0447 962734.2 171 + 134.0969 974072.1 173 + 143.0729 1801204.1 321 + 144.0809 4201800.5 750 + 146.0967 3170636.2 566 + 156.0809 2020680.9 360 + 158.0969 3509322.5 626 + 160.0752 1561430.5 278 + 160.1124 1259831.5 224 + 165.0702 2821006.8 503 + 168.0807 1653940.2 295 + 170.0964 2156080.8 384 + 172.1127 1841222.4 328 + 174.0913 1735699.8 309 + 181.0891 1689635.4 301 + 182.0964 3276397.5 584 + 184.1119 3313893 591 + 193.0882 2107606.8 376 + 194.0964 1239837.8 221 + 195.1038 846301.4 151 + 196.1116 2442533 436 + 197.1198 1128070 201 + 198.1274 1885424.6 336 + 200.1434 953428.2 170 + 216.1388 2251480.2 401 + 217.0894 1250763.6 223 + 230.0964 1097589.9 195 + 233.0582 1251678.1 223 + 244.1132 1645362.5 293 + 248.0693 1641775 293 + 261.0759 3431753.2 612 + 262.0842 4591412 819 + 272.0692 1561698.5 278 + 274.0848 4426356.5 790 + 275.0918 2496179 445 + 276.0993 2981395 532 + 285.0767 2226640.5 397 + 286.0838 2960026 528 + 287.0926 1539441.9 274 + 288.1001 3110304.5 555 + 290.0771 2620274.5 467 + 298.0838 4421121 789 + 300.0997 4686085.5 836 + 302.1151 1757066 313 + 304.0937 1211837.2 216 + 312.099 5595983 999 + 324.0991 1406063.2 251 + 340.1326 1777942 317 + 342.1479 2385394.8 425 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006908.txt b/Eawag/MSBNK-Eawag-EQ10006908.txt new file mode 100644 index 00000000000..3ef4a9f1326 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006908.txt @@ -0,0 +1,192 @@ +ACCESSION: MSBNK-Eawag-EQ10006908 +RECORD_TITLE: BI-9313; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100069 +CH$NAME: BI-9313 +CH$NAME: (3S,9R)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@@H](OC3(CCOCC3)C2=C2[C@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m1/s1 +CH$LINK: PUBCHEM CID:118724180 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-DVECYGJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.169 min +MS$FOCUSED_ION: BASE_PEAK 476.2403 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-015c-1920000000-556cd337099fbe739b16 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.11 + 55.054 C4H7+ 1 55.0542 -3.44 + 65.0386 C5H5+ 1 65.0386 -0.27 + 77.0387 C6H5+ 1 77.0386 1.18 + 79.0543 C6H7+ 1 79.0542 0.85 + 91.0543 C7H7+ 1 91.0542 0.76 + 95.0493 C6H7O+ 1 95.0491 1.54 + 103.0541 C8H7+ 1 103.0542 -0.77 + 104.0495 C7H6N+ 1 104.0495 0.09 + 105.0699 C8H9+ 1 105.0699 0.22 + 106.0652 C7H8N+ 1 106.0651 1.05 + 109.0449 C7H6F+ 1 109.0448 0.95 + 115.0542 C9H7+ 1 115.0542 -0.42 + 117.0577 C8H7N+ 1 117.0573 3.09 + 118.0653 C8H8N+ 1 118.0651 1.72 + 119.0733 C8H9N+ 1 119.073 2.81 + 128.0507 C6H7FNO+ 1 128.0506 0.63 + 128.0617 C10H8+ 1 128.0621 -2.74 + 129.0704 C10H9+ 2 129.0699 4.39 + 130.0649 C9H8N+ 1 130.0651 -1.37 + 131.0728 C9H9N+ 1 131.073 -0.88 + 132.0808 C9H10N+ 1 132.0808 -0.17 + 141.0696 C11H9+ 1 141.0699 -1.73 + 142.0651 C10H8N+ 1 142.0651 -0.07 + 143.0731 C10H9N+ 1 143.073 0.8 + 144.0805 C10H10N+ 1 144.0808 -1.84 + 146.0967 C10H12N+ 1 146.0964 1.56 + 152.0618 C12H8+ 1 152.0621 -1.55 + 153.0704 C12H9+ 2 153.0699 3.35 + 154.0649 C11H8N+ 1 154.0651 -1.19 + 156.0807 C11H10N+ 1 156.0808 -0.27 + 157.0886 C11H11N+ 1 157.0886 -0.06 + 158.0966 C11H12N+ 1 158.0964 1.02 + 159.0417 C8H6F3+ 1 159.0416 0.76 + 165.0697 C13H9+ 1 165.0699 -0.8 + 167.0726 C12H9N+ 1 167.073 -1.84 + 168.0811 C12H10N+ 2 168.0808 1.82 + 170.0967 C12H12N+ 1 170.0964 1.48 + 172.1119 C12H14N+ 1 172.1121 -0.99 + 178.0792 C11H11FO+ 2 178.0788 2.02 + 180.0802 C13H10N+ 1 180.0808 -2.96 + 181.0888 C13H11N+ 1 181.0886 1.03 + 182.0966 C13H12N+ 1 182.0964 0.78 + 183.0615 C10H9F2O+ 1 183.0616 -0.77 + 184.1122 C13H14N+ 1 184.1121 0.8 + 189.0705 C15H9+ 2 189.0699 3.09 + 191.0723 C14H9N+ 1 191.073 -3.6 + 192.0809 C14H10N+ 1 192.0808 0.64 + 193.0889 C14H11N+ 2 193.0886 1.6 + 194.097 C14H12N+ 2 194.0964 2.95 + 195.1041 C14H13N+ 1 195.1043 -0.73 + 196.1121 C14H14N+ 1 196.1121 0.22 + 201.051 C13H7F2+ 1 201.051 -0.12 + 202.078 C16H10+ 2 202.0777 1.71 + 206.0962 C15H12N+ 1 206.0964 -1.22 + 208.1121 C15H14N+ 1 208.1121 0.21 + 216.0809 C16H10N+ 2 216.0808 0.58 + 217.0879 C16H11N+ 1 217.0886 -3.21 + 218.096 C16H12N+ 1 218.0964 -2.06 + 229.0892 C17H11N+ 2 229.0886 2.49 + 230.096 C17H12N+ 1 230.0964 -1.69 + 233.0575 C14H8F3+ 1 233.0573 1.13 + 241.0889 C18H11N+ 2 241.0886 1.38 + 244.1118 C18H14N+ 1 244.1121 -1.22 + 248.0678 C14H9F3N+ 1 248.0682 -1.25 + 254.0975 C19H12N+ 3 254.0964 4.05 + 261.0762 C15H10F3N+ 1 261.076 1 + 272.0685 C16H9F3N+ 1 272.0682 1.13 + 274.083 C16H11F3N+ 1 274.0838 -3.08 + 285.0758 C17H10F3N+ 1 285.076 -0.54 + 298.0841 C18H11F3N+ 1 298.0838 1.11 + 300.0995 C18H13F3N+ 1 300.0995 0.11 + 312.1 C19H13F3N+ 1 312.0995 1.61 + 324.0997 C20H13F3N+ 1 324.0995 0.83 + 326.1146 C20H15F3N+ 1 326.1151 -1.59 +PK$NUM_PEAK: 75 +PK$PEAK: m/z int. rel.int. + 53.0386 1206257.9 148 + 55.054 755057.1 92 + 65.0386 2060158.4 253 + 77.0387 3304961 406 + 79.0543 3389047.8 416 + 91.0543 6472967.5 796 + 95.0493 2195062.5 270 + 103.0541 1997269.6 245 + 104.0495 1803376.2 221 + 105.0699 1201664.8 147 + 106.0652 1376139.4 169 + 109.0449 2996964.2 368 + 115.0542 4898221 602 + 117.0577 4083438.8 502 + 118.0653 3782373.5 465 + 119.0733 1223983.5 150 + 128.0507 813907.8 100 + 128.0617 3498651.2 430 + 129.0704 1327202.4 163 + 130.0649 8119698 999 + 131.0728 2308404.8 284 + 132.0808 2319811 285 + 141.0696 1235538.4 152 + 142.0651 2193021.8 269 + 143.0731 3348982.5 412 + 144.0805 4835983 594 + 146.0967 1648320.1 202 + 152.0618 5240108.5 644 + 153.0704 1515884 186 + 154.0649 2712179 333 + 156.0807 3061225 376 + 157.0886 2515664.5 309 + 158.0966 2817576.5 346 + 159.0417 2056157.5 252 + 165.0697 6567490 808 + 167.0726 4555372 560 + 168.0811 3366562.8 414 + 170.0967 2833041.5 348 + 172.1119 1462819.8 179 + 178.0792 3682294 453 + 180.0802 4939585.5 607 + 181.0888 2837888.2 349 + 182.0966 3040025.5 374 + 183.0615 1118047.5 137 + 184.1122 1559163.4 191 + 189.0705 2677754.8 329 + 191.0723 2267379.5 278 + 192.0809 1167065.1 143 + 193.0889 3183634.2 391 + 194.097 2988699.5 367 + 195.1041 971297 119 + 196.1121 2181888 268 + 201.051 2000962.1 246 + 202.078 2370896 291 + 206.0962 2131605.5 262 + 208.1121 896880.3 110 + 216.0809 1527834.5 187 + 217.0879 3598831.5 442 + 218.096 1912917.6 235 + 229.0892 1334703.5 164 + 230.096 1714722.6 210 + 233.0575 2090801.9 257 + 241.0889 1524447.5 187 + 244.1118 1670786.8 205 + 248.0678 1725747.5 212 + 254.0975 1106131.9 136 + 261.0762 2022456.8 248 + 272.0685 2020358.9 248 + 274.083 2470215.5 303 + 285.0758 2989727 367 + 298.0841 4745626.5 583 + 300.0995 1206820 148 + 312.1 3217432.2 395 + 324.0997 1889956.6 232 + 326.1146 1993874.6 245 +// diff --git a/Eawag/MSBNK-Eawag-EQ10006909.txt b/Eawag/MSBNK-Eawag-EQ10006909.txt new file mode 100644 index 00000000000..4707a06982b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10006909.txt @@ -0,0 +1,138 @@ +ACCESSION: MSBNK-Eawag-EQ10006909 +RECORD_TITLE: BI-9313; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100069 +CH$NAME: BI-9313 +CH$NAME: (3S,9R)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4`-oxane]-9-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H32F3NO3 +CH$EXACT_MASS: 475.233428544 +CH$SMILES: CC(C)C1=C2[C@@H](OC3(CCOCC3)C2=C2[C@H](O)CC(C)(C)CC2=N1)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C27H32F3NO3/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(9-11-33-12-10-26)34-24(21)16-5-7-17(8-6-16)27(28,29)30/h5-8,15,19,24,32H,9-14H2,1-4H3/t19-,24+/m1/s1 +CH$LINK: PUBCHEM CID:118724180 +CH$LINK: INCHIKEY HKASDKLLEVWKJA-DVECYGJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.169 min +MS$FOCUSED_ION: BASE_PEAK 476.2403 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-1910000000-91a84692aa2c4065e034 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.47 + 65.0385 C5H5+ 1 65.0386 -1.56 + 77.0385 C6H5+ 1 77.0386 -0.41 + 79.0542 C6H7+ 1 79.0542 0.08 + 91.0541 C7H7+ 1 91.0542 -1 + 95.0493 C6H7O+ 1 95.0491 1.78 + 102.0462 C8H6+ 1 102.0464 -2.07 + 103.0541 C8H7+ 1 103.0542 -1.44 + 104.0497 C7H6N+ 1 104.0495 1.77 + 109.045 C7H6F+ 1 109.0448 1.79 + 115.0543 C9H7+ 1 115.0542 0.25 + 116.0492 C8H6N+ 1 116.0495 -2.35 + 117.0573 C8H7N+ 1 117.0573 -0.3 + 118.0649 C8H8N+ 1 118.0651 -2.15 + 128.0507 C6H7FNO+ 1 128.0506 0.63 + 128.0616 C10H8+ 1 128.0621 -3.34 + 130.0652 C9H8N+ 1 130.0651 0.86 + 131.073 C9H9N+ 1 131.073 0.52 + 132.0808 C9H10N+ 1 132.0808 0.06 + 133.0445 C9H6F+ 1 133.0448 -2.31 + 139.0541 C11H7+ 1 139.0542 -0.57 + 140.0499 C10H6N+ 2 140.0495 3.28 + 142.0652 C10H8N+ 1 142.0651 0.79 + 143.073 C10H9N+ 1 143.073 0.05 + 144.0808 C10H10N+ 1 144.0808 -0.15 + 152.0619 C12H8+ 1 152.0621 -1.05 + 153.07 C12H9+ 1 153.0699 0.96 + 154.0652 C11H8N+ 1 154.0651 0.69 + 156.0811 C11H10N+ 1 156.0808 1.98 + 165.0703 C13H9+ 2 165.0699 2.53 + 167.0727 C12H9N+ 1 167.073 -1.38 + 168.0805 C12H10N+ 1 168.0808 -1.54 + 170.096 C12H12N+ 1 170.0964 -2.47 + 180.0807 C13H10N+ 1 180.0808 -0.34 + 181.0879 C13H11N+ 1 181.0886 -3.61 + 182.0958 C13H12N+ 1 182.0964 -3.41 + 183.0618 C10H9F2O+ 1 183.0616 1.15 + 189.0697 C15H9+ 1 189.0699 -0.7 + 191.0735 C14H9N+ 2 191.073 2.62 + 192.0802 C14H10N+ 1 192.0808 -2.86 + 193.0886 C14H11N+ 1 193.0886 0.02 + 194.0967 C14H12N+ 2 194.0964 1.61 + 201.0514 C13H7F2+ 2 201.051 1.7 + 216.0803 C16H10N+ 1 216.0808 -2.04 + 217.0889 C16H11N+ 2 217.0886 1.22 + 230.0959 C17H12N+ 1 230.0964 -2.15 + 241.0891 C18H11N+ 2 241.0886 2.2 + 254.0961 C19H12N+ 1 254.0964 -1.24 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 53.0386 1296355.9 150 + 65.0385 3016345.5 350 + 77.0385 3797633 440 + 79.0542 1547928.8 179 + 91.0541 5329449 618 + 95.0493 3729759.2 432 + 102.0462 1445937.8 167 + 103.0541 3443506 399 + 104.0497 788587.2 91 + 109.045 3969639.2 460 + 115.0543 7519298 872 + 116.0492 1125403 130 + 117.0573 4944226.5 573 + 118.0649 1669296.2 193 + 128.0507 1262009.4 146 + 128.0616 3905863.2 453 + 130.0652 6411441 744 + 131.073 2224873.8 258 + 132.0808 1368326.9 158 + 133.0445 1560044.9 181 + 139.0541 2547978.5 295 + 140.0499 1704409.5 197 + 142.0652 1437902 166 + 143.073 2713150.2 314 + 144.0808 2757912.5 320 + 152.0619 8606594 999 + 153.07 1654066.5 191 + 154.0652 3345791.5 388 + 156.0811 2314303.5 268 + 165.0703 8125663.5 943 + 167.0727 6285029.5 729 + 168.0805 2434720 282 + 170.096 1732225.6 201 + 180.0807 4070045 472 + 181.0879 1902551.6 220 + 182.0958 828408.4 96 + 183.0618 1617571.5 187 + 189.0697 4220783 489 + 191.0735 2071444.4 240 + 192.0802 1610216.5 186 + 193.0886 2037124.4 236 + 194.0967 2093967.1 243 + 201.0514 1692175.4 196 + 216.0803 3600612.5 417 + 217.0889 1952651.6 226 + 230.0959 1400011.8 162 + 241.0891 3379404.5 392 + 254.0961 1389735.8 161 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007101.txt b/Eawag/MSBNK-Eawag-EQ10007101.txt new file mode 100644 index 00000000000..dc57d8a2f36 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007101.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10007101 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-538 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.532 min +MS$FOCUSED_ION: BASE_PEAK 253.6277 +MS$FOCUSED_ION: PRECURSOR_M/Z 506.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000090000-5fd323d1a49ff86bcd40 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 406.1482 C19H19F3N5O2+ 3 406.1485 -0.86 + 489.2221 C24H28F3N6O2+ 1 489.222 0.23 + 506.2487 C24H31F3N7O2+ 1 506.2486 0.14 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 406.1482 7658429 9 + 489.2221 4770007 5 + 506.2487 819085056 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007102.txt b/Eawag/MSBNK-Eawag-EQ10007102.txt new file mode 100644 index 00000000000..78ac64fce79 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007102.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10007102 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-538 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.532 min +MS$FOCUSED_ION: BASE_PEAK 253.6277 +MS$FOCUSED_ION: PRECURSOR_M/Z 506.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0004980000-56d22090d4818823f720 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0492 C6H7O+ 2 95.0491 0.5 + 312.1058 C21H13FN2+ 4 312.1057 0.2 + 321.0591 C14H8F3N4O2+ 5 321.0594 -0.78 + 389.122 C19H16F3N4O2+ 4 389.122 -0.08 + 406.1486 C19H19F3N5O2+ 3 406.1485 0.12 + 424.1592 C22H20F2N5O2+ 1 424.158 2.84 + 489.222 C24H28F3N6O2+ 1 489.222 -0.14 + 506.2484 C24H31F3N7O2+ 1 506.2486 -0.28 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 95.0492 1764978.1 6 + 312.1058 1952492.2 6 + 321.0591 31970384 109 + 389.122 113582968 389 + 406.1486 266102624 912 + 424.1592 16537502 56 + 489.222 21906524 75 + 506.2484 291192448 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007103.txt b/Eawag/MSBNK-Eawag-EQ10007103.txt new file mode 100644 index 00000000000..f1b65f5c7d6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007103.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10007103 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-538 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.532 min +MS$FOCUSED_ION: BASE_PEAK 253.6277 +MS$FOCUSED_ION: PRECURSOR_M/Z 506.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dr-1009100000-031e48eeb0298e7424c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0491 C6H7O+ 2 95.0491 -0.55 + 295.08 C13H10F3N4O+ 6 295.0801 -0.55 + 321.0594 C14H8F3N4O2+ 5 321.0594 -0.11 + 322.0616 C20H8N3O2+ 3 322.0611 1.48 + 361.1263 C21H15F2N4+ 4 361.1259 0.91 + 389.1219 C19H16F3N4O2+ 4 389.122 -0.23 + 390.1234 C20H15FN6O2+ 2 390.1235 -0.36 + 406.1487 C24H20F2N2O2+ 3 406.1487 0 + 424.1591 C22H20F2N5O2+ 1 424.158 2.76 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 95.0491 72632272 304 + 295.08 12966478 54 + 321.0594 238574112 999 + 322.0616 6093265 25 + 361.1263 3961790.5 16 + 389.1219 224144912 938 + 390.1234 6723841 28 + 406.1487 89149024 373 + 424.1591 5311075.5 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007104.txt b/Eawag/MSBNK-Eawag-EQ10007104.txt new file mode 100644 index 00000000000..3e189daf769 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007104.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10007104 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-538 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.532 min +MS$FOCUSED_ION: BASE_PEAK 253.6277 +MS$FOCUSED_ION: PRECURSOR_M/Z 506.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9061000000-1756703703ef20deda62 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 2 67.0542 -0.25 + 69.0697 FH8N3+ 2 69.0697 0.56 + 95.0491 C6H7O+ 2 95.0491 -0.47 + 98.0838 C5H10N2+ 2 98.0838 -0.43 + 99.0916 FH10N5+ 2 99.0915 1.68 + 112.0755 CH9FN4O+ 2 112.0755 0.42 + 134.0602 C8H8NO+ 2 134.06 1.17 + 240.0263 C9H2N7O2+ 4 240.0264 -0.58 + 249.0945 C7H10F3N7+ 3 249.0944 0.37 + 267.0852 C12H10F3N4+ 3 267.0852 -0.06 + 269.1008 C12H12F3N4+ 3 269.1009 -0.04 + 292.102 C18H13FN2O+ 3 292.1006 4.51 + 293.0643 C13H8F3N4O+ 6 293.0645 -0.68 + 295.08 C13H10F3N4O+ 7 295.0801 -0.34 + 322.0616 C20H8N3O2+ 2 322.0611 1.67 + 361.1259 C21H15F2N4+ 4 361.1259 -0.19 + 406.1493 C24H20F2N2O2+ 3 406.1487 1.51 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 67.0542 20808576 185 + 69.0697 1958905.2 17 + 95.0491 112348952 999 + 98.0838 1008895.8 8 + 99.0916 1371128.2 12 + 112.0755 2656049.2 23 + 134.0602 3116736.8 27 + 240.0263 9539276 84 + 249.0945 1694257.5 15 + 267.0852 5017133.5 44 + 269.1008 4750786.5 42 + 292.102 2305764.5 20 + 293.0643 45439044 404 + 295.08 27168000 241 + 322.0616 13423100 119 + 361.1259 3241004.5 28 + 406.1493 2531597.2 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007105.txt b/Eawag/MSBNK-Eawag-EQ10007105.txt new file mode 100644 index 00000000000..287f6f9611e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007105.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ10007105 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-538 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.532 min +MS$FOCUSED_ION: BASE_PEAK 253.6277 +MS$FOCUSED_ION: PRECURSOR_M/Z 506.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-4090000000-396546db91f58ac84a29 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 2 65.0386 0.67 + 67.0542 C5H7+ 2 67.0542 -0.93 + 69.0698 FH8N3+ 2 69.0697 2.1 + 70.0285 C3H4NO+ 1 70.0287 -3.83 + 70.0649 C4H8N+ 1 70.0651 -3.08 + 84.0679 C4H8N2+ 1 84.0682 -3.46 + 89.0386 C7H5+ 2 89.0386 -0.07 + 95.0491 C6H7O+ 2 95.0491 -0.47 + 99.091 FH10N5+ 1 99.0915 -4.4 + 106.0644 C2H7FN4+ 1 106.0649 -4.62 + 112.075 CH9FN4O+ 1 112.0755 -4.69 + 117.0255 C4H3F2N2+ 1 117.0259 -3.41 + 120.0438 C2H5FN4O+ 1 120.0442 -3.53 + 127.0861 CH10FN5O+ 2 127.0864 -2.63 + 134.0597 C3H7FN4O+ 2 134.0598 -0.76 + 159.0548 C4H6FN5O+ 2 159.0551 -1.67 + 227.0728 C12H8FN4+ 4 227.0728 0 + 239.0427 C14H5F2N2+ 3 239.0415 4.69 + 240.0266 C9H2N7O2+ 3 240.0264 0.44 + 247.0795 C17H10FN+ 5 247.0792 1.26 + 249.0944 C7H10F3N7+ 3 249.0944 -0.18 + 264.0383 C17H6F2O+ 5 264.0381 0.61 + 269.0998 C12H12F3N4+ 2 269.1009 -3.78 + 276.0575 C8H7F3N6O2+ 6 276.0577 -0.92 + 278.041 C12H5F3N4O+ 7 278.041 -0.07 + 292.0992 C18H13FN2O+ 4 292.1006 -5 + 293.0645 C13H8F3N4O+ 7 293.0645 -0.06 + 295.0797 C13H10F3N4O+ 5 295.0801 -1.28 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 65.0386 6399679.5 42 + 67.0542 26924990 177 + 69.0698 7214481 47 + 70.0285 2197228.2 14 + 70.0649 2040329.9 13 + 84.0679 1512673.2 9 + 89.0386 4410897.5 29 + 95.0491 59409864 390 + 99.091 1789808.1 11 + 106.0644 2438747 16 + 112.075 3604176.8 23 + 117.0255 1034680.6 6 + 120.0438 1126335 7 + 127.0861 2923113.5 19 + 134.0597 4994454.5 32 + 159.0548 1933581.1 12 + 227.0728 2248356.5 14 + 239.0427 8408703 55 + 240.0266 9097213 59 + 247.0795 5376504.5 35 + 249.0944 3880119 25 + 264.0383 6742868.5 44 + 269.0998 3018174.2 19 + 276.0575 3450113.8 22 + 278.041 23962556 157 + 292.0992 1599638.5 10 + 293.0645 151928336 999 + 295.0797 10969212 72 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007106.txt b/Eawag/MSBNK-Eawag-EQ10007106.txt new file mode 100644 index 00000000000..89b92138de6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007106.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ10007106 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-538 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.532 min +MS$FOCUSED_ION: BASE_PEAK 253.6277 +MS$FOCUSED_ION: PRECURSOR_M/Z 506.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002f-5190000000-013fe35182d06f591c83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.2 + 58.0652 C3H8N+ 1 58.0651 1.78 + 65.0387 C5H5+ 2 65.0386 1.14 + 67.0542 C5H7+ 2 67.0542 -0.7 + 69.0698 FH8N3+ 2 69.0697 2.1 + 70.0288 C3H4NO+ 1 70.0287 0.75 + 70.0652 C4H8N+ 1 70.0651 0.74 + 77.0386 C6H5+ 2 77.0386 -0.01 + 79.0543 C6H7+ 2 79.0542 0.95 + 82.0652 C5H8N+ 2 82.0651 1.17 + 84.0685 C4H8N2+ 1 84.0682 2.98 + 85.076 C4H9N2+ 1 85.076 0.21 + 89.0386 C7H5+ 2 89.0386 0.01 + 90.0338 C6H4N+ 2 90.0338 0.25 + 91.0545 C7H7+ 1 91.0542 3.44 + 92.0495 C6H6N+ 2 92.0495 0.56 + 95.0491 C6H7O+ 2 95.0491 -0.87 + 98.0838 C5H10N2+ 2 98.0838 -0.12 + 99.0919 FH10N5+ 2 99.0915 3.84 + 104.0496 C7H6N+ 2 104.0495 1.26 + 106.0653 C2H7FN4+ 2 106.0649 3.08 + 112.0758 CH9FN4O+ 2 112.0755 2.6 + 117.0261 C4H3F2N2+ 1 117.0259 1.61 + 120.0447 C2H5FN4O+ 2 120.0442 4.28 + 127.0861 CH10FN5O+ 2 127.0864 -1.91 + 131.0603 C8H7N2+ 2 131.0604 -0.28 + 134.0603 C8H8NO+ 2 134.06 1.74 + 142.0529 C9H6N2+ 3 142.0525 2.2 + 164.0311 C4H2N7O+ 4 164.0315 -2.68 + 191.0412 C10H5F2N2+ 2 191.0415 -1.92 + 195.0667 C11H7N4+ 3 195.0665 0.72 + 210.0396 C10H5F3N2+ 1 210.0399 -1.69 + 227.0728 C12H8FN4+ 4 227.0728 0 + 247.0795 C17H10FN+ 5 247.0792 1.39 + 264.0383 C17H6F2O+ 4 264.0381 0.73 + 267.0852 C12H10F3N4+ 3 267.0852 -0.18 + 278.0408 C12H5F3N4O+ 6 278.041 -0.62 + 293.0644 C13H8F3N4O+ 7 293.0645 -0.16 + 321.0594 C14H8F3N4O2+ 5 321.0594 0.08 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 56.0495 2521369.8 25 + 58.0652 2780030.8 27 + 65.0387 8099157.5 80 + 67.0542 32478324 323 + 69.0698 7083743 70 + 70.0288 3385958.2 33 + 70.0652 3215165.5 32 + 77.0386 1543320.8 15 + 79.0543 2687935.5 26 + 82.0652 2843830 28 + 84.0685 1336216.1 13 + 85.076 2246798 22 + 89.0386 7621078 75 + 90.0338 1919032.5 19 + 91.0545 1118270.9 11 + 92.0495 2908048.5 28 + 95.0491 29354124 292 + 98.0838 1978004.6 19 + 99.0919 1306368.4 13 + 104.0496 1349566.2 13 + 106.0653 3349814.2 33 + 112.0758 1771757.8 17 + 117.0261 1435644.5 14 + 120.0447 1183830 11 + 127.0861 1289205.5 12 + 131.0603 2064723.2 20 + 134.0603 3820066.5 38 + 142.0529 2989681 29 + 164.0311 2097221.8 20 + 191.0412 4009699.8 39 + 195.0667 1823116.1 18 + 210.0396 4818503 47 + 227.0728 7812025.5 77 + 247.0795 6342894 63 + 264.0383 2958537.8 29 + 267.0852 7572661.5 75 + 278.0408 62936364 626 + 293.0644 100351712 999 + 321.0594 13090482 130 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007107.txt b/Eawag/MSBNK-Eawag-EQ10007107.txt new file mode 100644 index 00000000000..cdacd31f7c4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007107.txt @@ -0,0 +1,136 @@ +ACCESSION: MSBNK-Eawag-EQ10007107 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-538 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.532 min +MS$FOCUSED_ION: BASE_PEAK 253.6277 +MS$FOCUSED_ION: PRECURSOR_M/Z 506.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9520000000-3363fe37a572bdf14891 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 1.98 + 58.0651 C3H8N+ 1 58.0651 -0.65 + 63.023 C5H3+ 2 63.0229 1.46 + 65.0386 C5H5+ 2 65.0386 0.44 + 67.0542 C5H7+ 2 67.0542 -0.25 + 68.0495 C4H6N+ 1 68.0495 1.09 + 69.0699 FH8N3+ 2 69.0697 3.1 + 70.0287 C3H4NO+ 1 70.0287 -0.89 + 70.0651 C4H8N+ 1 70.0651 -0.03 + 71.0731 C4H9N+ 1 71.073 1.64 + 75.0039 C3HF2+ 1 75.0041 -2.68 + 78.0339 C5H4N+ 2 78.0338 0.95 + 78.0466 C6H6+ 1 78.0464 2.97 + 79.0543 C6H7+ 2 79.0542 1.34 + 82.0651 C5H8N+ 2 82.0651 -0.78 + 83.0605 C4H7N2+ 1 83.0604 1.5 + 85.076 C4H9N2+ 1 85.076 0.21 + 89.0386 C7H5+ 2 89.0386 0.18 + 90.015 C3H2F2N+ 1 90.015 0.67 + 90.0338 C6H4N+ 2 90.0338 0.09 + 91.0542 C7H7+ 2 91.0542 0.17 + 92.0496 C6H6N+ 2 92.0495 0.98 + 96.0445 C5H6NO+ 2 96.0444 1.17 + 98.0841 C5H10N2+ 2 98.0838 2.29 + 102.0339 C7H4N+ 2 102.0338 1.1 + 104.0494 C7H6N+ 2 104.0495 -0.5 + 105.0448 C6H5N2+ 2 105.0447 0.93 + 106.065 C2H7FN4+ 2 106.0649 0.63 + 115.9942 C4F2NO+ 1 115.9942 -0.44 + 116.0373 C7H4N2+ 1 116.0369 3.46 + 118.0525 C7H6N2+ 2 118.0525 -0.45 + 120.0057 C4HF3N+ 1 120.0056 1.13 + 120.0444 C2H5FN4O+ 2 120.0442 2.06 + 129.0446 C3H4FN5+ 2 129.0445 0.66 + 131.0606 C8H7N2+ 2 131.0604 1.7 + 141.0444 C4H4FN5+ 2 141.0445 -1.03 + 142.0524 C4H5FN5+ 2 142.0523 0.5 + 154.0399 C4H3FN6+ 2 154.0398 0.54 + 160.9954 C5F3N2O+ 1 160.9957 -1.89 + 164.0311 C4H2N7O+ 4 164.0315 -2.59 + 181.0499 C5H4FN7+ 1 181.0507 -4.4 + 191.041 C10H5F2N2+ 2 191.0415 -2.56 + 195.0665 C11H7N4+ 3 195.0665 0.1 + 210.0399 C10H5F3N2+ 1 210.0399 -0.16 + 227.0727 C12H8FN4+ 4 227.0728 -0.2 + 278.0409 C12H5F3N4O+ 6 278.041 -0.18 + 293.0643 C13H8F3N4O+ 6 293.0645 -0.58 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 56.0496 2939293 126 + 58.0651 4243311 182 + 63.023 5887365 253 + 65.0386 17833684 768 + 67.0542 23176062 999 + 68.0495 1547504 66 + 69.0699 3630268 156 + 70.0287 4018367 173 + 70.0651 2826859.5 121 + 71.0731 1406017.6 60 + 75.0039 1751476.5 75 + 78.0339 1255423.5 54 + 78.0466 1378100.6 59 + 79.0543 3645052.5 157 + 82.0651 2048689.8 88 + 83.0605 1358946 58 + 85.076 1899367.8 81 + 89.0386 7540319 325 + 90.015 1952953 84 + 90.0338 9066149 390 + 91.0542 1169068.9 50 + 92.0496 6254639 269 + 96.0445 1013904.8 43 + 98.0841 1281465.1 55 + 102.0339 2366417.2 102 + 104.0494 5250024 226 + 105.0448 2117542 91 + 106.065 2292221.5 98 + 115.9942 1873675 80 + 116.0373 1294087.5 55 + 118.0525 1815935.1 78 + 120.0057 1219459 52 + 120.0444 1712808.9 73 + 129.0446 4714390 203 + 131.0606 2791677.2 120 + 141.0444 1242184.6 53 + 142.0524 7086438.5 305 + 154.0399 1481136 63 + 160.9954 11603442 500 + 164.0311 4424942.5 190 + 181.0499 5794223 249 + 191.041 6432180 277 + 195.0665 3076792 132 + 210.0399 5769966.5 248 + 227.0727 3438325.2 148 + 278.0409 17596130 758 + 293.0643 1944644.4 83 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007108.txt b/Eawag/MSBNK-Eawag-EQ10007108.txt new file mode 100644 index 00000000000..9fcf6ec5058 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007108.txt @@ -0,0 +1,136 @@ +ACCESSION: MSBNK-Eawag-EQ10007108 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-538 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.532 min +MS$FOCUSED_ION: BASE_PEAK 253.6277 +MS$FOCUSED_ION: PRECURSOR_M/Z 506.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02t9-9500000000-51455599c81b57118ca8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.9976 C2NO+ 1 53.9974 2.08 + 56.0495 C3H6N+ 1 56.0495 0.01 + 58.0651 C3H8N+ 1 58.0651 -1.04 + 62.0151 C5H2+ 2 62.0151 0.44 + 63.0229 C5H3+ 2 63.0229 -1.14 + 64.0182 C4H2N+ 1 64.0182 0.78 + 65.0386 C5H5+ 2 65.0386 -0.38 + 67.0542 C5H7+ 2 67.0542 -0.14 + 68.9947 CF3+ 1 68.9947 1.16 + 70.0289 C3H4NO+ 1 70.0287 1.73 + 70.0652 C4H8N+ 1 70.0651 0.41 + 75.0041 C3HF2+ 1 75.0041 0.17 + 75.0229 C6H3+ 2 75.0229 -0.12 + 76.0183 C5H2N+ 2 76.0182 1.08 + 76.0309 C6H4+ 2 76.0308 1.34 + 77.026 C5H3N+ 2 77.026 0.32 + 77.0386 C6H5+ 2 77.0386 -0.31 + 78.0464 C6H6+ 2 78.0464 0.04 + 79.054 C6H7+ 2 79.0542 -2.33 + 83.0604 C4H7N2+ 1 83.0604 0.31 + 89.0263 C6H3N+ 1 89.026 3.3 + 90.015 C3H2F2N+ 1 90.015 0.58 + 90.0338 C6H4N+ 2 90.0338 -0.17 + 92.0495 C6H6N+ 2 92.0495 0.06 + 92.9945 C3F3+ 1 92.9947 -1.53 + 95.0492 C6H7O+ 2 95.0491 0.58 + 96.0445 C5H6NO+ 2 96.0444 0.7 + 100.0184 C7H2N+ 2 100.0182 2.23 + 102.034 C7H4N+ 2 102.0338 1.55 + 103.0416 C7H5N+ 2 103.0417 -0.22 + 104.0493 C2H5FN4+ 2 104.0493 0.61 + 105.0448 C6H5N2+ 2 105.0447 1.07 + 107.0293 C7H4F+ 2 107.0292 0.95 + 114.0341 C8H4N+ 2 114.0338 2.8 + 115.0417 C8H5N+ 2 115.0417 0.67 + 116.0371 C7H4N2+ 2 116.0369 1.88 + 118.0526 C7H6N2+ 2 118.0525 0.07 + 120.0056 C4HF3N+ 1 120.0056 0.11 + 120.0445 C2H5FN4O+ 2 120.0442 2.7 + 124.0184 C4HFN4+ 2 124.018 3.37 + 129.0447 C3H4FN5+ 2 129.0445 1.72 + 130.0404 C7H4N3+ 2 130.04 3.02 + 142.0525 C9H6N2+ 2 142.0525 -0.27 + 154.0399 C4H3FN6+ 2 154.0398 0.54 + 160.9956 C5F3N2O+ 1 160.9957 -1.03 + 190.0345 C7H5F3N2O+ 2 190.0348 -1.86 + 191.0423 C10H5F2N2+ 2 191.0415 4.23 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 53.9976 2252925.5 120 + 56.0495 5427394.5 291 + 58.0651 2471750.2 132 + 62.0151 1769656.4 94 + 63.0229 13991334 751 + 64.0182 1410779.9 75 + 65.0386 18609530 999 + 67.0542 11532457 619 + 68.9947 3473438.8 186 + 70.0289 2416406.2 129 + 70.0652 1212408.8 65 + 75.0041 2425191.5 130 + 75.0229 6195242 332 + 76.0183 2653238.2 142 + 76.0309 3284688.8 176 + 77.026 1971818.5 105 + 77.0386 8643903 464 + 78.0464 1758809.9 94 + 79.054 2055252.2 110 + 83.0604 1781895.5 95 + 89.0263 939438.6 50 + 90.015 2547961 136 + 90.0338 10860221 583 + 92.0495 3725676.5 200 + 92.9945 1550028.5 83 + 95.0492 7963856.5 427 + 96.0445 1396929 74 + 100.0184 1387338.5 74 + 102.034 5159257.5 276 + 103.0416 2036467.1 109 + 104.0493 4207718 225 + 105.0448 3176417 170 + 107.0293 1487964 79 + 114.0341 4000697.5 214 + 115.0417 3128692.8 167 + 116.0371 3079051.2 165 + 118.0526 1792888.9 96 + 120.0056 2245085.2 120 + 120.0445 3012802 161 + 124.0184 4806865 258 + 129.0447 4951261 265 + 130.0404 7569512.5 406 + 142.0525 3059717.5 164 + 154.0399 1710274.8 91 + 160.9956 12594639 676 + 190.0345 1938717.6 104 + 191.0423 1964475.9 105 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007109.txt b/Eawag/MSBNK-Eawag-EQ10007109.txt new file mode 100644 index 00000000000..fa23dbef33d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007109.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ10007109 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-538 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.532 min +MS$FOCUSED_ION: BASE_PEAK 253.6277 +MS$FOCUSED_ION: PRECURSOR_M/Z 506.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0400-9200000000-6936273642557950df9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.9974 C2NO+ 1 53.9974 -1.17 + 56.0495 C3H6N+ 1 56.0495 0.35 + 58.0649 C3H8N+ 1 58.0651 -3.21 + 62.015 C5H2+ 2 62.0151 -1.29 + 63.0229 C5H3+ 2 63.0229 -0.35 + 64.0182 C4H2N+ 1 64.0182 0.18 + 65.0386 C5H5+ 2 65.0386 -0.38 + 67.0543 C5H7+ 2 67.0542 1.23 + 68.9945 CF3+ 1 68.9947 -1.94 + 75.0042 C3HF2+ 1 75.0041 1.49 + 75.0229 C6H3+ 2 75.0229 -0.12 + 76.0182 C5H2N+ 2 76.0182 0.68 + 76.0307 C6H4+ 2 76.0308 -1.07 + 77.0261 C5H3N+ 2 77.026 1.71 + 77.0386 C6H5+ 2 77.0386 0.19 + 78.0338 C5H4N+ 2 78.0338 -0.22 + 89.0262 C6H3N+ 2 89.026 2.02 + 90.0151 C3H2F2N+ 1 90.015 1.35 + 90.0338 C6H4N+ 2 90.0338 -0.42 + 92.0498 C6H6N+ 1 92.0495 3.88 + 92.9946 C3F3+ 1 92.9947 -1.04 + 95.0492 C6H7O+ 2 95.0491 0.82 + 96.0443 C5H6NO+ 2 96.0444 -0.81 + 100.0182 C7H2N+ 2 100.0182 0.4 + 102.0339 C7H4N+ 2 102.0338 0.65 + 103.042 C7H5N+ 2 103.0417 3.03 + 104.0492 C2H5FN4+ 2 104.0493 -0.34 + 107.0297 C7H4F+ 1 107.0292 4.65 + 114.0338 C8H4N+ 2 114.0338 -0.34 + 115.0416 C8H5N+ 2 115.0417 -0.39 + 116.0364 C7H4N2+ 2 116.0369 -4.49 + 120.0057 C4HF3N+ 1 120.0056 1.45 + 120.0445 C2H5FN4O+ 2 120.0442 2.25 + 124.0183 C4HFN4+ 2 124.018 2.51 + 129.0449 C3H4FN5+ 2 129.0445 2.79 + 130.04 C7H4N3+ 2 130.04 0.2 + 160.9955 C5F3N2O+ 1 160.9957 -1.22 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 53.9974 4228636 260 + 56.0495 3091026.5 190 + 58.0649 938245.8 57 + 62.015 4843419.5 298 + 63.0229 16206208 999 + 64.0182 4985689 307 + 65.0386 12545395 773 + 67.0543 3467617 213 + 68.9945 5506426 339 + 75.0042 3895457.8 240 + 75.0229 10111202 623 + 76.0182 4837227.5 298 + 76.0307 2646476.5 163 + 77.0261 1133146.6 69 + 77.0386 5917206 364 + 78.0338 2513581 154 + 89.0262 1679405 103 + 90.0151 2480186.8 152 + 90.0338 6434326 396 + 92.0498 1156009.4 71 + 92.9946 2019338.8 124 + 95.0492 5878267 362 + 96.0443 1937741.8 119 + 100.0182 1357108.9 83 + 102.0339 3288783 202 + 103.042 917237.2 56 + 104.0492 1617408.6 99 + 107.0297 1686767.1 103 + 114.0338 4389316.5 270 + 115.0416 2702048.8 166 + 116.0364 1387770.4 85 + 120.0057 1443497 88 + 120.0445 1731806.9 106 + 124.0183 2901852 178 + 129.0449 1416002.8 87 + 130.04 3661254.8 225 + 160.9955 5214497 321 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007151.txt b/Eawag/MSBNK-Eawag-EQ10007151.txt new file mode 100644 index 00000000000..0f67636553f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007151.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10007151 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.521 min +MS$FOCUSED_ION: BASE_PEAK 504.234 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0000090000-97680b2a55116ea57dec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0266 C3H4O- 1 56.0268 -2.57 + 126.0624 F3H9N2O2- 1 126.0622 1.57 + 504.2341 C24H29F3N7O2- 1 504.234 0.23 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 56.0266 7394594.5 49 + 126.0624 289249 1 + 504.2341 150210304 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007152.txt b/Eawag/MSBNK-Eawag-EQ10007152.txt new file mode 100644 index 00000000000..7dfe28713e4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007152.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10007152 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.521 min +MS$FOCUSED_ION: BASE_PEAK 504.234 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0001090000-38937296ee81dd6e99b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0266 C3H4O- 1 56.0268 -2.64 + 126.0616 F3H9N2O2- 2 126.0622 -4.78 + 393.1657 C18H20F3N6O- 4 393.1656 0.13 + 394.1687 C21H21FN5O2- 2 394.1685 0.47 + 428.1913 C22H24F2N5O2- 1 428.1904 2.2 + 504.2342 C24H29F3N7O2- 1 504.234 0.29 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 56.0266 5503807 49 + 126.0616 280831.8 2 + 393.1657 12618225 112 + 394.1687 710485.2 6 + 428.1913 1422250.4 12 + 504.2342 111888720 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007153.txt b/Eawag/MSBNK-Eawag-EQ10007153.txt new file mode 100644 index 00000000000..a98541ea4ff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007153.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10007153 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.521 min +MS$FOCUSED_ION: BASE_PEAK 504.234 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0009020000-ff3c5dde6df6df48199f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -0.71 + 88.0001 C3F2N- 1 88.0004 -3.82 + 90.0096 C4N3- 1 90.0098 -2.08 + 135.0561 C2H6FN5O- 2 135.0562 -0.86 + 160.0128 C10H2F2- 2 160.013 -1 + 179.0627 CH8F3N5O2- 3 179.0636 -4.74 + 218.1297 C7H15FN6O- 3 218.1297 0.13 + 243.1254 C13H15N4O- 5 243.1251 0.92 + 267.1265 C7H15F2N7O2- 3 267.1261 1.74 + 294.1364 C16H16N5O- 3 294.136 1.33 + 337.128 C16H16F3N4O- 7 337.1282 -0.37 + 393.1655 C18H20F3N6O- 4 393.1656 -0.41 + 394.1681 C21H21FN5O2- 3 394.1685 -0.93 + 428.1895 C22H24F2N5O2- 1 428.1904 -2 + 504.2342 C24H29F3N7O2- 1 504.234 0.29 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 55.0301 1607275 35 + 88.0001 538981.8 12 + 90.0096 360951.7 8 + 135.0561 185590.8 4 + 160.0128 191033.7 4 + 179.0627 696573.8 15 + 218.1297 480636.4 10 + 243.1254 2279865.8 51 + 267.1265 632046.1 14 + 294.1364 1455806.2 32 + 337.128 8246702.5 184 + 393.1655 44606880 999 + 394.1681 1961108 43 + 428.1895 1157478.6 25 + 504.2342 13133288 294 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007154.txt b/Eawag/MSBNK-Eawag-EQ10007154.txt new file mode 100644 index 00000000000..3e2a4ee5b93 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007154.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10007154 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.521 min +MS$FOCUSED_ION: BASE_PEAK 504.234 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000f-4059000000-7e6492158dc73c012813 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0302 C2H3N2- 1 55.0302 -0.02 + 58.03 C2H4NO- 1 58.0298 2.39 + 88.0004 C3F2N- 1 88.0004 -0.27 + 90.0097 C4N3- 1 90.0098 -0.64 + 95.0052 C4FN2- 1 95.0051 1.24 + 135.056 C2H6FN5O- 2 135.0562 -1.65 + 160.0129 C10H2F2- 2 160.013 -0.81 + 179.0627 CH8F3N5O2- 3 179.0636 -4.57 + 211.0629 C6H6FN7O- 5 211.0623 2.59 + 218.1291 C7H15FN6O- 4 218.1297 -2.46 + 232.1461 C13H18N3O- 5 232.1455 2.34 + 243.1251 C13H15N4O- 5 243.1251 -0.21 + 267.125 C7H15F2N7O2- 6 267.1261 -4.2 + 294.1365 C16H16N5O- 3 294.136 1.64 + 310.1177 C23H15F- 5 310.1163 4.54 + 312.127 C21H16N2O- 5 312.1268 0.55 + 337.1281 C16H16F3N4O- 7 337.1282 -0.28 + 353.1533 C23H19N3O- 6 353.1534 -0.17 + 385.1786 C24H24F3O- 5 385.1785 0.41 + 386.1817 C22H24F2N2O2- 2 386.1811 1.59 + 388.1774 C22H23F3N2O- 2 388.1768 1.67 + 393.1655 C18H20F3N6O- 4 393.1656 -0.41 + 394.1681 C21H21FN5O2- 3 394.1685 -1.08 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 55.0302 4110146.2 502 + 58.03 380121.7 46 + 88.0004 5371875.5 656 + 90.0097 1054354 128 + 95.0052 236318.3 28 + 135.056 170539.1 20 + 160.0129 471064.2 57 + 179.0627 462631.1 56 + 211.0629 159405.1 19 + 218.1291 729741.8 89 + 232.1461 968180.1 118 + 243.1251 8169414 999 + 267.125 1821942.6 222 + 294.1365 1400580.2 171 + 310.1177 407636.7 49 + 312.127 2997886.5 366 + 337.1281 6378544.5 780 + 353.1533 6255864 765 + 385.1786 869356.8 106 + 386.1817 129077.3 15 + 388.1774 160118.1 19 + 393.1655 5294781 647 + 394.1681 321028.1 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007155.txt b/Eawag/MSBNK-Eawag-EQ10007155.txt new file mode 100644 index 00000000000..9bd2defbf99 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007155.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10007155 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.521 min +MS$FOCUSED_ION: BASE_PEAK 504.234 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000f-9082000000-b6a7ac83c8a55f6a7677 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -1.26 + 58.0299 C2H4NO- 1 58.0298 1.73 + 65.9985 C3NO- 1 65.9985 -0.21 + 88.0004 C3F2N- 1 88.0004 -0.53 + 90.0096 C4N3- 1 90.0098 -1.74 + 95.0051 C4FN2- 1 95.0051 0.36 + 130.0286 C6H2N4- 2 130.0285 0.44 + 160.0129 C10H2F2- 2 160.013 -0.91 + 232.1459 C13H18N3O- 5 232.1455 1.55 + 243.1251 C13H15N4O- 5 243.1251 -0.08 + 267.125 C7H15F2N7O2- 6 267.1261 -4.09 + 294.1365 C16H16N5O- 3 294.136 1.43 + 312.1273 C21H16N2O- 4 312.1268 1.72 + 337.1276 C16H16F3N4O- 5 337.1282 -1.81 + 353.1533 C23H19N3O- 6 353.1534 -0.17 + 385.1784 C24H24F3O- 5 385.1785 -0.06 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 55.0301 3883499.5 513 + 58.0299 412546.2 54 + 65.9985 152970.7 20 + 88.0004 5903931.5 780 + 90.0096 2075421.4 274 + 95.0051 220385.8 29 + 130.0286 580351.1 76 + 160.0129 484540.6 64 + 232.1459 1139983.4 150 + 243.1251 7558343.5 999 + 267.125 2954569.5 390 + 294.1365 590880.9 78 + 312.1273 855520.2 113 + 337.1276 662650.8 87 + 353.1533 756735.5 100 + 385.1784 769860.8 101 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007156.txt b/Eawag/MSBNK-Eawag-EQ10007156.txt new file mode 100644 index 00000000000..60b106fe62a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007156.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10007156 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.521 min +MS$FOCUSED_ION: BASE_PEAK 504.234 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05n0-9120000000-cfb361b237101b10185a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -0.92 + 58.03 C2H4NO- 1 58.0298 2.98 + 64.0067 C3N2- 1 64.0067 0.8 + 65.0146 C3HN2- 1 65.0145 1.53 + 66.0099 C2N3- 1 66.0098 1.6 + 88.0004 C3F2N- 1 88.0004 -0.53 + 90.0097 C4N3- 1 90.0098 -0.47 + 95.0051 C4FN2- 1 95.0051 0.12 + 116.0381 C7H4N2- 2 116.038 1.05 + 121.008 C5FN3- 2 121.0082 -1.42 + 130.0285 C6H2N4- 2 130.0285 0.21 + 130.0539 C8H6N2- 2 130.0536 1.92 + 160.0137 C10H2F2- 3 160.013 4.62 + 172.0521 C9H6N3O- 4 172.0516 2.63 + 232.146 C13H18N3O- 5 232.1455 1.81 + 267.1249 C7H15F2N7O2- 5 267.1261 -4.54 + 294.1349 C16H16N5O- 2 294.136 -3.96 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 55.0301 3719354.2 763 + 58.03 256212.8 52 + 64.0067 250274.7 51 + 65.0146 286630.4 58 + 66.0099 225983 46 + 88.0004 4869155.5 999 + 90.0097 2388791.2 490 + 95.0051 194165 39 + 116.0381 644390.3 132 + 121.008 169754.8 34 + 130.0285 401032.5 82 + 130.0539 217551.1 44 + 160.0137 242360 49 + 172.0521 278807.2 57 + 232.146 603936.1 123 + 267.1249 2117357.8 434 + 294.1349 170360.4 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007157.txt b/Eawag/MSBNK-Eawag-EQ10007157.txt new file mode 100644 index 00000000000..ab70f7972a4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007157.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10007157 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.521 min +MS$FOCUSED_ION: BASE_PEAK 504.234 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0673-9300000000-198c86186deee1cb2d2c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0302 C2H3N2- 1 55.0302 -0.29 + 64.0068 C3N2- 1 64.0067 0.91 + 65.0146 C3HN2- 1 65.0145 1.3 + 65.9987 C3NO- 1 65.9985 2.91 + 66.0099 C2N3- 1 66.0098 1.25 + 76.0067 C4N2- 1 76.0067 0.59 + 88.0003 C3F2N- 1 88.0004 -1.05 + 90.0098 C4N3- 1 90.0098 0.04 + 95.0053 C4FN2- 1 95.0051 2.21 + 116.0381 C7H4N2- 2 116.038 0.65 + 130.0539 C8H6N2- 3 130.0536 2.28 + 140.0383 C9H4N2- 3 140.038 2.3 + 172.0516 C9H6N3O- 2 172.0516 0.06 + 267.1258 C7H15F2N7O2- 5 267.1261 -1 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 55.0302 2330391 999 + 64.0068 535763.3 229 + 65.0146 633931.1 271 + 65.9987 116005.9 49 + 66.0099 303123.7 129 + 76.0067 196046.5 84 + 88.0003 2303664 987 + 90.0098 2272165 974 + 95.0053 167105.4 71 + 116.0381 1954760.8 837 + 130.0539 452730 194 + 140.0383 441594.6 189 + 172.0516 324298.2 139 + 267.1258 167800.1 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007158.txt b/Eawag/MSBNK-Eawag-EQ10007158.txt new file mode 100644 index 00000000000..70e7b11937b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007158.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10007158 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.521 min +MS$FOCUSED_ION: BASE_PEAK 504.234 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9300000000-c368a25fa433ae63fd0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -0.85 + 64.0065 C3N2- 1 64.0067 -2.54 + 65.0145 C3HN2- 1 65.0145 -0.81 + 65.9988 C3NO- 1 65.9985 4.53 + 66.0099 C2N3- 1 66.0098 1.48 + 88.0005 C3F2N- 1 88.0004 0.34 + 90.0098 C4N3- 1 90.0098 -0.21 + 116.0379 C7H4N2- 2 116.038 -0.73 + 140.0381 C9H4N2- 2 140.038 0.77 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0301 1422424 750 + 64.0065 820400.4 432 + 65.0145 511090.4 269 + 65.9988 232246.3 122 + 66.0099 468764.5 247 + 88.0005 809402.2 427 + 90.0098 1893585.5 999 + 116.0379 1664010.4 877 + 140.0381 448338.1 236 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007159.txt b/Eawag/MSBNK-Eawag-EQ10007159.txt new file mode 100644 index 00000000000..3b1fdf422db --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007159.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10007159 +RECORD_TITLE: BI-1282; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100071 +CH$NAME: BI-1282 +CH$NAME: cis-(1S,2R)-2-[[2-[N-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F3N7O2 +CH$EXACT_MASS: 505.24130786 +CH$SMILES: CN(C1=CC=C(C=C1)C(=O)N1CCN(C)CC1)C1=NC(N[C@@H]2CCC[C@@H]2C(N)=O)=C(C=N1)C(F)(F)F +CH$IUPAC: InChI=1S/C24H30F3N7O2/c1-32-10-12-34(13-11-32)22(36)15-6-8-16(9-7-15)33(2)23-29-14-18(24(25,26)27)21(31-23)30-19-5-3-4-17(19)20(28)35/h6-9,14,17,19H,3-5,10-13H2,1-2H3,(H2,28,35)(H,29,30,31)/t17-,19+/m0/s1 +CH$LINK: PUBCHEM CID:162570160 +CH$LINK: INCHIKEY YFUATSZPGPEBEX-PKOBYXMFSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-536 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.521 min +MS$FOCUSED_ION: BASE_PEAK 504.234 +MS$FOCUSED_ION: PRECURSOR_M/Z 504.234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0296-9000000000-01aa9815ac7d32971b42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0302 C2H3N2- 1 55.0302 0.4 + 64.0067 C3N2- 1 64.0067 0.2 + 65.0146 C3HN2- 1 65.0145 0.71 + 66.0099 C2N3- 1 66.0098 1.94 + 88.0004 C3F2N- 1 88.0004 0.08 + 90.0097 C4N3- 1 90.0098 -0.81 + 115.0295 C2H2FN5- 1 115.03 -4.37 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 55.0302 595221 484 + 64.0067 710721.2 578 + 65.0146 495498.1 403 + 66.0099 550122.6 447 + 88.0004 257882.4 209 + 90.0097 1226838 999 + 115.0295 170442.9 138 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007201.txt b/Eawag/MSBNK-Eawag-EQ10007201.txt new file mode 100644 index 00000000000..43fa916a397 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007201.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10007201 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-585 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.654 min +MS$FOCUSED_ION: BASE_PEAK 552.1865 +MS$FOCUSED_ION: PRECURSOR_M/Z 552.1865 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000900000-b8b88048b9023630429a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0545 C5H7+ 1 67.0542 4.3 + 85.0648 C5H9O+ 2 85.0648 0.06 + 113.0599 C6H9O2+ 2 113.0597 1.61 + 422.1238 C24H17F3N2O2+ 5 422.1237 0.3 + 440.1343 C24H19F3N2O3+ 6 440.1342 0.24 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 67.0545 230546.2 3 + 85.0648 3098803.5 44 + 113.0599 1381019.1 19 + 422.1238 69942768 999 + 440.1343 17053728 243 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007202.txt b/Eawag/MSBNK-Eawag-EQ10007202.txt new file mode 100644 index 00000000000..cdc52d9bb6c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007202.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10007202 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-585 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.654 min +MS$FOCUSED_ION: BASE_PEAK 552.1865 +MS$FOCUSED_ION: PRECURSOR_M/Z 552.1865 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fk9-2001900000-dccccb70cc9ea546b2f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 2 67.0542 -0.14 + 85.0648 C5H9O+ 2 85.0648 0.06 + 113.0599 C6H9O2+ 2 113.0597 1.34 + 353.091 C17H13F4N2O2+ 6 353.0908 0.75 + 371.1014 C17H15F4N2O3+ 6 371.1013 0.1 + 372.105 C12H16F4N4O5+ 7 372.1051 -0.28 + 402.1175 C24H16F2N2O2+ 5 402.1174 0.04 + 404.1135 C24H15F3N2O+ 8 404.1131 0.96 + 420.1272 C21H19F3N2O4+ 6 420.1291 -4.54 + 422.1238 C24H17F3N2O2+ 5 422.1237 0.3 + 440.1344 C24H19F3N2O3+ 6 440.1342 0.45 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 67.0542 4700128.5 129 + 85.0648 18416910 508 + 113.0599 1422999.6 39 + 353.091 6341663 175 + 371.1014 8957486 247 + 372.105 396793.3 10 + 402.1175 26639130 735 + 404.1135 2593968.5 71 + 420.1272 590010.8 16 + 422.1238 36178300 999 + 440.1344 9301801 256 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007203.txt b/Eawag/MSBNK-Eawag-EQ10007203.txt new file mode 100644 index 00000000000..f3df021ef15 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007203.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10007203 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-585 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.654 min +MS$FOCUSED_ION: BASE_PEAK 552.1865 +MS$FOCUSED_ION: PRECURSOR_M/Z 552.1865 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-8007900000-8416fd8f8effdcff1a56 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 2 67.0542 0.21 + 85.0648 C5H9O+ 2 85.0648 0.15 + 285.0648 C16H8F3N2+ 5 285.0634 4.82 + 305.0895 C16H11N5O2+ 8 305.0907 -4.06 + 311.0422 C12H5F4N5O+ 6 311.0425 -1.01 + 335.0803 C17H11F4N2O+ 8 335.0802 0.2 + 336.091 C8H14F4N5O5+ 6 336.0926 -4.69 + 353.0911 C17H13F4N2O2+ 6 353.0908 0.93 + 371.1018 C17H15F4N2O3+ 7 371.1013 1.17 + 372.1052 C12H16F4N4O5+ 7 372.1051 0.13 + 384.107 C16H14F4N5O2+ 7 384.1078 -2.13 + 402.1175 C24H16F2N2O2+ 5 402.1174 0.2 + 404.1131 C24H15F3N2O+ 7 404.1131 -0.1 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 67.0542 8219471.5 429 + 85.0648 12654761 661 + 285.0648 528061.3 27 + 305.0895 712501.6 37 + 311.0422 280020 14 + 335.0803 603204.2 31 + 336.091 188683 9 + 353.0911 6027733.5 315 + 371.1018 4970919 259 + 372.1052 338335.8 17 + 384.107 4052700.2 211 + 402.1175 19103774 999 + 404.1131 2459300 128 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007204.txt b/Eawag/MSBNK-Eawag-EQ10007204.txt new file mode 100644 index 00000000000..3190def5573 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007204.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10007204 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-585 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.654 min +MS$FOCUSED_ION: BASE_PEAK 552.1865 +MS$FOCUSED_ION: PRECURSOR_M/Z 552.1865 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014r-9125200000-e7f31eb6865dedc48324 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 2 65.0386 1.26 + 67.0543 C5H7+ 2 67.0542 0.43 + 85.0648 C5H9O+ 2 85.0648 0.51 + 111.0478 C6H6FN+ 2 111.0479 -0.38 + 121.0259 C5H4F3+ 2 121.026 -0.65 + 149.0638 C9H8FN+ 4 149.0635 1.92 + 150.0717 C9H9FN+ 4 150.0714 2.13 + 161.0639 C5H7F2N4+ 4 161.0633 3.84 + 163.0435 CH6F3N4O2+ 3 163.0437 -1.36 + 164.0507 C9H7FNO+ 2 164.0506 0.69 + 264.0625 C9H8F4N4O+ 6 264.0629 -1.59 + 265.0572 C16H7F2N2+ 6 265.0572 0.09 + 268.0379 C16H4N4O+ 6 268.038 -0.27 + 285.0623 C16H8F3N2+ 6 285.0634 -3.74 + 287.0781 C10H12FN4O5+ 6 287.0786 -1.85 + 305.0907 C16H11N5O2+ 6 305.0907 0.04 + 315.0736 C12H9F4N5O+ 8 315.0738 -0.66 + 316.0828 C17H10N5O2+ 6 316.0829 -0.18 + 332.0761 C12H10F4N5O2+ 5 332.0765 -1.29 + 334.093 C17H13F3N2O2+ 5 334.0924 1.89 + 335.0806 C17H11F4N2O+ 5 335.0802 1.11 + 371.1014 C17H15F4N2O3+ 6 371.1013 0.26 + 384.1077 C16H14F4N5O2+ 6 384.1078 -0.3 + 402.117 C19H15F3N5O2+ 5 402.1172 -0.6 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 65.0387 412166.5 48 + 67.0543 8506147 999 + 85.0648 6081001.5 714 + 111.0478 136256 16 + 121.0259 238432.2 28 + 149.0638 294395.8 34 + 150.0717 275419.3 32 + 161.0639 497218.1 58 + 163.0435 289810.9 34 + 164.0507 668167.1 78 + 264.0625 459001.6 53 + 265.0572 893452.1 104 + 268.0379 253524.9 29 + 285.0623 1503199.2 176 + 287.0781 252686.3 29 + 305.0907 710776 83 + 315.0736 231516.2 27 + 316.0828 1864992.4 219 + 332.0761 1054426 123 + 334.093 977782.8 114 + 335.0806 343305.1 40 + 371.1014 266283 31 + 384.1077 2915001 342 + 402.117 3395932.8 398 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007205.txt b/Eawag/MSBNK-Eawag-EQ10007205.txt new file mode 100644 index 00000000000..957e5c61a24 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007205.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10007205 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-585 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.654 min +MS$FOCUSED_ION: BASE_PEAK 552.1865 +MS$FOCUSED_ION: PRECURSOR_M/Z 552.1865 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9402000000-b9043045097f9aeb1bdd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 2 65.0386 0.44 + 67.0542 C5H7+ 2 67.0542 -0.25 + 85.0648 C5H9O+ 2 85.0648 0.15 + 101.0197 C5H3F2+ 2 101.0197 -0.6 + 103.0542 C8H7+ 2 103.0542 0.05 + 108.0246 C6H3FN+ 2 108.0244 1.68 + 111.0481 C6H6FN+ 2 111.0479 2.36 + 118.0648 C3H7FN4+ 2 118.0649 -1.04 + 121.0259 C5H4F3+ 2 121.026 -0.15 + 130.0654 C9H8N+ 2 130.0651 2.15 + 135.048 C8H6FN+ 2 135.0479 0.7 + 136.0556 C8H7FN+ 2 136.0557 -0.64 + 149.064 C9H8FN+ 4 149.0635 3.25 + 160.0561 C10H7FN+ 4 160.0557 2.7 + 163.0434 CH6F3N4O2+ 4 163.0437 -2.01 + 164.0508 C9H7FNO+ 3 164.0506 1.25 + 219.0919 C15H11N2+ 6 219.0917 0.83 + 285.0644 C16H8F3N2+ 6 285.0634 3.54 + 287.0778 C10H12FN4O5+ 6 287.0786 -2.81 + 315.0736 C12H9F4N5O+ 8 315.0738 -0.47 + 316.0822 C17H10N5O2+ 5 316.0829 -2.21 + 332.0757 C12H10F4N5O2+ 7 332.0765 -2.58 + 334.0932 C17H13F3N2O2+ 6 334.0924 2.44 + 384.1065 C16H14F4N5O2+ 7 384.1078 -3.32 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 65.0386 513367.8 56 + 67.0542 9027839 999 + 85.0648 2521146.2 278 + 101.0197 350142.7 38 + 103.0542 254492.7 28 + 108.0246 204687.9 22 + 111.0481 359855.6 39 + 118.0648 157027 17 + 121.0259 724414.9 80 + 130.0654 174531.7 19 + 135.048 573086.5 63 + 136.0556 244230.8 27 + 149.064 354882 39 + 160.0561 311501.1 34 + 163.0434 779736.6 86 + 164.0508 1190868.1 131 + 219.0919 396756.4 43 + 285.0644 379227.9 41 + 287.0778 340450.2 37 + 315.0736 231032.9 25 + 316.0822 1231934.1 136 + 332.0757 988916.5 109 + 334.0932 429246.5 47 + 384.1065 358719.9 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007206.txt b/Eawag/MSBNK-Eawag-EQ10007206.txt new file mode 100644 index 00000000000..d86b16db131 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007206.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10007206 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-585 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.654 min +MS$FOCUSED_ION: BASE_PEAK 552.1865 +MS$FOCUSED_ION: PRECURSOR_M/Z 552.1865 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9600000000-1d74b057011d16ded010 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 2 65.0386 0.09 + 67.0542 C5H7+ 2 67.0542 0.09 + 85.0649 C5H9O+ 2 85.0648 1.14 + 101.0197 C5H3F2+ 2 101.0197 -0.68 + 103.0545 C8H7+ 2 103.0542 2.71 + 108.0245 C6H3FN+ 2 108.0244 0.55 + 109.045 C7H6F+ 2 109.0448 1.58 + 111.048 C6H6FN+ 2 111.0479 1.13 + 121.0259 C5H4F3+ 2 121.026 -0.78 + 130.0653 C9H8N+ 3 130.0651 1.33 + 133.045 C9H6F+ 2 133.0448 1.36 + 135.0481 C8H6FN+ 2 135.0479 1.38 + 148.056 C9H7FN+ 4 148.0557 2.33 + 160.0562 C10H7FN+ 4 160.0557 2.89 + 161.0632 C5H7F2N4+ 3 161.0633 -0.9 + 172.0559 C11H7FN+ 4 172.0557 0.99 + 187.0663 C6H7F2N5+ 3 187.0664 -0.34 + 219.0916 C15H11N2+ 5 219.0917 -0.43 + 268.0377 C16H4N4O+ 6 268.038 -0.96 + 316.0825 C17H10N5O2+ 5 316.0829 -1.24 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 65.0386 706343.8 105 + 67.0542 6666869 999 + 85.0649 809497.3 121 + 101.0197 654723.9 98 + 103.0545 222446 33 + 108.0245 264157.7 39 + 109.045 237712.5 35 + 111.048 293058.7 43 + 121.0259 543754.5 81 + 130.0653 162725.3 24 + 133.045 339766.3 50 + 135.0481 879718.1 131 + 148.056 381158.3 57 + 160.0562 268966.6 40 + 161.0632 999513.1 149 + 172.0559 224695.2 33 + 187.0663 180375.2 27 + 219.0916 632232.7 94 + 268.0377 168702.4 25 + 316.0825 530805.1 79 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007207.txt b/Eawag/MSBNK-Eawag-EQ10007207.txt new file mode 100644 index 00000000000..4af41f70021 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007207.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10007207 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-585 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.654 min +MS$FOCUSED_ION: BASE_PEAK 552.1865 +MS$FOCUSED_ION: PRECURSOR_M/Z 552.1865 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-7900000000-65cdb23023e3f622805e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 2 65.0386 1.85 + 67.0542 C5H7+ 2 67.0542 -0.14 + 75.0043 C3HF2+ 1 75.0041 2.41 + 77.0386 C6H5+ 2 77.0386 0.58 + 81.0136 C5H2F+ 2 81.0135 0.9 + 83.0293 F2H3N3+ 2 83.029 4.74 + 89.0385 C7H5+ 2 89.0386 -0.5 + 101.0198 C5H3F2+ 2 101.0197 0.3 + 107.0293 C7H4F+ 2 107.0292 1.66 + 108.0246 C6H3FN+ 2 108.0244 1.89 + 108.0369 C2H4F2N3+ 2 108.0368 0.68 + 109.0449 C7H6F+ 2 109.0448 0.74 + 111.0479 C6H6FN+ 2 111.0479 -0.25 + 123.035 C6H4FN2+ 2 123.0353 -2.36 + 130.0656 C9H8N+ 3 130.0651 3.33 + 133.0448 C9H6F+ 2 133.0448 0.09 + 135.0479 C8H6FN+ 2 135.0479 0.47 + 136.0559 C8H7FN+ 2 136.0557 1.49 + 146.0405 CH5F3N4O+ 4 146.041 -3.19 + 148.0562 C9H7FN+ 4 148.0557 3.26 + 160.0559 C10H7FN+ 4 160.0557 1.27 + 161.0639 C5H7F2N4+ 4 161.0633 3.84 + 164.051 C9H7FNO+ 4 164.0506 2.46 + 219.0925 C7H11F2N5O+ 4 219.0926 -0.41 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 65.0387 867895.9 253 + 67.0542 3415770.8 999 + 75.0043 366405.1 107 + 77.0386 173047.8 50 + 81.0136 294951.4 86 + 83.0293 336150.7 98 + 89.0385 162154 47 + 101.0198 510942.7 149 + 107.0293 345312.7 100 + 108.0246 422222.1 123 + 108.0369 614737.2 179 + 109.0449 499278.6 146 + 111.0479 319478 93 + 123.035 180509.6 52 + 130.0656 211505.1 61 + 133.0448 728661.5 213 + 135.0479 864569.1 252 + 136.0559 275347.1 80 + 146.0405 238323.5 69 + 148.0562 437438.1 127 + 160.0559 478564.8 139 + 161.0639 423258 123 + 164.051 379437 110 + 219.0925 262678.4 76 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007208.txt b/Eawag/MSBNK-Eawag-EQ10007208.txt new file mode 100644 index 00000000000..30729ac3477 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007208.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10007208 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-585 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.654 min +MS$FOCUSED_ION: BASE_PEAK 552.1865 +MS$FOCUSED_ION: PRECURSOR_M/Z 552.1865 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-069r-9400000000-a9817978a605555ce8c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0231 C5H3+ 1 63.0229 2.01 + 65.0387 C5H5+ 2 65.0386 1.26 + 67.0541 C5H7+ 2 67.0542 -1.62 + 68.9948 CF3+ 1 68.9947 1.49 + 75.0041 C3HF2+ 1 75.0041 0.78 + 75.0229 C6H3+ 2 75.0229 -0.83 + 77.0387 C6H5+ 2 77.0386 1.38 + 81.0134 C5H2F+ 2 81.0135 -1.08 + 82.0214 C5H3F+ 2 82.0213 0.56 + 83.0292 F2H3N3+ 2 83.029 3.37 + 89.0385 C7H5+ 2 89.0386 -0.67 + 94.0212 C6H3F+ 2 94.0213 -1.81 + 95.0492 C6H7O+ 2 95.0491 0.18 + 101.02 C5H3F2+ 2 101.0197 2.64 + 107.0293 C7H4F+ 2 107.0292 1.16 + 108.0368 C2H4F2N3+ 2 108.0368 0.33 + 115.0543 C4H6FN3+ 2 115.054 2.45 + 123.0349 C6H4FN2+ 2 123.0353 -3.17 + 140.0497 C10H6N+ 4 140.0495 1.76 + 146.0406 CH5F3N4O+ 4 146.041 -2.98 + 158.0396 CH9F3O5+ 3 158.0397 -0.5 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 63.0231 473102.2 425 + 65.0387 644098.1 578 + 67.0541 1111900.4 999 + 68.9948 157926.2 141 + 75.0041 425348.4 382 + 75.0229 680722.3 611 + 77.0387 282599.1 253 + 81.0134 515936.8 463 + 82.0214 237512.4 213 + 83.0292 597979.7 537 + 89.0385 231231.5 207 + 94.0212 185780.5 166 + 95.0492 262431.2 235 + 101.02 376787.4 338 + 107.0293 788292.8 708 + 108.0368 588616.2 528 + 115.0543 204251.7 183 + 123.0349 168272.9 151 + 140.0497 366893.7 329 + 146.0406 163861.5 147 + 158.0396 185422.5 166 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007209.txt b/Eawag/MSBNK-Eawag-EQ10007209.txt new file mode 100644 index 00000000000..ce4dbae895c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007209.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10007209 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-585 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.654 min +MS$FOCUSED_ION: BASE_PEAK 552.1865 +MS$FOCUSED_ION: PRECURSOR_M/Z 552.1865 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0059-9100000000-c14f84cf0d283805f9a2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 2 63.0229 -0.23 + 65.0387 C5H5+ 2 65.0386 1.26 + 67.0544 C5H7+ 1 67.0542 2.03 + 68.9948 CF3+ 1 68.9947 1.49 + 75.0041 C3HF2+ 1 75.0041 -0.13 + 75.023 C6H3+ 2 75.0229 1 + 77.0389 C6H5+ 1 77.0386 4.25 + 81.0138 C5H2F+ 1 81.0135 3.25 + 82.0217 C5H3F+ 1 82.0213 4 + 83.0292 F2H3N3+ 2 83.029 3.37 + 88.018 CHFN4+ 2 88.018 0.46 + 89.0388 C7H5+ 2 89.0386 2.07 + 95.0492 C6H7O+ 2 95.0491 0.1 + 100.018 C2HFN4+ 2 100.018 -0.12 + 109.045 C7H6F+ 2 109.0448 1.86 + 115.0541 C4H6FN3+ 2 115.054 0.86 + 133.0448 C9H6F+ 2 133.0448 0.21 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 63.0229 738189.5 616 + 65.0387 499117.8 416 + 67.0544 260143.2 217 + 68.9948 138529.3 115 + 75.0041 444702.7 371 + 75.023 1195767.6 999 + 77.0389 208650.5 174 + 81.0138 689146.9 575 + 82.0217 197022.6 164 + 83.0292 425865.9 355 + 88.018 224591.8 187 + 89.0388 339470.1 283 + 95.0492 154393.5 128 + 100.018 281661.9 235 + 109.045 198968.6 166 + 115.0541 134676.2 112 + 133.0448 374082.1 312 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007251.txt b/Eawag/MSBNK-Eawag-EQ10007251.txt new file mode 100644 index 00000000000..6bb85d26af5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007251.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10007251 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-583 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.665 min +MS$FOCUSED_ION: BASE_PEAK 550.1717 +MS$FOCUSED_ION: PRECURSOR_M/Z 550.1719 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000090000-2b854d7f54dd0dd9d776 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 395.1327 C21H17F2N4O2- 4 395.1325 0.6 + 506.1821 C24H24F4N5O3- 1 506.1821 0.08 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 395.1327 1068330 15 + 506.1821 69213912 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007252.txt b/Eawag/MSBNK-Eawag-EQ10007252.txt new file mode 100644 index 00000000000..fe3dc484329 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007252.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10007252 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-583 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.665 min +MS$FOCUSED_ION: BASE_PEAK 550.1717 +MS$FOCUSED_ION: PRECURSOR_M/Z 550.1719 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-2012090000-e2ddf8a579d774d78d5b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0099 C2N3- 1 66.0098 1.48 + 68.0254 C2H2N3- 1 68.0254 -0.47 + 68.9959 CF3- 1 68.9958 1.42 + 166.0673 C9H9FNO- 2 166.0674 -0.43 + 167.0749 C4H9F2N4O- 2 167.075 -0.39 + 227.0555 C9H6F3N4- 6 227.055 2.15 + 243.0497 C9H6F3N4O- 5 243.0499 -0.81 + 325.0972 C16H13F4N2O- 6 325.0969 0.81 + 352.0832 C23H10F2N2- 6 352.0818 4.02 + 354.1161 C23H15FN2O- 7 354.1174 -3.55 + 395.132 C21H17F2N4O2- 6 395.1325 -1.33 + 506.1822 C24H24F4N5O3- 1 506.1821 0.2 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 66.0099 402111.2 11 + 68.0254 9996901 294 + 68.9959 445945.8 13 + 166.0673 1251101.9 36 + 167.0749 490445.9 14 + 227.0555 425717.2 12 + 243.0497 6556534.5 193 + 325.0972 2313102 68 + 352.0832 3772038.8 111 + 354.1161 874381.6 25 + 395.132 1288307.1 37 + 506.1822 33890900 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007253.txt b/Eawag/MSBNK-Eawag-EQ10007253.txt new file mode 100644 index 00000000000..23706dd1c6a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007253.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10007253 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-583 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.665 min +MS$FOCUSED_ION: BASE_PEAK 550.1717 +MS$FOCUSED_ION: PRECURSOR_M/Z 550.1719 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9120000000-d598ffa5ef25c98915bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 -0.59 + 68.9958 CF3- 1 68.9958 0.2 + 83.0502 C5H7O- 2 83.0502 -0.02 + 152.0517 C8H7FNO- 2 152.0517 -0.18 + 165.0596 C9H8FNO- 2 165.0595 0.66 + 166.0673 C9H9FNO- 2 166.0674 -0.24 + 167.075 C4H9F2N4O- 2 167.075 0.34 + 175.0249 C2H3F4N4O- 2 175.0248 0.38 + 194.0614 C5H8F2N4O2- 4 194.0621 -3.42 + 227.055 C9H6F3N4- 4 227.055 -0.07 + 243.0498 C9H6F3N4O- 4 243.0499 -0.38 + 264.104 C9H14F2N4O3- 5 264.1039 0.05 + 325.0975 C16H13F4N2O- 4 325.0969 1.65 + 352.0833 C23H10F2N2- 6 352.0818 4.28 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 68.0254 40296488 999 + 68.9958 464077.5 11 + 83.0502 212139.8 5 + 152.0517 702823.2 17 + 165.0596 1081167.9 26 + 166.0673 1655547.5 41 + 167.075 1923358.5 47 + 175.0249 169931.4 4 + 194.0614 559285 13 + 227.055 1591611.4 39 + 243.0498 7819960 193 + 264.104 4027777 99 + 325.0975 1060954.8 26 + 352.0833 2565440.8 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007254.txt b/Eawag/MSBNK-Eawag-EQ10007254.txt new file mode 100644 index 00000000000..13d25b01a19 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007254.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10007254 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-583 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.665 min +MS$FOCUSED_ION: BASE_PEAK 550.1717 +MS$FOCUSED_ION: PRECURSOR_M/Z 550.1719 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9110000000-f7aab5e7215c35c00b55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 -0.7 + 68.9957 CF3- 1 68.9958 -0.79 + 125.0283 C6H4FNO- 2 125.0282 0.5 + 129.0555 CH8FN3O3- 2 129.0555 -0.25 + 152.0516 C8H7FNO- 2 152.0517 -0.59 + 165.0596 C9H8FNO- 2 165.0595 0.38 + 166.0668 C4H8F2N4O- 4 166.0672 -2.44 + 167.0748 C4H9F2N4O- 3 167.075 -1.03 + 175.0248 C2H3F4N4O- 3 175.0248 -0.4 + 179.0388 C9H6FNO2- 2 179.0388 0.05 + 187.0118 C2HF4N5O- 5 187.0123 -2.32 + 191.0379 C5H5F2N4O2- 4 191.0386 -3.69 + 194.0612 C5H8F2N4O2- 3 194.0621 -4.29 + 235.0656 C4H10F3N4O4- 4 235.066 -1.55 + 243.0497 C9H6F3N4O- 5 243.0499 -0.75 + 264.1038 C9H14F2N4O3- 5 264.1039 -0.53 + 283.0518 C18H7N2O2- 4 283.0513 1.6 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 68.0254 45859696 999 + 68.9957 335696.7 7 + 125.0283 321901.8 7 + 129.0555 276849.2 6 + 152.0516 2410530.8 52 + 165.0596 366617.5 7 + 166.0668 581191.6 12 + 167.0748 831285.9 18 + 175.0248 330908.8 7 + 179.0388 3516652.2 76 + 187.0118 163698.1 3 + 191.0379 228161.4 4 + 194.0612 532561.1 11 + 235.0656 202167.7 4 + 243.0497 934709.1 20 + 264.1038 3831450 83 + 283.0518 193187.3 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007255.txt b/Eawag/MSBNK-Eawag-EQ10007255.txt new file mode 100644 index 00000000000..4d9dc5992f4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007255.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10007255 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-583 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.665 min +MS$FOCUSED_ION: BASE_PEAK 550.1717 +MS$FOCUSED_ION: PRECURSOR_M/Z 550.1719 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9200000000-2f0fe54d95ff4ee08ae6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 -0.47 + 68.9957 CF3- 1 68.9958 -1.34 + 129.0555 CH8FN3O3- 2 129.0555 -0.13 + 152.0517 C8H7FNO- 2 152.0517 -0.38 + 164.0154 C8H3FNO2- 2 164.0153 0.22 + 178.0312 C9H5FNO2- 4 178.031 1.5 + 179.0387 C9H6FNO2- 2 179.0388 -0.38 + 187.0121 C2HF4N5O- 3 187.0123 -1.1 + 191.038 C5H5F2N4O2- 4 191.0386 -3.05 + 194.0622 C5H8F2N4O2- 2 194.0621 0.74 + 241.0429 C13H6FN2O2- 4 241.0419 4.37 + 264.1035 C9H14F2N4O3- 4 264.1039 -1.68 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 68.0254 50345556 999 + 68.9957 346262.2 6 + 129.0555 266367.2 5 + 152.0517 3551247 70 + 164.0154 1847566.5 36 + 178.0312 316368.1 6 + 179.0387 5312262 105 + 187.0121 319231.7 6 + 191.038 291216.5 5 + 194.0622 330156.4 6 + 241.0429 171532.7 3 + 264.1035 1024888.9 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007256.txt b/Eawag/MSBNK-Eawag-EQ10007256.txt new file mode 100644 index 00000000000..45e399b565a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007256.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10007256 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-583 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.665 min +MS$FOCUSED_ION: BASE_PEAK 550.1717 +MS$FOCUSED_ION: PRECURSOR_M/Z 550.1719 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-a989b698c08d89e9cd7e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 -0.47 + 68.9956 CF3- 1 68.9958 -2.89 + 136.0204 C7H3FNO- 2 136.0204 -0.05 + 150.0361 C8H5FNO- 2 150.0361 0.17 + 178.0311 C9H5FNO2- 3 178.031 0.47 + 179.0387 C9H6FNO2- 2 179.0388 -0.46 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 68.0254 42534744 999 + 68.9956 134501.9 3 + 136.0204 460643.3 10 + 150.0361 285223.9 6 + 178.0311 422396.9 9 + 179.0387 2390430.8 56 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007257.txt b/Eawag/MSBNK-Eawag-EQ10007257.txt new file mode 100644 index 00000000000..25133bb2e99 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007257.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10007257 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-583 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.665 min +MS$FOCUSED_ION: BASE_PEAK 550.1717 +MS$FOCUSED_ION: PRECURSOR_M/Z 550.1719 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-f8ff244f153f26c272a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 -0.7 + 118.0299 C7H4NO- 2 118.0298 0.31 + 125.0282 C6H4FNO- 2 125.0282 -0.6 + 150.036 C8H5FNO- 2 150.0361 -0.33 + 164.0153 C8H3FNO2- 2 164.0153 -0.34 + 190.0311 C5H4F2N4O2- 3 190.0308 1.81 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 68.0254 35986276 999 + 118.0299 175177.7 4 + 125.0282 756845 21 + 150.036 143507.5 3 + 164.0153 3858232 107 + 190.0311 196096.1 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007258.txt b/Eawag/MSBNK-Eawag-EQ10007258.txt new file mode 100644 index 00000000000..ecb394b3a94 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007258.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10007258 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-583 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.665 min +MS$FOCUSED_ION: BASE_PEAK 550.1717 +MS$FOCUSED_ION: PRECURSOR_M/Z 550.1719 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-647f2984e04a55923f4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0032 C4HO- 1 65.0033 -0.89 + 65.9984 C3NO- 1 65.9985 -2.17 + 68.0254 C2H2N3- 1 68.0254 -0.81 + 74.0034 C5N- 1 74.0036 -2.35 + 88.0193 C6H2N- 2 88.0193 0.44 + 89.0032 C6HO- 2 89.0033 -0.76 + 116.0141 C7H2NO- 2 116.0142 -0.61 + 125.0283 C6H4FNO- 2 125.0282 0.63 + 136.0203 C7H3FNO- 2 136.0204 -0.61 + 164.0153 C8H3FNO2- 2 164.0153 0.04 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 65.0032 330274.8 13 + 65.9984 154375.4 6 + 68.0254 23675336 999 + 74.0034 128352.9 5 + 88.0193 629322.6 26 + 89.0032 427645.8 18 + 116.0141 774475.3 32 + 125.0283 400084.3 16 + 136.0203 1050866.4 44 + 164.0153 1071855.2 45 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007259.txt b/Eawag/MSBNK-Eawag-EQ10007259.txt new file mode 100644 index 00000000000..40a457a6c33 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007259.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10007259 +RECORD_TITLE: BI-0900; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100072 +CH$NAME: BI-0900 +CH$NAME: 4-fluoro-2-[oxane-4-carbonyl(propan-2-yl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25F4N5O5 +CH$EXACT_MASS: 551.17918178 +CH$SMILES: CC(C)N(C(=O)C1CCOCC1)C1=CC(F)=C(OC2=NC=C(CN3N=CC=N3)C=C2C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C25H25F4N5O5/c1-14(2)34(23(35)16-3-7-38-8-4-16)20-11-19(26)21(10-17(20)24(36)37)39-22-18(25(27,28)29)9-15(12-30-22)13-33-31-5-6-32-33/h5-6,9-12,14,16H,3-4,7-8,13H2,1-2H3,(H,36,37) +CH$LINK: PUBCHEM CID:171350595 +CH$LINK: INCHIKEY MXZMIFJCRSXQNY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 58-583 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.665 min +MS$FOCUSED_ION: BASE_PEAK 550.1717 +MS$FOCUSED_ION: PRECURSOR_M/Z 550.1719 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-9d6fe13b4d88896b7873 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0033 C4HO- 1 65.0033 -0.53 + 65.9985 C3NO- 1 65.9985 -1.25 + 68.0254 C2H2N3- 1 68.0254 -0.59 + 74.0036 C5N- 1 74.0036 -0.9 + 88.0194 C6H2N- 2 88.0193 0.96 + 116.0142 C7H2NO- 2 116.0142 0.05 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 65.0033 561158.2 41 + 65.9985 200330.6 14 + 68.0254 13475207 999 + 74.0036 172439.9 12 + 88.0194 573427.7 42 + 116.0142 289994.7 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007301.txt b/Eawag/MSBNK-Eawag-EQ10007301.txt new file mode 100644 index 00000000000..e64506eb341 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007301.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10007301 +RECORD_TITLE: BI-4827; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100073 +CH$NAME: BI-4827 +CH$NAME: 1,3-dimethyl-5-[4-(4-methylpiperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]pyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H22F3N3O2 +CH$EXACT_MASS: 393.166411604 +CH$SMILES: CN1CCN(CC1)C(=O)C1=CC=C(C2=CN(C)C(=O)C(C)=C2)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H22F3N3O2/c1-13-10-15(12-25(3)18(13)27)16-5-4-14(11-17(16)20(21,22)23)19(28)26-8-6-24(2)7-9-26/h4-5,10-12H,6-9H2,1-3H3 +CH$LINK: PUBCHEM CID:134258649 +CH$LINK: INCHIKEY YYHNDKBEGPYHKQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.752 min +MS$FOCUSED_ION: BASE_PEAK 394.1732 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.1737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0009000000-72416c706a96955e4aa9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 294.0736 C15H11F3NO2+ 2 294.0736 -0.2 + 351.1315 C18H18F3N2O2+ 1 351.1315 0.02 + 394.1737 C20H23F3N3O2+ 1 394.1737 -0.07 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 294.0736 38772528 34 + 351.1315 3238819 2 + 394.1737 1111256704 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007302.txt b/Eawag/MSBNK-Eawag-EQ10007302.txt new file mode 100644 index 00000000000..54e1f1868bf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007302.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10007302 +RECORD_TITLE: BI-4827; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100073 +CH$NAME: BI-4827 +CH$NAME: 1,3-dimethyl-5-[4-(4-methylpiperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]pyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H22F3N3O2 +CH$EXACT_MASS: 393.166411604 +CH$SMILES: CN1CCN(CC1)C(=O)C1=CC=C(C2=CN(C)C(=O)C(C)=C2)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H22F3N3O2/c1-13-10-15(12-25(3)18(13)27)16-5-4-14(11-17(16)20(21,22)23)19(28)26-8-6-24(2)7-9-26/h4-5,10-12H,6-9H2,1-3H3 +CH$LINK: PUBCHEM CID:134258649 +CH$LINK: INCHIKEY YYHNDKBEGPYHKQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.752 min +MS$FOCUSED_ION: BASE_PEAK 394.1732 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.1737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0094000000-1d1119c4f8150414e610 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 99.0916 C5H11N2+ 1 99.0917 -0.72 + 266.0795 C14H11F3NO+ 1 266.0787 2.85 + 294.0736 C15H11F3NO2+ 2 294.0736 0.01 + 337.1159 C17H16F3N2O2+ 2 337.1158 0.05 + 351.1316 C18H18F3N2O2+ 1 351.1315 0.28 + 363.1317 C19H18F3N2O2+ 1 363.1315 0.48 + 394.1737 C20H23F3N3O2+ 1 394.1737 -0.07 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 99.0916 13256635 19 + 266.0795 3375829.2 4 + 294.0736 686018496 999 + 337.1159 11115947 16 + 351.1316 45792272 66 + 363.1317 3865370.2 5 + 394.1737 298048352 434 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007303.txt b/Eawag/MSBNK-Eawag-EQ10007303.txt new file mode 100644 index 00000000000..d6c2a5502a9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007303.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10007303 +RECORD_TITLE: BI-4827; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100073 +CH$NAME: BI-4827 +CH$NAME: 1,3-dimethyl-5-[4-(4-methylpiperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]pyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H22F3N3O2 +CH$EXACT_MASS: 393.166411604 +CH$SMILES: CN1CCN(CC1)C(=O)C1=CC=C(C2=CN(C)C(=O)C(C)=C2)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H22F3N3O2/c1-13-10-15(12-25(3)18(13)27)16-5-4-14(11-17(16)20(21,22)23)19(28)26-8-6-24(2)7-9-26/h4-5,10-12H,6-9H2,1-3H3 +CH$LINK: PUBCHEM CID:134258649 +CH$LINK: INCHIKEY YYHNDKBEGPYHKQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.752 min +MS$FOCUSED_ION: BASE_PEAK 394.1732 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.1737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0091000000-3733d1e014e4fe7de6da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0652 C4H8N+ 1 70.0651 1.72 + 99.0916 C5H11N2+ 1 99.0917 -0.87 + 197.0833 C13H11NO+ 1 197.0835 -1.27 + 198.071 C13H9FN+ 1 198.0714 -1.57 + 218.078 C13H10F2N+ 2 218.0776 1.92 + 238.0836 C13H11F3N+ 1 238.0838 -0.92 + 246.0719 C14H10F2NO+ 2 246.0725 -2.27 + 266.0787 C14H11F3NO+ 2 266.0787 -0.13 + 294.0736 C15H11F3NO2+ 2 294.0736 -0.2 + 298.0681 C17H10F2NO2+ 1 298.0674 2.17 + 351.1309 C18H18F3N2O2+ 1 351.1315 -1.54 + 394.1736 C20H23F3N3O2+ 1 394.1737 -0.15 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 70.0652 1598784 2 + 99.0916 9867813 15 + 197.0833 1472522.8 2 + 198.071 2687350.8 4 + 218.078 9025891 14 + 238.0836 19404542 30 + 246.0719 7067817.5 11 + 266.0787 143613008 225 + 294.0736 635829952 999 + 298.0681 11876689 18 + 351.1309 27034544 42 + 394.1736 84674184 133 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007304.txt b/Eawag/MSBNK-Eawag-EQ10007304.txt new file mode 100644 index 00000000000..153685e168f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007304.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10007304 +RECORD_TITLE: BI-4827; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100073 +CH$NAME: BI-4827 +CH$NAME: 1,3-dimethyl-5-[4-(4-methylpiperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]pyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H22F3N3O2 +CH$EXACT_MASS: 393.166411604 +CH$SMILES: CN1CCN(CC1)C(=O)C1=CC=C(C2=CN(C)C(=O)C(C)=C2)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H22F3N3O2/c1-13-10-15(12-25(3)18(13)27)16-5-4-14(11-17(16)20(21,22)23)19(28)26-8-6-24(2)7-9-26/h4-5,10-12H,6-9H2,1-3H3 +CH$LINK: PUBCHEM CID:134258649 +CH$LINK: INCHIKEY YYHNDKBEGPYHKQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.752 min +MS$FOCUSED_ION: BASE_PEAK 394.1732 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.1737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-0090000000-ca4243053f60a2cbfc28 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.27 + 70.0648 C4H8N+ 1 70.0651 -4.27 + 99.0915 C5H11N2+ 1 99.0917 -1.56 + 169.0884 C12H11N+ 1 169.0886 -1.15 + 187.0789 C12H10FN+ 1 187.0792 -1.5 + 197.0574 C11H8F3+ 1 197.0573 0.56 + 197.0833 C13H11NO+ 1 197.0835 -0.96 + 198.0715 C13H9FN+ 2 198.0714 0.82 + 203.0537 C12H7F2N+ 1 203.0541 -1.88 + 205.0455 C7H6F3N3O+ 4 205.0457 -1.28 + 217.0694 C13H9F2N+ 1 217.0698 -1.67 + 218.0775 C13H10F2N+ 1 218.0776 -0.39 + 223.0602 C12H8F3N+ 1 223.0603 -0.63 + 238.0838 C13H11F3N+ 1 238.0838 -0.09 + 246.0724 C14H10F2NO+ 3 246.0725 -0.29 + 251.0558 C13H8F3NO+ 1 251.0552 2.24 + 266.0786 C14H11F3NO+ 2 266.0787 -0.48 + 267.0864 C14H12F3NO+ 2 267.0866 -0.63 + 268.0948 C14H13F3NO+ 1 268.0944 1.71 + 294.0736 C15H11F3NO2+ 2 294.0736 -0.2 + 296.0893 C15H13F3NO2+ 2 296.0893 0.03 + 298.0683 C17H10F2NO2+ 1 298.0674 2.99 + 337.1163 C17H16F3N2O2+ 2 337.1158 1.41 + 351.1304 C18H18F3N2O2+ 1 351.1315 -3.11 + 394.1737 C20H23F3N3O2+ 1 394.1737 -0.07 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 56.0495 3250217.8 12 + 70.0648 3308259 12 + 99.0915 6364541 24 + 169.0884 4365399.5 16 + 187.0789 7875540 30 + 197.0574 16260979 62 + 197.0833 19706778 76 + 198.0715 30371818 117 + 203.0537 11944797 46 + 205.0455 3237252 12 + 217.0694 1974045.6 7 + 218.0775 110857920 428 + 223.0602 11708743 45 + 238.0838 122470288 473 + 246.0724 53747752 207 + 251.0558 12306913 47 + 266.0786 258546800 999 + 267.0864 13001486 50 + 268.0948 2972469 11 + 294.0736 169821040 656 + 296.0893 4731943.5 18 + 298.0683 21932452 84 + 337.1163 5347959.5 20 + 351.1304 5684747.5 21 + 394.1737 36944152 142 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007305.txt b/Eawag/MSBNK-Eawag-EQ10007305.txt new file mode 100644 index 00000000000..291b0117472 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007305.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ10007305 +RECORD_TITLE: BI-4827; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100073 +CH$NAME: BI-4827 +CH$NAME: 1,3-dimethyl-5-[4-(4-methylpiperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]pyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H22F3N3O2 +CH$EXACT_MASS: 393.166411604 +CH$SMILES: CN1CCN(CC1)C(=O)C1=CC=C(C2=CN(C)C(=O)C(C)=C2)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H22F3N3O2/c1-13-10-15(12-25(3)18(13)27)16-5-4-14(11-17(16)20(21,22)23)19(28)26-8-6-24(2)7-9-26/h4-5,10-12H,6-9H2,1-3H3 +CH$LINK: PUBCHEM CID:134258649 +CH$LINK: INCHIKEY YYHNDKBEGPYHKQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.752 min +MS$FOCUSED_ION: BASE_PEAK 394.1732 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.1737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-0390000000-2985a51909d8b812deeb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 1.91 + 70.0651 C4H8N+ 1 70.0651 -0.79 + 99.0916 C5H11N2+ 1 99.0917 -0.41 + 128.0618 C5H7FN3+ 2 128.0619 -0.58 + 146.0526 C10H7F+ 2 146.0526 -0.09 + 151.0359 C9H5F2+ 3 151.0354 3.36 + 154.0652 C11H8N+ 1 154.0651 0.59 + 168.0804 C12H10N+ 1 168.0808 -1.99 + 169.0884 C12H11N+ 1 169.0886 -1.15 + 171.0602 C7H7F2N3+ 2 171.0603 -0.36 + 182.0331 C10H5F3+ 1 182.0338 -3.81 + 186.0718 C12H9FN+ 2 186.0714 2.33 + 187.0791 C12H10FN+ 1 187.0792 -0.36 + 189.0513 C12H7F2+ 3 189.051 1.55 + 191.0672 C12H9F2+ 3 191.0667 2.6 + 197.0575 C11H8F3+ 2 197.0573 1.02 + 197.0835 C13H11NO+ 1 197.0835 0.13 + 198.0712 C13H9FN+ 1 198.0714 -0.95 + 201.0514 C13H7F2+ 3 201.051 1.78 + 203.054 C12H7F2N+ 1 203.0541 -0.3 + 204.061 C12H8F2N+ 1 204.0619 -4.55 + 209.0571 C12H8F3+ 1 209.0573 -0.64 + 217.0694 C13H9F2N+ 1 217.0698 -1.81 + 218.0775 C13H10F2N+ 1 218.0776 -0.6 + 222.0522 C12H7F3N+ 1 222.0525 -1.47 + 223.0601 C12H8F3N+ 1 223.0603 -0.91 + 225.052 C15H7F2+ 2 225.051 4.23 + 238.0838 C13H11F3N+ 1 238.0838 -0.22 + 246.0725 C14H10F2NO+ 3 246.0725 0.08 + 251.0557 C13H8F3NO+ 1 251.0552 1.69 + 266.0786 C14H11F3NO+ 2 266.0787 -0.36 + 267.0861 C14H12F3NO+ 2 267.0866 -1.55 + 268.094 C14H13F3NO+ 2 268.0944 -1.47 + 296.0897 C15H13F3NO2+ 1 296.0893 1.37 + 298.0679 C17H10F2NO2+ 1 298.0674 1.66 + 299.0767 C17H11F2NO2+ 1 299.0752 4.88 + 394.1739 C20H23F3N3O2+ 1 394.1737 0.47 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 56.0496 4039467.5 22 + 70.0651 5119483 28 + 99.0916 2682406.2 14 + 128.0618 1597784.2 8 + 146.0526 2287016 12 + 151.0359 1892182.8 10 + 154.0652 8588763 47 + 168.0804 8712966 48 + 169.0884 21870396 121 + 171.0602 8971066 49 + 182.0331 9283099 51 + 186.0718 2127117 11 + 187.0791 20572984 113 + 189.0513 6354935 35 + 191.0672 8208700 45 + 197.0575 31834880 176 + 197.0835 39315840 217 + 198.0712 54886788 303 + 201.0514 3671510.2 20 + 203.054 36712720 203 + 204.061 2095657.1 11 + 209.0571 4688256.5 25 + 217.0694 13696925 75 + 218.0775 180439888 999 + 222.0522 11405058 63 + 223.0601 34985392 193 + 225.052 2109051.5 11 + 238.0838 94955224 525 + 246.0725 49229308 272 + 251.0557 18352250 101 + 266.0786 72871776 403 + 267.0861 26372946 146 + 268.094 5145048 28 + 296.0897 3879544.5 21 + 298.0679 4706157.5 26 + 299.0767 2907830.2 16 + 394.1739 4050866 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007306.txt b/Eawag/MSBNK-Eawag-EQ10007306.txt new file mode 100644 index 00000000000..1d60988fe53 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007306.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-Eawag-EQ10007306 +RECORD_TITLE: BI-4827; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100073 +CH$NAME: BI-4827 +CH$NAME: 1,3-dimethyl-5-[4-(4-methylpiperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]pyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H22F3N3O2 +CH$EXACT_MASS: 393.166411604 +CH$SMILES: CN1CCN(CC1)C(=O)C1=CC=C(C2=CN(C)C(=O)C(C)=C2)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H22F3N3O2/c1-13-10-15(12-25(3)18(13)27)16-5-4-14(11-17(16)20(21,22)23)19(28)26-8-6-24(2)7-9-26/h4-5,10-12H,6-9H2,1-3H3 +CH$LINK: PUBCHEM CID:134258649 +CH$LINK: INCHIKEY YYHNDKBEGPYHKQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.752 min +MS$FOCUSED_ION: BASE_PEAK 394.1732 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.1737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0890000000-2e6c2643134893337d83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.76 + 70.065 C4H8N+ 1 70.0651 -1.55 + 133.0446 C4H5F2N3+ 2 133.0446 0.11 + 146.0527 C10H7F+ 2 146.0526 0.22 + 147.0603 C5H7F2N3+ 2 147.0603 0.14 + 151.0357 C9H5F2+ 2 151.0354 2.35 + 151.0538 C7H6FN3+ 2 151.054 -1.57 + 154.0651 C11H8N+ 1 154.0651 0.1 + 157.0448 C11H6F+ 2 157.0448 -0.13 + 168.0807 C12H10N+ 1 168.0808 -0.36 + 169.0885 C12H11N+ 1 169.0886 -0.34 + 170.0525 C7H6F2N3+ 2 170.0524 0.25 + 171.0603 C7H7F2N3+ 2 171.0603 0.17 + 172.0555 C11H7FN+ 1 172.0557 -1.05 + 177.051 C11H7F2+ 2 177.051 -0.41 + 178.0647 C13H8N+ 1 178.0651 -2.25 + 182.0341 C10H5F3+ 2 182.0338 1.63 + 185.0642 C12H8FN+ 2 185.0635 3.4 + 187.079 C12H10FN+ 1 187.0792 -0.93 + 189.0515 C12H7F2+ 3 189.051 2.44 + 191.0666 C12H9F2+ 2 191.0667 -0.27 + 196.0758 C13H10NO+ 1 196.0757 0.35 + 197.0575 C11H8F3+ 2 197.0573 1.33 + 197.0835 C13H11NO+ 1 197.0835 -0.26 + 198.0713 C13H9FN+ 1 198.0714 -0.33 + 198.0918 C13H12NO+ 2 198.0913 2.3 + 199.079 C13H10FN+ 1 199.0792 -0.85 + 201.0513 C13H7F2+ 3 201.051 1.1 + 202.0462 C12H6F2N+ 1 202.0463 -0.62 + 203.054 C12H7F2N+ 1 203.0541 -0.75 + 204.0614 C12H8F2N+ 1 204.0619 -2.38 + 209.0576 C12H8F3+ 2 209.0573 1.62 + 216.0618 C13H8F2N+ 1 216.0619 -0.84 + 217.0697 C13H9F2N+ 1 217.0698 -0.4 + 218.0775 C13H10F2N+ 1 218.0776 -0.6 + 222.0521 C12H7F3N+ 1 222.0525 -1.89 + 223.0598 C12H8F3N+ 1 223.0603 -2.34 + 236.0675 C13H9F3N+ 1 236.0682 -2.71 + 238.0835 C13H11F3N+ 1 238.0838 -1.18 + 246.0727 C14H10F2NO+ 2 246.0725 0.64 + 251.0561 C13H8F3NO+ 1 251.0552 3.33 + 266.0782 C14H11F3NO+ 2 266.0787 -2.08 + 267.0864 C14H12F3NO+ 2 267.0866 -0.52 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 56.0495 3856436.5 34 + 70.065 3248116.2 29 + 133.0446 2748743 24 + 146.0527 4127752.2 36 + 147.0603 4134165.8 36 + 151.0357 6181517 55 + 151.0538 2660755.5 23 + 154.0651 26084732 232 + 157.0448 4281872 38 + 168.0807 23353294 208 + 169.0885 31619040 282 + 170.0525 10524106 94 + 171.0603 15261430 136 + 172.0555 5082063 45 + 177.051 53517720 478 + 178.0647 5189076 46 + 182.0341 22640074 202 + 185.0642 3253173.5 29 + 187.079 15059994 134 + 189.0515 7038787 62 + 191.0666 5232269 46 + 196.0758 3608364.8 32 + 197.0575 26413538 235 + 197.0835 22858860 204 + 198.0713 43263224 386 + 198.0918 9903847 88 + 199.079 3155183.8 28 + 201.0513 5387037 48 + 202.0462 10203296 91 + 203.054 67537168 603 + 204.0614 5446871 48 + 209.0576 3219764.8 28 + 216.0618 4402577.5 39 + 217.0697 29870232 266 + 218.0775 111841024 999 + 222.0521 22514316 201 + 223.0598 35354956 315 + 236.0675 1936295.9 17 + 238.0835 21250352 189 + 246.0727 15234213 136 + 251.0561 10016394 89 + 266.0782 7521711.5 67 + 267.0864 22877294 204 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007307.txt b/Eawag/MSBNK-Eawag-EQ10007307.txt new file mode 100644 index 00000000000..9f0bfa5f1e9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007307.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Eawag-EQ10007307 +RECORD_TITLE: BI-4827; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100073 +CH$NAME: BI-4827 +CH$NAME: 1,3-dimethyl-5-[4-(4-methylpiperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]pyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H22F3N3O2 +CH$EXACT_MASS: 393.166411604 +CH$SMILES: CN1CCN(CC1)C(=O)C1=CC=C(C2=CN(C)C(=O)C(C)=C2)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H22F3N3O2/c1-13-10-15(12-25(3)18(13)27)16-5-4-14(11-17(16)20(21,22)23)19(28)26-8-6-24(2)7-9-26/h4-5,10-12H,6-9H2,1-3H3 +CH$LINK: PUBCHEM CID:134258649 +CH$LINK: INCHIKEY YYHNDKBEGPYHKQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.752 min +MS$FOCUSED_ION: BASE_PEAK 394.1732 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.1737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0930000000-5fde7f8d679f2955b1b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.29 + 70.0649 C4H8N+ 1 70.0651 -3.4 + 115.0542 C9H7+ 2 115.0542 -0.61 + 127.054 C5H6FN3+ 2 127.054 -0.24 + 133.0446 C4H5F2N3+ 2 133.0446 -0.12 + 141.0693 C6H8FN3+ 2 141.0697 -2.91 + 145.0651 C10H9O+ 3 145.0648 1.8 + 147.0601 C5H7F2N3+ 2 147.0603 -0.9 + 151.0357 C9H5F2+ 2 151.0354 2.15 + 151.0539 C7H6FN3+ 2 151.054 -0.76 + 153.0574 C11H7N+ 1 153.0573 0.78 + 154.065 C11H8N+ 1 154.0651 -0.5 + 155.0601 C10H7N2+ 1 155.0604 -2.04 + 155.0735 C11H9N+ 2 155.073 3.55 + 157.0448 C11H6F+ 2 157.0448 0.26 + 158.0395 C10H5FN+ 1 158.0401 -3.29 + 167.0729 C12H9N+ 1 167.073 -0.01 + 168.0807 C12H10N+ 1 168.0808 -0.36 + 169.0652 C12H9O+ 4 169.0648 2.68 + 169.0885 C12H11N+ 1 169.0886 -0.7 + 170.0525 C7H6F2N3+ 2 170.0524 0.43 + 172.0561 C11H7FN+ 2 172.0557 2.24 + 176.0441 C8H7F3O+ 2 176.0444 -1.54 + 177.051 C11H7F2+ 2 177.051 -0.15 + 178.0644 C13H8N+ 1 178.0651 -3.88 + 182.0337 C10H5F3+ 1 182.0338 -0.71 + 183.0682 C12H9NO+ 2 183.0679 1.59 + 184.055 C12H7FN+ 1 184.0557 -3.73 + 186.0718 C12H9FN+ 2 186.0714 2.66 + 188.0434 C12H6F2+ 2 188.0432 0.97 + 195.042 C11H6F3+ 2 195.0416 2.18 + 196.0762 C13H10NO+ 2 196.0757 2.52 + 198.0711 C13H9FN+ 1 198.0714 -1.18 + 198.0917 C13H12NO+ 2 198.0913 1.99 + 202.0463 C12H6F2N+ 1 202.0463 -0.02 + 203.054 C12H7F2N+ 1 203.0541 -0.3 + 204.0616 C12H8F2N+ 1 204.0619 -1.71 + 208.0359 C11H5F3N+ 1 208.0369 -4.46 + 216.0621 C13H8F2N+ 2 216.0619 0.57 + 217.0697 C13H9F2N+ 1 217.0698 -0.47 + 218.0769 C13H10F2N+ 1 218.0776 -2.91 + 222.0527 C12H7F3N+ 1 222.0525 0.93 + 223.0608 C12H8F3N+ 1 223.0603 2.17 + 236.0685 C13H9F3N+ 1 236.0682 1.5 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 56.0494 3656703.8 75 + 70.0649 1646870.5 33 + 115.0542 3326131.2 68 + 127.054 9197691 189 + 133.0446 6139179 126 + 141.0693 8718321 179 + 145.0651 5564855 114 + 147.0601 4572010 94 + 151.0357 26764268 551 + 151.0539 4212548.5 86 + 153.0574 5286852 108 + 154.065 48352968 996 + 155.0601 5138097 105 + 155.0735 3345085.8 68 + 157.0448 19918548 410 + 158.0395 2606726.2 53 + 167.0729 11082278 228 + 168.0807 48458436 999 + 169.0652 4957797.5 102 + 169.0885 8451957 174 + 170.0525 26747326 551 + 172.0561 9232700 190 + 176.0441 8732031 180 + 177.051 46108232 950 + 178.0644 3960019 81 + 182.0337 35472844 731 + 183.0682 6315370 130 + 184.055 8051216.5 165 + 186.0718 9340207 192 + 188.0434 7138780.5 147 + 195.042 4859009.5 100 + 196.0762 3262875.8 67 + 198.0711 11835397 243 + 198.0917 6768363.5 139 + 202.0463 48311816 995 + 203.054 41812268 861 + 204.0616 9894892 203 + 208.0359 7706805.5 158 + 216.0621 10539934 217 + 217.0697 18804954 387 + 218.0769 11395223 234 + 222.0527 21777088 448 + 223.0608 6727019 138 + 236.0685 3136516.8 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007308.txt b/Eawag/MSBNK-Eawag-EQ10007308.txt new file mode 100644 index 00000000000..6db1ac0a4bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007308.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Eawag-EQ10007308 +RECORD_TITLE: BI-4827; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100073 +CH$NAME: BI-4827 +CH$NAME: 1,3-dimethyl-5-[4-(4-methylpiperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]pyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H22F3N3O2 +CH$EXACT_MASS: 393.166411604 +CH$SMILES: CN1CCN(CC1)C(=O)C1=CC=C(C2=CN(C)C(=O)C(C)=C2)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H22F3N3O2/c1-13-10-15(12-25(3)18(13)27)16-5-4-14(11-17(16)20(21,22)23)19(28)26-8-6-24(2)7-9-26/h4-5,10-12H,6-9H2,1-3H3 +CH$LINK: PUBCHEM CID:134258649 +CH$LINK: INCHIKEY YYHNDKBEGPYHKQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.752 min +MS$FOCUSED_ION: BASE_PEAK 394.1732 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.1737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufr-0910000000-f0cae128b5e7c8295875 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.25 + 56.0495 C3H6N+ 1 56.0495 -0.33 + 78.0464 C6H6+ 2 78.0464 -0.45 + 83.0289 F2H3N3+ 2 83.029 -0.13 + 95.0493 C6H7O+ 2 95.0491 2.18 + 115.0542 C9H7+ 2 115.0542 -0.35 + 120.0367 C3H4F2N3+ 2 120.0368 -0.65 + 126.0462 C5H5FN3+ 2 126.0462 -0.13 + 127.0541 C5H6FN3+ 2 127.054 0.48 + 128.0503 C6H7FNO+ 1 128.0506 -2.23 + 128.0619 C5H7FN3+ 2 128.0619 0.61 + 131.0286 C4H3F2N3+ 2 131.029 -2.82 + 139.0542 C11H7+ 2 139.0542 -0.24 + 145.0647 C10H9O+ 2 145.0648 -0.51 + 150.0468 C12H6+ 4 150.0464 2.66 + 151.0354 C9H5F2+ 2 151.0354 0.03 + 153.0569 C11H7N+ 1 153.0573 -2.61 + 154.065 C11H8N+ 1 154.0651 -0.6 + 155.0598 C10H7N2+ 1 155.0604 -3.51 + 155.0734 C11H9N+ 2 155.073 2.96 + 156.0369 C11H5F+ 2 156.037 -0.25 + 158.0399 C10H5FN+ 1 158.0401 -1.16 + 166.0652 C12H8N+ 1 166.0651 0.25 + 167.0729 C12H9N+ 1 167.073 -0.19 + 168.0805 C12H10N+ 1 168.0808 -1.44 + 169.0259 C9H4F3+ 1 169.026 -0.14 + 169.0642 C12H9O+ 3 169.0648 -3.46 + 170.0523 C7H6F2N3+ 2 170.0524 -0.56 + 172.0556 C11H7FN+ 1 172.0557 -0.51 + 175.0357 C11H5F2+ 3 175.0354 1.65 + 176.0451 C8H7F3O+ 2 176.0444 4.44 + 177.0512 C11H7F2+ 2 177.051 0.89 + 183.067 C12H9NO+ 1 183.0679 -4.58 + 184.0558 C12H7FN+ 1 184.0557 0.59 + 185.0636 C12H8FN+ 1 185.0635 0.6 + 186.071 C12H9FN+ 1 186.0714 -1.93 + 188.0433 C12H6F2+ 2 188.0432 0.65 + 195.0424 C11H6F3+ 2 195.0416 3.98 + 202.0461 C12H6F2N+ 1 202.0463 -0.7 + 203.0533 C12H7F2N+ 1 203.0541 -3.83 + 204.0611 C12H8F2N+ 1 204.0619 -4.18 + 208.0366 C11H5F3N+ 1 208.0369 -1.08 + 221.0445 C12H6F3N+ 1 221.0447 -0.94 + 222.0525 C12H7F3N+ 1 222.0525 0.11 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 51.023 1996152.5 50 + 56.0495 2861811 72 + 78.0464 4136920 104 + 83.0289 2347986.2 59 + 95.0493 4539267.5 114 + 115.0542 13316630 336 + 120.0367 3379432.2 85 + 126.0462 8562387 216 + 127.0541 23914600 604 + 128.0503 1965859.2 49 + 128.0619 23282972 588 + 131.0286 4304283.5 108 + 139.0542 5580507.5 141 + 145.0647 13292227 335 + 150.0468 5187417 131 + 151.0354 37048420 936 + 153.0569 14237403 359 + 154.065 34857232 880 + 155.0598 10272723 259 + 155.0734 3212488 81 + 156.0369 5922916 149 + 158.0399 6110768 154 + 166.0652 4920844.5 124 + 167.0729 18272560 461 + 168.0805 18853874 476 + 169.0259 3835313.8 96 + 169.0642 3287464.2 83 + 170.0523 18780830 474 + 172.0556 2801915.2 70 + 175.0357 25292244 639 + 176.0451 3618366.8 91 + 177.0512 10066334 254 + 183.067 2852029 72 + 184.0558 4654730.5 117 + 185.0636 3550038.8 89 + 186.071 1768265.8 44 + 188.0433 6934789 175 + 195.0424 4991956.5 126 + 202.0461 39534712 999 + 203.0533 9389288 237 + 204.0611 2971568.2 75 + 208.0366 3502041.5 88 + 221.0445 3323048.5 83 + 222.0525 4069147.5 102 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007309.txt b/Eawag/MSBNK-Eawag-EQ10007309.txt new file mode 100644 index 00000000000..1b024cfc204 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007309.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ10007309 +RECORD_TITLE: BI-4827; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100073 +CH$NAME: BI-4827 +CH$NAME: 1,3-dimethyl-5-[4-(4-methylpiperazine-1-carbonyl)-2-(trifluoromethyl)phenyl]pyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H22F3N3O2 +CH$EXACT_MASS: 393.166411604 +CH$SMILES: CN1CCN(CC1)C(=O)C1=CC=C(C2=CN(C)C(=O)C(C)=C2)C(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C20H22F3N3O2/c1-13-10-15(12-25(3)18(13)27)16-5-4-14(11-17(16)20(21,22)23)19(28)26-8-6-24(2)7-9-26/h4-5,10-12H,6-9H2,1-3H3 +CH$LINK: PUBCHEM CID:134258649 +CH$LINK: INCHIKEY YYHNDKBEGPYHKQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-423 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.752 min +MS$FOCUSED_ION: BASE_PEAK 394.1732 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.1737 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fb9-1900000000-3525430fae10a5829b3b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.43 + 57.0136 C3H2F+ 1 57.0135 1 + 78.0465 C6H6+ 2 78.0464 1.6 + 83.029 F2H3N3+ 2 83.029 0.79 + 89.0386 C7H5+ 2 89.0386 0.7 + 95.0491 C6H7O+ 2 95.0491 -0.06 + 101.0198 F3H2N3+ 2 101.0195 2.36 + 105.0448 C6H5N2+ 1 105.0447 0.86 + 115.0542 C9H7+ 2 115.0542 -0.22 + 120.0368 C3H4F2N3+ 2 120.0368 0.11 + 123.0231 C10H3+ 2 123.0229 1.56 + 126.0463 C5H5FN3+ 2 126.0462 0.6 + 127.0541 C5H6FN3+ 2 127.054 0.66 + 128.0507 C6H7FNO+ 1 128.0506 0.63 + 128.0617 C5H7FN3+ 2 128.0619 -0.94 + 131.0288 C4H3F2N3+ 2 131.029 -1.31 + 132.0367 C4H4F2N3+ 2 132.0368 -0.25 + 133.0444 C4H5F2N3+ 2 133.0446 -1.61 + 139.0544 C11H7+ 2 139.0542 1.3 + 140.0496 C10H6N+ 1 140.0495 0.88 + 141.0699 C6H8FN3+ 2 141.0697 1.85 + 146.0525 C10H7F+ 2 146.0526 -0.62 + 150.0464 C12H6+ 2 150.0464 0.12 + 153.0574 C11H7N+ 1 153.0573 0.78 + 154.0648 C11H8N+ 1 154.0651 -1.88 + 155.0291 C11H4F+ 2 155.0292 -0.26 + 156.0374 C11H5F+ 4 156.037 2.88 + 157.045 C11H6F+ 2 157.0448 0.94 + 158.0402 C10H5FN+ 1 158.0401 0.77 + 166.0654 C12H8N+ 1 166.0651 1.72 + 167.0728 C12H9N+ 1 167.073 -1.01 + 168.0805 C12H10N+ 1 168.0808 -1.54 + 169.0261 C9H4F3+ 1 169.026 0.58 + 170.0519 C7H6F2N3+ 2 170.0524 -3.07 + 175.0353 C11H5F2+ 2 175.0354 -0.35 + 184.0552 C12H7FN+ 1 184.0557 -2.56 + 187.0547 C7H7F2N3O+ 4 187.0552 -2.52 + 188.0437 C12H6F2+ 3 188.0432 2.68 + 202.046 C12H6F2N+ 1 202.0463 -1.6 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 51.0229 3006807 96 + 57.0136 5356834.5 171 + 78.0465 7344672.5 235 + 83.029 6016373.5 192 + 89.0386 4227786.5 135 + 95.0491 15847325 507 + 101.0198 3433404 109 + 105.0448 4120440.8 131 + 115.0542 17964302 575 + 120.0368 4773923.5 152 + 123.0231 3859203.2 123 + 126.0463 26900550 861 + 127.0541 16950694 542 + 128.0507 2690467 86 + 128.0617 12313096 394 + 131.0288 12974585 415 + 132.0367 4529473 145 + 133.0444 9344668 299 + 139.0544 8908024 285 + 140.0496 2080001.5 66 + 141.0699 2552452.5 81 + 146.0525 11753180 376 + 150.0464 4304535 137 + 153.0574 12595635 403 + 154.0648 15336066 491 + 155.0291 6321660.5 202 + 156.0374 4480663.5 143 + 157.045 13930790 446 + 158.0402 7566744.5 242 + 166.0654 7187663.5 230 + 167.0728 8865053 283 + 168.0805 3321489.8 106 + 169.0261 3020430.5 96 + 170.0519 7968030.5 255 + 175.0353 31198214 999 + 184.0552 3381337.8 108 + 187.0547 2197829.2 70 + 188.0437 4286361 137 + 202.046 13562565 434 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007501.txt b/Eawag/MSBNK-Eawag-EQ10007501.txt new file mode 100644 index 00000000000..33b3f65e4d3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007501.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10007501 +RECORD_TITLE: BI-8762; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100075 +CH$NAME: BI-8762 +CH$NAME: 8-Methylthiocaffeine +CH$NAME: 1,3,7-trimethyl-8-methylsulfanylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N4O2S +CH$EXACT_MASS: 240.068096624 +CH$SMILES: CSC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C +CH$IUPAC: InChI=1S/C9H12N4O2S/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3 +CH$LINK: PUBCHEM CID:94929 +CH$LINK: INCHIKEY BWSVUTTVMCSWHS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.040 min +MS$FOCUSED_ION: BASE_PEAK 241.0752 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-50cd1ef8567d4566f2a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 241.0753 C9H13N4O2S+ 1 241.0754 -0.4 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 241.0753 570132480 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007502.txt b/Eawag/MSBNK-Eawag-EQ10007502.txt new file mode 100644 index 00000000000..a7bae6f3b83 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007502.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10007502 +RECORD_TITLE: BI-8762; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100075 +CH$NAME: BI-8762 +CH$NAME: 8-Methylthiocaffeine +CH$NAME: 1,3,7-trimethyl-8-methylsulfanylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N4O2S +CH$EXACT_MASS: 240.068096624 +CH$SMILES: CSC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C +CH$IUPAC: InChI=1S/C9H12N4O2S/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3 +CH$LINK: PUBCHEM CID:94929 +CH$LINK: INCHIKEY BWSVUTTVMCSWHS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.040 min +MS$FOCUSED_ION: BASE_PEAK 241.0752 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-ddab6617698e927688c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 156.0591 C6H10N3S+ 1 156.059 0.36 + 184.054 C7H10N3OS+ 1 184.0539 0.72 + 226.052 C8H10N4O2S+ 1 226.0519 0.25 + 241.0754 C9H13N4O2S+ 1 241.0754 -0.08 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 156.0591 2899710 5 + 184.054 17343140 33 + 226.052 24892256 48 + 241.0754 511160256 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007503.txt b/Eawag/MSBNK-Eawag-EQ10007503.txt new file mode 100644 index 00000000000..cf93274c884 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007503.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10007503 +RECORD_TITLE: BI-8762; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100075 +CH$NAME: BI-8762 +CH$NAME: 8-Methylthiocaffeine +CH$NAME: 1,3,7-trimethyl-8-methylsulfanylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N4O2S +CH$EXACT_MASS: 240.068096624 +CH$SMILES: CSC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C +CH$IUPAC: InChI=1S/C9H12N4O2S/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3 +CH$LINK: PUBCHEM CID:94929 +CH$LINK: INCHIKEY BWSVUTTVMCSWHS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.040 min +MS$FOCUSED_ION: BASE_PEAK 241.0752 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002f-0390000000-9ff199900b4f60a844af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0604 C4H7N2+ 1 83.0604 0.68 + 100.0218 C4H6NS+ 1 100.0215 2.17 + 115.0325 C4H7N2S+ 1 115.0324 0.31 + 156.059 C6H10N3S+ 1 156.059 -0.03 + 169.0306 C6H7N3OS+ 1 169.0304 1.11 + 182.0621 C7H10N4S+ 1 182.0621 0.08 + 184.054 C7H10N3OS+ 1 184.0539 0.22 + 193.0721 C8H9N4O2+ 1 193.072 0.32 + 194.0797 C8H10N4O2+ 1 194.0798 -0.76 + 197.0851 C8H13N4S+ 1 197.0855 -2.27 + 226.0519 C8H10N4O2S+ 1 226.0519 0.05 + 241.0754 C9H13N4O2S+ 1 241.0754 0.04 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 83.0604 22861206 99 + 100.0218 2674623.8 11 + 115.0325 985114.4 4 + 156.059 28939636 126 + 169.0306 2937651.8 12 + 182.0621 3454290.8 15 + 184.054 88363224 386 + 193.0721 2054138.5 8 + 194.0797 9584356 41 + 197.0851 4853766.5 21 + 226.0519 126884224 554 + 241.0754 228622080 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007504.txt b/Eawag/MSBNK-Eawag-EQ10007504.txt new file mode 100644 index 00000000000..d6d96d427cc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007504.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ10007504 +RECORD_TITLE: BI-8762; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100075 +CH$NAME: BI-8762 +CH$NAME: 8-Methylthiocaffeine +CH$NAME: 1,3,7-trimethyl-8-methylsulfanylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N4O2S +CH$EXACT_MASS: 240.068096624 +CH$SMILES: CSC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C +CH$IUPAC: InChI=1S/C9H12N4O2S/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3 +CH$LINK: PUBCHEM CID:94929 +CH$LINK: INCHIKEY BWSVUTTVMCSWHS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.040 min +MS$FOCUSED_ION: BASE_PEAK 241.0752 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0059-4980000000-3ab28783fe0fb3f0bc7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.15 + 82.0526 C4H6N2+ 1 82.0525 0.74 + 83.0604 C4H7N2+ 1 83.0604 -0.24 + 88.0216 C3H6NS+ 1 88.0215 0.62 + 100.0093 C3H4N2S+ 1 100.009 2.96 + 100.0216 C4H6NS+ 1 100.0215 0.49 + 108.0557 C5H6N3+ 1 108.0556 0.41 + 109.0632 C5H7N3+ 1 109.0634 -2.24 + 115.0324 C4H7N2S+ 1 115.0324 -0.22 + 136.0507 C6H6N3O+ 1 136.0505 1.1 + 137.0583 C6H7N3O+ 1 137.0584 -0.12 + 141.0355 C5H7N3S+ 1 141.0355 -0.36 + 149.0824 C7H9N4+ 1 149.0822 1.63 + 156.059 C6H10N3S+ 1 156.059 0.27 + 169.0304 C6H7N3OS+ 1 169.0304 0.02 + 181.0543 C7H9N4S+ 1 181.0542 0.07 + 184.054 C7H10N3OS+ 1 184.0539 0.3 + 193.072 C8H9N4O2+ 1 193.072 -0.07 + 194.0801 C8H10N4O2+ 1 194.0798 1.28 + 197.0859 C8H13N4S+ 1 197.0855 1.6 + 211.0288 C7H7N4O2S+ 1 211.0284 1.6 + 225.0446 C8H9N4O2S+ 1 225.0441 2.47 + 226.052 C8H10N4O2S+ 1 226.0519 0.25 + 241.0754 C9H13N4O2S+ 1 241.0754 0.29 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 56.0494 1271063 10 + 82.0526 2134733.2 17 + 83.0604 75390280 600 + 88.0216 1535318 12 + 100.0093 1102549.4 8 + 100.0216 12633846 100 + 108.0557 801598.4 6 + 109.0632 1930048.4 15 + 115.0324 2529649.5 20 + 136.0507 1392818.4 11 + 137.0583 1733682 13 + 141.0355 4960070 39 + 149.0824 1811521.4 14 + 156.059 39143936 312 + 169.0304 27751788 221 + 181.0543 3241443.8 25 + 184.054 49469568 394 + 193.072 12117507 96 + 194.0801 6865208 54 + 197.0859 2203667.8 17 + 211.0288 2705574.8 21 + 225.0446 1985914.1 15 + 226.052 125323344 999 + 241.0754 35469032 282 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007505.txt b/Eawag/MSBNK-Eawag-EQ10007505.txt new file mode 100644 index 00000000000..8d0059341d9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007505.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ10007505 +RECORD_TITLE: BI-8762; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100075 +CH$NAME: BI-8762 +CH$NAME: 8-Methylthiocaffeine +CH$NAME: 1,3,7-trimethyl-8-methylsulfanylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N4O2S +CH$EXACT_MASS: 240.068096624 +CH$SMILES: CSC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C +CH$IUPAC: InChI=1S/C9H12N4O2S/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3 +CH$LINK: PUBCHEM CID:94929 +CH$LINK: INCHIKEY BWSVUTTVMCSWHS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.040 min +MS$FOCUSED_ION: BASE_PEAK 241.0752 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-5920000000-206bc010ba4f7544b40a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0416 C3H5N+ 1 55.0417 -0.61 + 56.0495 C3H6N+ 1 56.0495 0.82 + 67.0291 C3H3N2+ 1 67.0291 -0.05 + 74.0058 C2H4NS+ 1 74.0059 -0.75 + 82.0524 C4H6N2+ 1 82.0525 -1.4 + 83.0603 C4H7N2+ 1 83.0604 -0.42 + 84.9982 C3H3NS+ 1 84.9981 1.33 + 88.0216 C3H6NS+ 1 88.0215 0.88 + 100.0092 C3H4N2S+ 1 100.009 2.04 + 100.0215 C4H6NS+ 1 100.0215 -0.12 + 108.0554 C5H6N3+ 1 108.0556 -1.78 + 109.0635 C5H7N3+ 1 109.0634 0.42 + 112.0089 C4H4N2S+ 1 112.009 -0.2 + 114.0246 C4H6N2S+ 1 114.0246 -0.11 + 115.0323 C4H7N2S+ 1 115.0324 -1.62 + 124.0089 C5H4N2S+ 1 124.009 -0.17 + 126.0122 C4H4N3S+ 1 126.012 1.51 + 136.0503 C6H6N3O+ 1 136.0505 -1.59 + 137.0588 C6H7N3O+ 1 137.0584 3.44 + 140.0276 C5H6N3S+ 1 140.0277 -0.38 + 141.0355 C5H7N3S+ 1 141.0355 -0.14 + 149.0823 C7H9N4+ 1 149.0822 1.02 + 152.0453 C6H6N3O2+ 1 152.0455 -0.87 + 154.0075 C5H4N3OS+ 2 154.007 3.76 + 156.0589 C6H10N3S+ 1 156.059 -0.61 + 168.0224 C6H6N3OS+ 1 168.0226 -1.26 + 169.0304 C6H7N3OS+ 1 169.0304 -0.07 + 181.0537 C7H9N4S+ 1 181.0542 -2.88 + 182.0623 C7H10N4S+ 1 182.0621 1.51 + 184.0539 C7H10N3OS+ 1 184.0539 -0.11 + 193.0719 C8H9N4O2+ 1 193.072 -0.39 + 194.0797 C8H10N4O2+ 1 194.0798 -0.68 + 211.0285 C7H7N4O2S+ 1 211.0284 0.23 + 225.0438 C8H9N4O2S+ 1 225.0441 -1.32 + 226.052 C8H10N4O2S+ 1 226.0519 0.32 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 55.0416 4146016.8 43 + 56.0495 1951260.5 20 + 67.0291 5360174.5 55 + 74.0058 894629.8 9 + 82.0524 11368622 118 + 83.0603 96232288 999 + 84.9982 5408076.5 56 + 88.0216 2628959.2 27 + 100.0092 4574661 47 + 100.0215 26370666 273 + 108.0554 2831193.5 29 + 109.0635 3601354.8 37 + 112.0089 4462070.5 46 + 114.0246 7078209 73 + 115.0323 2928922 30 + 124.0089 1878657.4 19 + 126.0122 2242109.5 23 + 136.0503 5140383 53 + 137.0588 2893044.5 30 + 140.0276 4298445 44 + 141.0355 11852354 123 + 149.0823 4243250 44 + 152.0453 1421226.2 14 + 154.0075 4351718.5 45 + 156.0589 16232459 168 + 168.0224 3341539.8 34 + 169.0304 47166812 489 + 181.0537 5855696.5 60 + 182.0623 3422897 35 + 184.0539 11520756 119 + 193.0719 15400781 159 + 194.0797 2170075.2 22 + 211.0285 4311222.5 44 + 225.0438 4691288 48 + 226.052 52166496 541 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007506.txt b/Eawag/MSBNK-Eawag-EQ10007506.txt new file mode 100644 index 00000000000..4602244c4a7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007506.txt @@ -0,0 +1,119 @@ +ACCESSION: MSBNK-Eawag-EQ10007506 +RECORD_TITLE: BI-8762; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100075 +CH$NAME: BI-8762 +CH$NAME: 8-Methylthiocaffeine +CH$NAME: 1,3,7-trimethyl-8-methylsulfanylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N4O2S +CH$EXACT_MASS: 240.068096624 +CH$SMILES: CSC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C +CH$IUPAC: InChI=1S/C9H12N4O2S/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3 +CH$LINK: PUBCHEM CID:94929 +CH$LINK: INCHIKEY BWSVUTTVMCSWHS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.040 min +MS$FOCUSED_ION: BASE_PEAK 241.0752 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-8910000000-0140e61803871b07e8ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0339 C3H4N+ 1 54.0338 1.57 + 55.0416 C3H5N+ 1 55.0417 -1.24 + 56.0496 C3H6N+ 1 56.0495 2.25 + 67.0291 C3H3N2+ 1 67.0291 -0.28 + 68.037 C3H4N2+ 1 68.0369 1.02 + 74.006 C2H4NS+ 1 74.0059 0.9 + 81.0447 C4H5N2+ 1 81.0447 -0.61 + 82.0526 C4H6N2+ 1 82.0525 0.46 + 83.0604 C4H7N2+ 1 83.0604 -0.06 + 84.9856 C2HN2S+ 1 84.9855 0.91 + 84.998 C3H3NS+ 1 84.9981 -0.65 + 88.0217 C3H6NS+ 1 88.0215 1.23 + 99.001 C3H3N2S+ 1 99.0011 -1.58 + 100.0091 C3H4N2S+ 1 100.009 0.82 + 100.0215 C4H6NS+ 1 100.0215 -0.73 + 108.0554 C5H6N3+ 1 108.0556 -1.92 + 109.0636 C5H7N3+ 1 109.0634 1.12 + 112.0089 C4H4N2S+ 1 112.009 -0.75 + 114.0245 C4H6N2S+ 1 114.0246 -0.64 + 115.0328 C4H7N2S+ 1 115.0324 2.89 + 124.0091 C5H4N2S+ 1 124.009 1.42 + 126.0123 C4H4N3S+ 1 126.012 2.17 + 136.0506 C6H6N3O+ 1 136.0505 0.2 + 137.058 C6H7N3O+ 1 137.0584 -2.91 + 140.0275 C5H6N3S+ 1 140.0277 -1.25 + 141.0356 C5H7N3S+ 1 141.0355 0.72 + 149.0826 C7H9N4+ 1 149.0822 2.96 + 154.0067 C5H4N3OS+ 1 154.007 -1.49 + 156.0593 C6H10N3S+ 1 156.059 1.73 + 167.0381 C6H7N4S+ 1 167.0386 -2.78 + 168.0223 C6H6N3OS+ 1 168.0226 -1.72 + 169.0304 C6H7N3OS+ 1 169.0304 -0.43 + 181.0544 C7H9N4S+ 1 181.0542 0.74 + 184.0536 C7H10N3OS+ 1 184.0539 -1.69 + 193.0721 C8H9N4O2+ 1 193.072 0.56 + 211.0283 C7H7N4O2S+ 1 211.0284 -0.35 + 225.0439 C8H9N4O2S+ 1 225.0441 -0.64 + 226.0522 C8H10N4O2S+ 1 226.0519 1.26 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 54.0339 1892002.6 31 + 55.0416 10886789 180 + 56.0496 2899301.2 48 + 67.0291 19964790 331 + 68.037 2989454.2 49 + 74.006 3057652.2 50 + 81.0447 1131985.8 18 + 82.0526 18847736 312 + 83.0604 60245200 999 + 84.9856 2834716.5 47 + 84.998 16770074 278 + 88.0217 2268293.5 37 + 99.001 1861382.2 30 + 100.0091 9022397 149 + 100.0215 21156762 350 + 108.0554 4017130 66 + 109.0636 2078604.9 34 + 112.0089 7149326.5 118 + 114.0245 11610080 192 + 115.0328 1872541.4 31 + 124.0091 1930075.6 32 + 126.0123 3960546 65 + 136.0506 6769415.5 112 + 137.058 1938152.4 32 + 140.0275 6992426.5 115 + 141.0356 8611607 142 + 149.0826 3857811 63 + 154.0067 6935382.5 115 + 156.0593 2793450.5 46 + 167.0381 1378022.1 22 + 168.0223 4586924.5 76 + 169.0304 24943044 413 + 181.0544 5390939.5 89 + 184.0536 1250272 20 + 193.0721 7835393.5 129 + 211.0283 2903830 48 + 225.0439 4053075.2 67 + 226.0522 11737021 194 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007507.txt b/Eawag/MSBNK-Eawag-EQ10007507.txt new file mode 100644 index 00000000000..9077e2e905e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007507.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Eawag-EQ10007507 +RECORD_TITLE: BI-8762; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100075 +CH$NAME: BI-8762 +CH$NAME: 8-Methylthiocaffeine +CH$NAME: 1,3,7-trimethyl-8-methylsulfanylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N4O2S +CH$EXACT_MASS: 240.068096624 +CH$SMILES: CSC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C +CH$IUPAC: InChI=1S/C9H12N4O2S/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3 +CH$LINK: PUBCHEM CID:94929 +CH$LINK: INCHIKEY BWSVUTTVMCSWHS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.040 min +MS$FOCUSED_ION: BASE_PEAK 241.0752 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lr-9200000000-8575cd793ffab3851d83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.27 + 55.0417 C3H5N+ 1 55.0417 0.56 + 56.0495 C3H6N+ 1 56.0495 0.48 + 57.9871 C2H2S+ 1 57.9872 -0.66 + 67.0291 C3H3N2+ 1 67.0291 -0.05 + 68.0367 C3H4N2+ 1 68.0369 -2.91 + 69.0447 C3H5N2+ 1 69.0447 0.29 + 69.9747 C2NS+ 1 69.9746 1.7 + 72.9981 C2H3NS+ 1 72.9981 0.44 + 74.0059 C2H4NS+ 1 74.0059 0.59 + 81.0448 C4H5N2+ 1 81.0447 0.33 + 82.0526 C4H6N2+ 1 82.0525 0.46 + 83.0603 C4H7N2+ 1 83.0604 -0.79 + 84.9855 C2HN2S+ 1 84.9855 0.28 + 84.9981 C3H3NS+ 1 84.9981 0.25 + 88.0215 C3H6NS+ 1 88.0215 -0.24 + 99.0012 C3H3N2S+ 1 99.0011 0.97 + 100.0092 C3H4N2S+ 1 100.009 2.42 + 100.0215 C4H6NS+ 1 100.0215 -0.96 + 108.0557 C5H6N3+ 1 108.0556 0.83 + 109.04 C5H5N2O+ 1 109.0396 3.06 + 112.0092 C4H4N2S+ 1 112.009 2.18 + 114.0245 C4H6N2S+ 1 114.0246 -1.11 + 126.0118 C4H4N3S+ 1 126.012 -1.94 + 136.0505 C6H6N3O+ 1 136.0505 -0.25 + 140.0278 C5H6N3S+ 1 140.0277 0.5 + 154.0069 C5H4N3OS+ 1 154.007 -0.3 + 168.0227 C6H6N3OS+ 1 168.0226 0.28 + 181.0548 C7H9N4S+ 2 181.0542 2.93 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 54.0338 5164741 86 + 55.0417 14818815 248 + 56.0495 3780692.5 63 + 57.9871 855191.4 14 + 67.0291 59655060 999 + 68.0367 4144576.8 69 + 69.0447 1641530.9 27 + 69.9747 2282779.8 38 + 72.9981 1390784.4 23 + 74.0059 10363105 173 + 81.0448 3641475.8 60 + 82.0526 8768649 146 + 83.0603 11719424 196 + 84.9855 15852714 265 + 84.9981 27953696 468 + 88.0215 1571519.8 26 + 99.0012 5652493.5 94 + 100.0092 6915098.5 115 + 100.0215 6923884 115 + 108.0557 3644485.5 61 + 109.04 1494717.1 25 + 112.0092 2538722 42 + 114.0245 4593949 76 + 126.0118 3722784.2 62 + 136.0505 4659728.5 78 + 140.0278 6644659.5 111 + 154.0069 4726649.5 79 + 168.0227 2059550 34 + 181.0548 1482162.5 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007508.txt b/Eawag/MSBNK-Eawag-EQ10007508.txt new file mode 100644 index 00000000000..e3cbcafcc48 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007508.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ10007508 +RECORD_TITLE: BI-8762; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100075 +CH$NAME: BI-8762 +CH$NAME: 8-Methylthiocaffeine +CH$NAME: 1,3,7-trimethyl-8-methylsulfanylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N4O2S +CH$EXACT_MASS: 240.068096624 +CH$SMILES: CSC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C +CH$IUPAC: InChI=1S/C9H12N4O2S/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3 +CH$LINK: PUBCHEM CID:94929 +CH$LINK: INCHIKEY BWSVUTTVMCSWHS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.040 min +MS$FOCUSED_ION: BASE_PEAK 241.0752 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-9000000000-96d656227ac61aab0377 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -1.12 + 55.0416 C3H5N+ 1 55.0417 -0.13 + 56.0495 C3H6N+ 1 56.0495 -0.4 + 57.9872 C2H2S+ 1 57.9872 1.12 + 58.995 C2H3S+ 1 58.995 -0.77 + 59.9902 CH2NS+ 1 59.9902 -0.26 + 67.0291 C3H3N2+ 1 67.0291 -0.17 + 68.037 C3H4N2+ 1 68.0369 2.03 + 69.0449 C3H5N2+ 1 69.0447 3.16 + 69.9744 C2NS+ 1 69.9746 -2.23 + 71.9902 C2H2NS+ 1 71.9902 -0.46 + 72.9979 C2H3NS+ 1 72.9981 -2.38 + 74.0059 C2H4NS+ 1 74.0059 -0.54 + 81.0448 C4H5N2+ 1 81.0447 0.99 + 82.0527 C4H6N2+ 1 82.0525 1.95 + 83.0602 C4H7N2+ 1 83.0604 -1.71 + 84.9855 C2HN2S+ 1 84.9855 0.1 + 84.9981 C3H3NS+ 1 84.9981 -0.2 + 99.0011 C3H3N2S+ 1 99.0011 -0.65 + 100.0088 C3H4N2S+ 1 100.009 -1.54 + 108.0558 C5H6N3+ 1 108.0556 1.32 + 114.0249 C4H6N2S+ 1 114.0246 2.1 + 126.0123 C4H4N3S+ 1 126.012 2.29 + 140.0281 C5H6N3S+ 1 140.0277 2.57 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 54.0338 7559824.5 99 + 55.0416 12136172 159 + 56.0495 2852528.8 37 + 57.9872 2162134.2 28 + 58.995 2056562.5 27 + 59.9902 1597030.8 20 + 67.0291 76029408 999 + 68.037 2770979 36 + 69.0449 1424983.1 18 + 69.9744 7684573.5 100 + 71.9902 2999197 39 + 72.9979 1190076.6 15 + 74.0059 17714690 232 + 81.0448 5076949.5 66 + 82.0527 3081866 40 + 83.0602 2171297 28 + 84.9855 20792506 273 + 84.9981 24363922 320 + 99.0011 5895964.5 77 + 100.0088 1880341.9 24 + 108.0558 1806938.6 23 + 114.0249 1983910.6 26 + 126.0123 3486465.2 45 + 140.0281 1633826.4 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007509.txt b/Eawag/MSBNK-Eawag-EQ10007509.txt new file mode 100644 index 00000000000..cb78776e08f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007509.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ10007509 +RECORD_TITLE: BI-8762; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100075 +CH$NAME: BI-8762 +CH$NAME: 8-Methylthiocaffeine +CH$NAME: 1,3,7-trimethyl-8-methylsulfanylpurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H12N4O2S +CH$EXACT_MASS: 240.068096624 +CH$SMILES: CSC1=NC2=C(N1C)C(=O)N(C)C(=O)N2C +CH$IUPAC: InChI=1S/C9H12N4O2S/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3 +CH$LINK: PUBCHEM CID:94929 +CH$LINK: INCHIKEY BWSVUTTVMCSWHS-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-267 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.040 min +MS$FOCUSED_ION: BASE_PEAK 241.0752 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0754 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-3d77bd764621150ffaab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -1.33 + 55.0416 C3H5N+ 1 55.0417 -1.65 + 56.0495 C3H6N+ 1 56.0495 -0.27 + 57.9873 C2H2S+ 1 57.9872 2.17 + 58.9951 C2H3S+ 1 58.995 1.36 + 59.9901 CH2NS+ 1 59.9902 -2.04 + 67.0291 C3H3N2+ 1 67.0291 -0.28 + 68.0369 C3H4N2+ 1 68.0369 0.01 + 69.0445 C3H5N2+ 1 69.0447 -3.58 + 69.9745 C2NS+ 1 69.9746 -1.57 + 71.9903 C2H2NS+ 1 71.9902 0.28 + 72.998 C2H3NS+ 1 72.9981 -0.4 + 74.0059 C2H4NS+ 1 74.0059 -0.23 + 81.0449 C4H5N2+ 1 81.0447 1.65 + 84.9854 C2HN2S+ 1 84.9855 -0.71 + 84.998 C3H3NS+ 1 84.9981 -0.83 + 99.0011 C3H3N2S+ 1 99.0011 -0.19 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 54.0338 6326842.5 106 + 55.0416 5609823 94 + 56.0495 1483853.6 25 + 57.9873 2076578.5 35 + 58.9951 1752165.2 29 + 59.9901 1297511.6 21 + 67.0291 59082060 999 + 68.0369 1660868.9 28 + 69.0445 1231129.6 20 + 69.9745 13734928 232 + 71.9903 3969378.5 67 + 72.998 1258925 21 + 74.0059 12315136 208 + 81.0449 2619626.8 44 + 84.9854 18001538 304 + 84.998 10336809 174 + 99.0011 2761821.8 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007701.txt b/Eawag/MSBNK-Eawag-EQ10007701.txt new file mode 100644 index 00000000000..fe80a61e0c4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007701.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10007701 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.896 min +MS$FOCUSED_ION: BASE_PEAK 396.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.2285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0009000000-8ec36aa12cc9761ed7a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 396.1706 C25H22N3O2+ 1 396.1707 -0.11 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 396.1706 312764096 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007702.txt b/Eawag/MSBNK-Eawag-EQ10007702.txt new file mode 100644 index 00000000000..61b78ae2fb8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007702.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ10007702 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.896 min +MS$FOCUSED_ION: BASE_PEAK 396.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.2285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0009000000-38cbd6dcf0c307248dc4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0494 C7H6N+ 1 104.0495 -1.16 + 222.0917 C15H12NO+ 1 222.0913 1.7 + 293.1285 C18H17N2O2+ 1 293.1285 0.09 + 353.1649 C24H21N2O+ 1 353.1648 0.22 + 396.1708 C25H22N3O2+ 1 396.1707 0.27 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 104.0494 1092157.2 4 + 222.0917 2953064.2 12 + 293.1285 22896508 93 + 353.1649 1483526.5 6 + 396.1708 244609696 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007703.txt b/Eawag/MSBNK-Eawag-EQ10007703.txt new file mode 100644 index 00000000000..8aa8fe82730 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007703.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ10007703 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.896 min +MS$FOCUSED_ION: BASE_PEAK 396.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.2285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0007-0194000000-f038c8da06012dcbff7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0445 C3H6NO+ 1 72.0444 1.26 + 104.0495 C7H6N+ 1 104.0495 0.01 + 193.0894 C14H11N+ 1 193.0886 4.05 + 194.0965 C14H12N+ 1 194.0964 0.35 + 195.0995 C9H13N3O2+ 1 195.1002 -3.89 + 204.0804 C15H10N+ 1 204.0808 -1.78 + 220.0757 C15H10NO+ 1 220.0757 -0.04 + 222.0914 C15H12NO+ 1 222.0913 0.19 + 248.0709 C16H10NO2+ 1 248.0706 1.01 + 265.1338 C17H17N2O+ 1 265.1335 0.88 + 293.1285 C18H17N2O2+ 1 293.1285 -0.01 + 325.1335 C22H17N2O+ 1 325.1335 -0.27 + 351.1125 C23H15N2O2+ 1 351.1128 -0.91 + 396.1708 C25H22N3O2+ 1 396.1707 0.27 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 72.0445 1208812.5 11 + 104.0495 13276266 131 + 193.0894 1053473.5 10 + 194.0965 16763235 165 + 195.0995 1591548.5 15 + 204.0804 1358914.1 13 + 220.0757 3340080.8 33 + 222.0914 40954536 404 + 248.0709 5321955 52 + 265.1338 5137542 50 + 293.1285 101065744 999 + 325.1335 3499967 34 + 351.1125 3613830.5 35 + 396.1708 64180356 634 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007704.txt b/Eawag/MSBNK-Eawag-EQ10007704.txt new file mode 100644 index 00000000000..b239fe8ba63 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007704.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ10007704 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.896 min +MS$FOCUSED_ION: BASE_PEAK 396.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.2285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fdo-0590000000-f4892034d238544fe8ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0445 C3H6NO+ 1 72.0444 1.16 + 90.0465 C7H6+ 1 90.0464 0.56 + 104.0495 C7H6N+ 1 104.0495 0.01 + 106.0654 C7H8N+ 1 106.0651 2.2 + 165.0703 C13H9+ 1 165.0699 2.53 + 167.0858 C13H11+ 1 167.0855 1.71 + 179.0855 C14H11+ 1 179.0855 -0.2 + 180.0807 C13H10N+ 1 180.0808 -0.59 + 192.0807 C14H10N+ 1 192.0808 -0.63 + 193.0883 C14H11N+ 1 193.0886 -1.72 + 194.0964 C14H12N+ 1 194.0964 -0.2 + 195.1002 C9H13N3O2+ 1 195.1002 0.1 + 204.0808 C15H10N+ 1 204.0808 0.09 + 205.0851 C10H11N3O2+ 1 205.0846 2.68 + 207.067 C14H9NO+ 2 207.0679 -3.96 + 220.076 C15H10NO+ 1 220.0757 1.62 + 221.0816 C13H9N4+ 1 221.0822 -2.44 + 222.0914 C15H12NO+ 1 222.0913 0.05 + 248.0706 C16H10NO2+ 1 248.0706 0.09 + 251.1183 C16H15N2O+ 1 251.1179 1.74 + 265.1343 C17H17N2O+ 1 265.1335 2.96 + 281.1191 C21H15N+ 1 281.1199 -2.84 + 293.1285 C18H17N2O2+ 1 293.1285 0.09 + 325.1338 C22H17N2O+ 1 325.1335 0.95 + 351.1116 C23H15N2O2+ 1 351.1128 -3.43 + 353.1656 C24H21N2O+ 1 353.1648 2.2 + 396.1697 C25H22N3O2+ 1 396.1707 -2.42 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 72.0445 3830468.5 85 + 90.0465 1236128.2 27 + 104.0495 29104050 651 + 106.0654 1051844.1 23 + 165.0703 1396911 31 + 167.0858 1662636.9 37 + 179.0855 2452970.5 54 + 180.0807 1021094.3 22 + 192.0807 2094757.2 46 + 193.0883 4245499 95 + 194.0964 38905652 871 + 195.1002 4132634.5 92 + 204.0808 10854994 243 + 205.0851 1349030.2 30 + 207.067 3304922.2 73 + 220.076 12574392 281 + 221.0816 3274324.5 73 + 222.0914 43850256 981 + 248.0706 6100859.5 136 + 251.1183 904973.2 20 + 265.1343 4231857.5 94 + 281.1191 2149947.8 48 + 293.1285 44622836 999 + 325.1338 1108846.6 24 + 351.1116 1030863.4 23 + 353.1656 6413374 143 + 396.1697 2635189 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007705.txt b/Eawag/MSBNK-Eawag-EQ10007705.txt new file mode 100644 index 00000000000..e949c6b2e38 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007705.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ10007705 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.896 min +MS$FOCUSED_ION: BASE_PEAK 396.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.2285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ukc-0960000000-ec1347699c810fea66e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0445 C3H6NO+ 1 72.0444 0.95 + 77.0386 C6H5+ 1 77.0386 0.09 + 90.0466 C7H6+ 1 90.0464 2.09 + 95.0489 C6H7O+ 1 95.0491 -2.71 + 104.0494 C7H6N+ 1 104.0495 -0.65 + 105.0531 C2H7N3O2+ 1 105.0533 -1.77 + 106.0649 C7H8N+ 1 106.0651 -2.47 + 152.0621 C12H8+ 1 152.0621 0.25 + 165.0694 C13H9+ 1 165.0699 -2.74 + 167.0861 C13H11+ 1 167.0855 3.54 + 177.0699 C14H9+ 1 177.0699 0.29 + 178.0776 C14H10+ 1 178.0777 -0.3 + 180.0809 C13H10N+ 1 180.0808 0.68 + 190.0646 C14H8N+ 1 190.0651 -2.6 + 192.0803 C14H10N+ 1 192.0808 -2.38 + 193.0885 C14H11N+ 1 193.0886 -0.53 + 194.0964 C14H12N+ 1 194.0964 -0.2 + 195.0998 C9H13N3O2+ 1 195.1002 -2.16 + 203.073 C15H9N+ 1 203.073 0.15 + 204.0807 C15H10N+ 1 204.0808 -0.28 + 205.0851 C10H11N3O2+ 1 205.0846 2.53 + 207.0681 C14H9NO+ 1 207.0679 1.05 + 218.0595 C15H8NO+ 2 218.06 -2.65 + 220.0757 C15H10NO+ 1 220.0757 0.24 + 221.0825 C13H9N4+ 2 221.0822 1.42 + 222.0911 C15H12NO+ 2 222.0913 -1.25 + 248.071 C16H10NO2+ 1 248.0706 1.75 + 251.1185 C16H15N2O+ 1 251.1179 2.35 + 265.1325 C17H17N2O+ 1 265.1335 -4.07 + 281.12 C21H15N+ 1 281.1199 0.2 + 293.1296 C18H17N2O2+ 1 293.1285 3.94 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 72.0445 2862782.8 102 + 77.0386 992544.1 35 + 90.0466 2036062.8 73 + 95.0489 864385.3 31 + 104.0494 27800480 999 + 105.0531 1254691.5 45 + 106.0649 1555358.6 55 + 152.0621 920818.2 33 + 165.0694 6242694 224 + 167.0861 1608518.6 57 + 177.0699 2458693 88 + 178.0776 1979228 71 + 180.0809 1832395 65 + 190.0646 888871.5 31 + 192.0803 4310836.5 154 + 193.0885 6958662 250 + 194.0964 23606720 848 + 195.0998 2090870 75 + 203.073 1598023.4 57 + 204.0807 11556050 415 + 205.0851 1543163.1 55 + 207.0681 3935890.5 141 + 218.0595 1199222.4 43 + 220.0757 10529650 378 + 221.0825 4500696 161 + 222.0911 14476537 520 + 248.071 1942845.1 69 + 251.1185 819746.6 29 + 265.1325 1281276.5 46 + 281.12 2637951 94 + 293.1296 3587443.8 128 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007706.txt b/Eawag/MSBNK-Eawag-EQ10007706.txt new file mode 100644 index 00000000000..b8e101c1d86 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007706.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ10007706 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.896 min +MS$FOCUSED_ION: BASE_PEAK 396.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.2285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udl-1930000000-4d404a3bf608a77e1a13 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 2.05 + 72.0444 C3H6NO+ 1 72.0444 0.63 + 77.0386 C6H5+ 1 77.0386 0.58 + 89.0386 C7H5+ 1 89.0386 -0.24 + 90.0463 C7H6+ 1 90.0464 -1.47 + 95.0492 C6H7O+ 1 95.0491 0.26 + 104.0495 C7H6N+ 1 104.0495 0.09 + 105.053 C2H7N3O2+ 1 105.0533 -2.64 + 106.0653 C7H8N+ 1 106.0651 1.41 + 152.0621 C12H8+ 1 152.0621 0.55 + 165.0698 C13H9+ 1 165.0699 -0.34 + 167.0863 C13H11+ 1 167.0855 4.54 + 176.0617 C14H8+ 1 176.0621 -2.15 + 177.0702 C14H9+ 1 177.0699 1.93 + 179.0729 C13H9N+ 1 179.073 -0.27 + 190.0652 C14H8N+ 1 190.0651 0.29 + 191.0721 C14H9N+ 1 191.073 -4.48 + 192.0809 C14H10N+ 1 192.0808 0.72 + 193.0885 C14H11N+ 1 193.0886 -0.61 + 194.0963 C14H12N+ 1 194.0964 -0.67 + 195.1 C9H13N3O2+ 1 195.1002 -0.91 + 203.0728 C15H9N+ 1 203.073 -0.82 + 204.0805 C15H10N+ 1 204.0808 -1.26 + 206.0595 C14H8NO+ 2 206.06 -2.66 + 207.0681 C14H9NO+ 1 207.0679 1.13 + 218.0603 C15H8NO+ 1 218.06 1.41 + 220.0758 C15H10NO+ 1 220.0757 0.45 + 221.0829 C13H9N4+ 2 221.0822 3.35 + 222.0913 C15H12NO+ 1 222.0913 -0.08 + 247.0863 C16H11N2O+ 1 247.0866 -1.37 + 281.119 C21H15N+ 1 281.1199 -3.16 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 53.0387 990148.4 34 + 72.0444 1329213.2 46 + 77.0386 2563380.8 89 + 89.0386 1274502.2 44 + 90.0463 3145060 110 + 95.0492 3194036.5 111 + 104.0495 28554970 999 + 105.053 1206053.5 42 + 106.0653 1528628 53 + 152.0621 2127387.2 74 + 165.0698 19064820 666 + 167.0863 1840103.2 64 + 176.0617 1476639 51 + 177.0702 2006541.9 70 + 179.0729 1861399.5 65 + 190.0652 4043961.2 141 + 191.0721 3058331.5 106 + 192.0809 6754599.5 236 + 193.0885 9693391 339 + 194.0963 13808200 483 + 195.1 1773019.1 62 + 203.0728 4187160.2 146 + 204.0805 9713379 339 + 206.0595 1323023.6 46 + 207.0681 3813237.2 133 + 218.0603 780877.8 27 + 220.0758 7638449 267 + 221.0829 4074344 142 + 222.0913 3354839.5 117 + 247.0863 673091 23 + 281.119 1396356.8 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007707.txt b/Eawag/MSBNK-Eawag-EQ10007707.txt new file mode 100644 index 00000000000..0412b0f077a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007707.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ10007707 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.896 min +MS$FOCUSED_ION: BASE_PEAK 396.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.2285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gbc-2900000000-31bd730ddf2c684d6636 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.35 + 53.0386 C4H5+ 1 53.0386 1.12 + 77.0386 C6H5+ 1 77.0386 -0.31 + 89.0386 C7H5+ 1 89.0386 -0.24 + 90.0463 C7H6+ 1 90.0464 -1.13 + 91.0545 C7H7+ 1 91.0542 2.94 + 95.0491 C6H7O+ 1 95.0491 -0.47 + 104.0494 C7H6N+ 1 104.0495 -0.57 + 105.0447 C6H5N2+ 1 105.0447 -0.67 + 106.0655 C7H8N+ 1 106.0651 3.28 + 115.0542 C9H7+ 1 115.0542 -0.55 + 116.0491 C8H6N+ 1 116.0495 -3.07 + 128.0623 C10H8+ 1 128.0621 1.55 + 139.0549 C11H7+ 1 139.0542 4.59 + 140.0496 C10H6N+ 1 140.0495 0.56 + 151.0542 C12H7+ 1 151.0542 -0.47 + 152.0622 C12H8+ 1 152.0621 0.65 + 163.0543 C13H7+ 1 163.0542 0.56 + 165.0699 C13H9+ 1 165.0699 0.03 + 167.0723 C12H9N+ 1 167.073 -3.75 + 169.0648 C12H9O+ 1 169.0648 -0.03 + 176.0623 C14H8+ 1 176.0621 1.23 + 179.0724 C13H9N+ 1 179.073 -3.33 + 180.0809 C13H10N+ 1 180.0808 0.93 + 190.0651 C14H8N+ 1 190.0651 0.05 + 191.0724 C14H9N+ 1 191.073 -2.73 + 192.0806 C14H10N+ 1 192.0808 -0.79 + 193.0881 C14H11N+ 1 193.0886 -2.74 + 194.0957 C14H12N+ 1 194.0964 -3.97 + 203.0732 C15H9N+ 1 203.073 1.28 + 204.0804 C15H10N+ 1 204.0808 -1.63 + 206.0603 C14H8NO+ 1 206.06 1.49 + 220.076 C15H10NO+ 1 220.0757 1.42 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 51.0229 1658548.2 60 + 53.0386 1392203 50 + 77.0386 8381046.5 305 + 89.0386 4687796 171 + 90.0463 3367654.5 122 + 91.0545 860047.1 31 + 95.0491 7186584 262 + 104.0494 12660782 461 + 105.0447 2385240.8 87 + 106.0655 833373.2 30 + 115.0542 1064605.5 38 + 116.0491 686077.6 25 + 128.0623 706773.8 25 + 139.0549 1104437.5 40 + 140.0496 640876 23 + 151.0542 991933.7 36 + 152.0622 5282301 192 + 163.0543 1734920 63 + 165.0699 27379694 999 + 167.0723 5055647 184 + 169.0648 572400.8 20 + 176.0623 3444331.5 125 + 179.0724 1861137.1 67 + 180.0809 1934387.6 70 + 190.0651 9458840 345 + 191.0724 7304770.5 266 + 192.0806 8270201 301 + 193.0881 5626203 205 + 194.0957 778191.8 28 + 203.0732 2716359 99 + 204.0804 1801272.6 65 + 206.0603 1822696.4 66 + 220.076 1638046.2 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007708.txt b/Eawag/MSBNK-Eawag-EQ10007708.txt new file mode 100644 index 00000000000..31ce664eb20 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007708.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ10007708 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.896 min +MS$FOCUSED_ION: BASE_PEAK 396.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.2285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gdl-4900000000-9f202727f26855433e12 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.25 + 53.0385 C4H5+ 1 53.0386 -0.54 + 63.023 C5H3+ 1 63.0229 0.56 + 65.0386 C5H5+ 1 65.0386 -0.03 + 77.0386 C6H5+ 1 77.0386 -0.11 + 89.0386 C7H5+ 1 89.0386 -0.07 + 90.0466 C7H6+ 1 90.0464 1.66 + 91.0544 C7H7+ 1 91.0542 2.35 + 95.0492 C6H7O+ 1 95.0491 0.1 + 104.0498 C7H6N+ 1 104.0495 2.8 + 105.0445 C6H5N2+ 1 105.0447 -1.83 + 115.0541 C9H7+ 1 115.0542 -1.14 + 128.0624 C10H8+ 1 128.0621 2.98 + 139.0539 C11H7+ 1 139.0542 -2.21 + 140.0495 C10H6N+ 1 140.0495 0.01 + 150.0468 C12H6+ 1 150.0464 2.46 + 151.0541 C12H7+ 1 151.0542 -0.67 + 152.0619 C12H8+ 1 152.0621 -1.25 + 163.0544 C13H7+ 1 163.0542 0.84 + 165.0699 C13H9+ 1 165.0699 -0.15 + 167.0735 C12H9N+ 1 167.073 3.55 + 169.0648 C12H9O+ 1 169.0648 -0.12 + 176.062 C14H8+ 1 176.0621 -0.07 + 190.0652 C14H8N+ 1 190.0651 0.53 + 191.0728 C14H9N+ 1 191.073 -0.73 + 192.0802 C14H10N+ 1 192.0808 -3.09 + 203.073 C15H9N+ 1 203.073 0 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 51.0229 5452399 311 + 53.0385 2714299.2 155 + 63.023 1413196.4 80 + 65.0386 565726.2 32 + 77.0386 11099655 634 + 89.0386 8044819.5 459 + 90.0466 1555731.2 88 + 91.0544 894030.1 51 + 95.0492 8357852.5 477 + 104.0498 3811275 217 + 105.0445 2252228 128 + 115.0541 3740303.2 213 + 128.0624 983433.6 56 + 139.0539 3607337.2 206 + 140.0495 1787689.4 102 + 150.0468 1419769.4 81 + 151.0541 2086001.5 119 + 152.0619 6704217 383 + 163.0544 7992560 456 + 165.0699 17476396 999 + 167.0735 2939728 168 + 169.0648 2248436 128 + 176.062 4406925.5 251 + 190.0652 10935957 625 + 191.0728 6522460.5 372 + 192.0802 2373718 135 + 203.073 756121.9 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007709.txt b/Eawag/MSBNK-Eawag-EQ10007709.txt new file mode 100644 index 00000000000..4590de3ab67 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007709.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10007709 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.896 min +MS$FOCUSED_ION: BASE_PEAK 396.1704 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.2285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0hii-5900000000-278462985242a0a5f21d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.14 + 53.0386 C4H5+ 1 53.0386 -0.39 + 63.023 C5H3+ 1 63.0229 1.22 + 65.0385 C5H5+ 1 65.0386 -0.5 + 77.0385 C6H5+ 1 77.0386 -0.8 + 89.0385 C7H5+ 1 89.0386 -0.33 + 91.054 C7H7+ 1 91.0542 -2.26 + 95.0491 C6H7O+ 1 95.0491 -0.23 + 104.0496 C7H6N+ 1 104.0495 1.33 + 105.0449 C6H5N2+ 1 105.0447 2.02 + 113.0384 C9H5+ 1 113.0386 -1.26 + 115.0542 C9H7+ 1 115.0542 -0.55 + 139.0543 C11H7+ 1 139.0542 0.42 + 150.0465 C12H6+ 1 150.0464 0.33 + 151.0538 C12H7+ 1 151.0542 -2.89 + 152.0621 C12H8+ 1 152.0621 0.35 + 163.0541 C13H7+ 1 163.0542 -0.56 + 165.07 C13H9+ 1 165.0699 0.59 + 169.0648 C12H9O+ 1 169.0648 0.15 + 190.0648 C14H8N+ 1 190.0651 -1.79 + 191.0727 C14H9N+ 1 191.073 -1.13 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 51.0229 7951225 615 + 53.0386 2001552.1 154 + 63.023 3625218.8 280 + 65.0385 1526928.5 118 + 77.0385 8178533.5 633 + 89.0385 9109070 705 + 91.054 1045425 80 + 95.0491 6951621 538 + 104.0496 900973 69 + 105.0449 2698944.8 208 + 113.0384 1641871 127 + 115.0542 7388870 572 + 139.0543 6445896.5 499 + 150.0465 4253090.5 329 + 151.0538 1692593.4 131 + 152.0621 4388745 339 + 163.0541 12902092 999 + 165.07 7030003.5 544 + 169.0648 3052991 236 + 190.0648 7463894 577 + 191.0727 3258471.2 252 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007751.txt b/Eawag/MSBNK-Eawag-EQ10007751.txt new file mode 100644 index 00000000000..3fc8be66400 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007751.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10007751 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-469 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.885 min +MS$FOCUSED_ION: BASE_PEAK 439.2139 +MS$FOCUSED_ION: PRECURSOR_M/Z 439.2139 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000900000-7dc7e46474f1f572770c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 439.2141 C27H27N4O2- 1 439.2139 0.41 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 439.2141 46432240 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007752.txt b/Eawag/MSBNK-Eawag-EQ10007752.txt new file mode 100644 index 00000000000..27e9bfef12d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007752.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10007752 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-469 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.885 min +MS$FOCUSED_ION: BASE_PEAK 439.2139 +MS$FOCUSED_ION: PRECURSOR_M/Z 439.2139 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000900000-b1e3d6d0a31f63316a25 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 324.1278 C22H16N2O- 1 324.1268 3.01 + 380.1415 C24H18N3O2- 1 380.1405 2.89 + 395.1639 C25H21N3O2- 1 395.1639 0.01 + 439.2142 C27H27N4O2- 1 439.2139 0.48 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 324.1278 156182.3 4 + 380.1415 74787.9 2 + 395.1639 2800433.2 78 + 439.2142 35768812 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007753.txt b/Eawag/MSBNK-Eawag-EQ10007753.txt new file mode 100644 index 00000000000..d67146b8362 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007753.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10007753 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-469 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.885 min +MS$FOCUSED_ION: BASE_PEAK 439.2139 +MS$FOCUSED_ION: PRECURSOR_M/Z 439.2139 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0072-0009200000-57ce0a547ea4be8229b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0609 C7H8NO- 1 122.0611 -1.99 + 149.1079 C9H13N2- 1 149.1084 -3.4 + 192.0817 C14H10N- 1 192.0819 -0.93 + 223.0639 C14H9NO2- 1 223.0639 -0.03 + 261.1033 C17H13N2O- 1 261.1033 0.04 + 263.1187 C17H15N2O- 1 263.119 -1.21 + 291.114 C18H15N2O2- 1 291.1139 0.2 + 324.1267 C22H16N2O- 1 324.1268 -0.28 + 327.1137 C21H15N2O2- 1 327.1139 -0.73 + 338.1427 C23H18N2O- 1 338.1425 0.78 + 351.1513 C24H19N2O- 1 351.1503 3.01 + 380.1406 C24H18N3O2- 1 380.1405 0.48 + 394.1561 C25H20N3O2- 1 394.1561 0.04 + 395.1637 C25H21N3O2- 1 395.1639 -0.6 + 439.2141 C27H27N4O2- 1 439.2139 0.34 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 122.0609 69076.2 6 + 149.1079 153224.9 15 + 192.0817 254365 25 + 223.0639 674580.2 66 + 261.1033 46832.6 4 + 263.1187 647155.3 63 + 291.114 92713.5 9 + 324.1267 5978546.5 590 + 327.1137 90961 8 + 338.1427 446602.6 44 + 351.1513 212735.1 21 + 380.1406 2745218.2 271 + 394.1561 3178546.2 313 + 395.1637 10114623 999 + 439.2141 5444434 537 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007754.txt b/Eawag/MSBNK-Eawag-EQ10007754.txt new file mode 100644 index 00000000000..b109623326c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007754.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ10007754 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-469 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.885 min +MS$FOCUSED_ION: BASE_PEAK 439.2139 +MS$FOCUSED_ION: PRECURSOR_M/Z 439.2139 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0119000000-763f17ff7aa8dc4b8e7c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0505 C7H6N- 1 104.0506 -0.67 + 106.0664 C7H8N- 1 106.0662 1.86 + 122.0613 C7H8NO- 1 122.0611 1.45 + 149.1082 C9H13N2- 1 149.1084 -1.56 + 191.0737 C14H9N- 1 191.074 -1.59 + 192.0817 C14H10N- 1 192.0819 -0.85 + 202.0749 C11H10N2O2- 1 202.0748 0.57 + 220.0763 C15H10NO- 2 220.0768 -2.25 + 223.0636 C14H9NO2- 2 223.0639 -1.06 + 227.0702 C12H9N3O2- 1 227.07 0.84 + 228.0776 C12H10N3O2- 1 228.0779 -1.09 + 247.087 C16H11N2O- 1 247.0877 -2.61 + 261.1032 C17H13N2O- 1 261.1033 -0.42 + 263.1192 C17H15N2O- 1 263.119 0.65 + 291.1144 C18H15N2O2- 1 291.1139 1.56 + 309.1406 C22H17N2- 1 309.1397 2.82 + 323.119 C22H15N2O- 1 323.119 0.04 + 324.1268 C22H16N2O- 1 324.1268 0.1 + 327.1152 C21H15N2O2- 1 327.1139 4.12 + 337.1348 C23H17N2O- 1 337.1346 0.36 + 338.1421 C23H18N2O- 1 338.1425 -1.11 + 350.1304 C25H18O2- 2 350.1312 -2.34 + 351.1498 C24H19N2O- 1 351.1503 -1.33 + 380.1404 C24H18N3O2- 1 380.1405 0 + 394.1562 C25H20N3O2- 1 394.1561 0.35 + 395.1635 C25H21N3O2- 1 395.1639 -1.07 + 423.1834 C26H23N4O2- 1 423.1826 1.82 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 104.0505 75491.1 11 + 106.0664 207997.8 30 + 122.0613 192136.2 28 + 149.1082 108454.2 16 + 191.0737 156476.9 23 + 192.0817 915339.4 135 + 202.0749 77752.6 11 + 220.0763 265270.8 39 + 223.0636 566607.8 84 + 227.0702 259855.3 38 + 228.0776 173083.4 25 + 247.087 151955.1 22 + 261.1032 192007.8 28 + 263.1192 635639.6 94 + 291.1144 326767.7 48 + 309.1406 59174.2 8 + 323.119 251012.3 37 + 324.1268 6726927 999 + 327.1152 50216.9 7 + 337.1348 275967.7 40 + 338.1421 252892.9 37 + 350.1304 80028.5 11 + 351.1498 277712.1 41 + 380.1404 2358615 350 + 394.1562 1914592.1 284 + 395.1635 957897.3 142 + 423.1834 119992.1 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007755.txt b/Eawag/MSBNK-Eawag-EQ10007755.txt new file mode 100644 index 00000000000..8ea6358b2db --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007755.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ10007755 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-469 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.885 min +MS$FOCUSED_ION: BASE_PEAK 439.2139 +MS$FOCUSED_ION: PRECURSOR_M/Z 439.2139 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dl-0976000000-83aeab364c0423540d16 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0509 C7H6N- 1 104.0506 3.43 + 106.0662 C7H8N- 1 106.0662 -0.29 + 122.0613 C7H8NO- 1 122.0611 1.32 + 131.038 C8H5NO- 1 131.0377 2.66 + 156.0332 C9H4N2O- 1 156.0329 1.53 + 157.0409 C9H5N2O- 1 157.0407 1.16 + 190.067 C14H8N- 1 190.0662 4.32 + 191.0737 C14H9N- 1 191.074 -1.59 + 192.0818 C14H10N- 1 192.0819 -0.38 + 193.0863 C9H11N3O2- 1 193.0857 3.49 + 202.0752 C11H10N2O2- 1 202.0748 1.85 + 217.078 C15H9N2- 1 217.0771 3.91 + 220.077 C15H10NO- 1 220.0768 1.14 + 223.0644 C14H9NO2- 1 223.0639 2.36 + 227.0699 C12H9N3O2- 1 227.07 -0.43 + 228.0778 C12H10N3O2- 1 228.0779 -0.29 + 246.0802 C16H10N2O- 1 246.0799 1.21 + 247.088 C16H11N2O- 1 247.0877 1.09 + 261.1034 C17H13N2O- 1 261.1033 0.39 + 263.1189 C17H15N2O- 1 263.119 -0.4 + 291.1146 C18H15N2O2- 1 291.1139 2.3 + 309.1408 C22H17N2- 1 309.1397 3.51 + 323.1193 C22H15N2O- 1 323.119 0.89 + 324.1269 C22H16N2O- 1 324.1268 0.38 + 350.1318 C25H18O2- 1 350.1312 1.5 + 380.1407 C24H18N3O2- 1 380.1405 0.72 + 394.1569 C25H20N3O2- 1 394.1561 1.98 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 104.0509 73539.5 60 + 106.0662 575396.4 474 + 122.0613 194884 160 + 131.038 68139.1 56 + 156.0332 56533.9 46 + 157.0409 145712.4 120 + 190.067 112115.5 92 + 191.0737 245472.3 202 + 192.0818 1210302.9 999 + 193.0863 57150.4 47 + 202.0752 94232.6 77 + 217.078 84121.8 69 + 220.077 296565.6 244 + 223.0644 125334.8 103 + 227.0699 295168 243 + 228.0778 489050.7 403 + 246.0802 57836.1 47 + 247.088 127901.3 105 + 261.1034 126417.8 104 + 263.1189 203403.9 167 + 291.1146 256758.8 211 + 309.1408 56135.8 46 + 323.1193 280251.8 231 + 324.1269 1156107 954 + 350.1318 101740.7 83 + 380.1407 225842 186 + 394.1569 204322.5 168 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007756.txt b/Eawag/MSBNK-Eawag-EQ10007756.txt new file mode 100644 index 00000000000..150661164d9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007756.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10007756 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-469 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.885 min +MS$FOCUSED_ION: BASE_PEAK 439.2139 +MS$FOCUSED_ION: PRECURSOR_M/Z 439.2139 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-052f-0930000000-15448fe70a0533280f86 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0503 C7H6N- 1 104.0506 -2.28 + 106.0663 C7H8N- 1 106.0662 0.79 + 117.0458 C7H5N2- 1 117.0458 0.06 + 122.0612 C7H8NO- 1 122.0611 0.76 + 131.0382 C8H5NO- 1 131.0377 4.41 + 132.045 C8H6NO- 1 132.0455 -3.36 + 133.0772 C8H9N2- 1 133.0771 0.75 + 156.0328 C9H4N2O- 1 156.0329 -0.81 + 157.0408 C9H5N2O- 1 157.0407 0.48 + 190.0669 C14H8N- 1 190.0662 3.44 + 191.0742 C14H9N- 1 191.074 0.72 + 192.0818 C14H10N- 1 192.0819 -0.22 + 200.0464 C10H6N3O2- 1 200.0466 -0.58 + 217.0778 C15H9N2- 1 217.0771 3.07 + 220.0769 C15H10NO- 1 220.0768 0.45 + 227.0702 C12H9N3O2- 1 227.07 0.58 + 228.0773 C12H10N3O2- 1 228.0779 -2.23 + 246.0795 C16H10N2O- 1 246.0799 -1.27 + 247.0874 C16H11N2O- 1 247.0877 -1.19 + 323.1199 C22H15N2O- 1 323.119 2.78 + 324.1279 C22H16N2O- 1 324.1268 3.3 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 104.0503 84779.8 85 + 106.0663 714837.8 716 + 117.0458 58369.8 58 + 122.0612 168324.2 168 + 131.0382 90044.6 90 + 132.045 43630 43 + 133.0772 80596.5 80 + 156.0328 196892.5 197 + 157.0408 357057.3 358 + 190.0669 224221.9 224 + 191.0742 277546.8 278 + 192.0818 996268.3 999 + 200.0464 73661.5 73 + 217.0778 174560.4 175 + 220.0769 180016.2 180 + 227.0702 229387.7 230 + 228.0773 390992.7 392 + 246.0795 52316.6 52 + 247.0874 101800.2 102 + 323.1199 122633.3 122 + 324.1279 133340.3 133 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007757.txt b/Eawag/MSBNK-Eawag-EQ10007757.txt new file mode 100644 index 00000000000..b8c8f3fab72 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007757.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10007757 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-469 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.885 min +MS$FOCUSED_ION: BASE_PEAK 439.2139 +MS$FOCUSED_ION: PRECURSOR_M/Z 439.2139 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4l-0900000000-282a1e9fd3a02f084f66 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0662 C7H8N- 1 106.0662 -0.65 + 114.0349 C8H4N- 1 114.0349 -0.43 + 117.0455 C7H5N2- 1 117.0458 -3.13 + 122.0616 C7H8NO- 1 122.0611 4.01 + 156.0332 C9H4N2O- 1 156.0329 1.53 + 157.0408 C9H5N2O- 1 157.0407 0.09 + 190.0661 C14H8N- 1 190.0662 -0.57 + 191.0738 C14H9N- 1 191.074 -1.35 + 192.0821 C14H10N- 1 192.0819 1.37 + 217.0774 C15H9N2- 1 217.0771 1.1 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 106.0662 394497.1 994 + 114.0349 61418.6 154 + 117.0455 179941.6 453 + 122.0616 92589.1 233 + 156.0332 333660.1 840 + 157.0408 384790.9 969 + 190.0661 396478 999 + 191.0738 63863.3 160 + 192.0821 380837.8 959 + 217.0774 110553.6 278 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007758.txt b/Eawag/MSBNK-Eawag-EQ10007758.txt new file mode 100644 index 00000000000..067cd1419db --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007758.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10007758 +RECORD_TITLE: BI-4659; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100077 +CH$NAME: BI-4659 +CH$NAME: CID 11662159 +CH$NAME: (3Z)-3-[[4-[(dimethylamino)methyl]anilino]-phenylmethylidene]-N-ethyl-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H28N4O2 +CH$EXACT_MASS: 440.221226136 +CH$SMILES: CCNC(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2=CC=C(CN(C)C)C=C2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,29H,4,17H2,1-3H3,(H,28,32)(H,30,33)/b25-24- +CH$LINK: PUBCHEM CID:11662159 +CH$LINK: INCHIKEY YLJGNMFEAJARMT-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-469 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.885 min +MS$FOCUSED_ION: BASE_PEAK 439.2139 +MS$FOCUSED_ION: PRECURSOR_M/Z 439.2139 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0aou-0900000000-1af22bd7797d833e7a28 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0666 C7H8N- 1 106.0662 3.3 + 114.0353 C8H4N- 1 114.0349 3.05 + 116.0511 C8H6N- 1 116.0506 4.97 + 117.046 C7H5N2- 1 117.0458 1.3 + 156.0331 C9H4N2O- 1 156.0329 0.95 + 157.0403 C9H5N2O- 1 157.0407 -2.63 + 190.0662 C14H8N- 1 190.0662 -0.17 + 192.0819 C14H10N- 1 192.0819 -0.06 + 217.0772 C15H9N2- 1 217.0771 0.54 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 106.0666 104364.8 424 + 114.0353 51739.5 210 + 116.0511 42706.2 173 + 117.046 186040.8 757 + 156.0331 245489.4 999 + 157.0403 52796 214 + 190.0662 233469 950 + 192.0819 67258.6 273 + 217.0772 35011.5 142 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007801.txt b/Eawag/MSBNK-Eawag-EQ10007801.txt new file mode 100644 index 00000000000..1c7cc09b72c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007801.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10007801 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.645 min +MS$FOCUSED_ION: BASE_PEAK 447.1661 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0010900000-0004c0126437bc10c6c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.06 C8H8NO+ 1 134.06 0.03 + 296.1028 C16H14N3O3+ 1 296.103 -0.61 + 314.1134 C16H16N3O4+ 2 314.1135 -0.35 + 328.1288 C17H18N3O4+ 1 328.1292 -1.21 + 404.1612 C23H22N3O4+ 1 404.1605 1.67 + 430.1398 C24H20N3O5+ 1 430.1397 0.09 + 447.1661 C24H23N4O5+ 1 447.1663 -0.35 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 134.06 397982.5 15 + 296.1028 3376527 130 + 314.1134 2604596.5 100 + 328.1288 151382.4 5 + 404.1612 448451.8 17 + 430.1398 325762.7 12 + 447.1661 25853222 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007802.txt b/Eawag/MSBNK-Eawag-EQ10007802.txt new file mode 100644 index 00000000000..5fc26e78410 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007802.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10007802 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.645 min +MS$FOCUSED_ION: BASE_PEAK 447.1661 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ot-0197000000-64755516e4c1836dd046 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.06 C8H8NO+ 1 134.06 -0.31 + 135.0439 C8H7O2+ 1 135.0441 -0.94 + 250.0611 C14H8N3O2+ 1 250.0611 -0.05 + 268.0713 C14H10N3O3+ 1 268.0717 -1.46 + 286.0819 C14H12N3O4+ 1 286.0822 -1.03 + 296.1028 C16H14N3O3+ 2 296.103 -0.4 + 314.1135 C16H16N3O4+ 2 314.1135 0.04 + 328.1291 C17H18N3O4+ 2 328.1292 -0.19 + 404.1604 C23H22N3O4+ 1 404.1605 -0.15 + 430.1399 C24H20N3O5+ 1 430.1397 0.31 + 447.1664 C24H23N4O5+ 1 447.1663 0.13 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 134.06 988492.1 66 + 135.0439 1395463 93 + 250.0611 419781 28 + 268.0713 423626.6 28 + 286.0819 130740.5 8 + 296.1028 14953649 999 + 314.1135 12304211 822 + 328.1291 863712.6 57 + 404.1604 842215.8 56 + 430.1399 254641.5 17 + 447.1664 316598 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007803.txt b/Eawag/MSBNK-Eawag-EQ10007803.txt new file mode 100644 index 00000000000..9f9d3178300 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007803.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ10007803 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.645 min +MS$FOCUSED_ION: BASE_PEAK 447.1661 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0i0a-0192000000-ac31a1073d573b670761 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0493 C7H7O+ 1 107.0491 1.18 + 134.0602 C8H8NO+ 1 134.06 1.05 + 135.0441 C8H7O2+ 1 135.0441 -0.03 + 222.0671 C13H8N3O+ 2 222.0662 4.27 + 240.0776 C13H10N3O2+ 2 240.0768 3.57 + 250.0611 C14H8N3O2+ 1 250.0611 0.14 + 268.0716 C14H10N3O3+ 1 268.0717 -0.21 + 282.0868 C15H12N3O3+ 1 282.0873 -1.67 + 286.0821 C14H12N3O4+ 2 286.0822 -0.29 + 287.0844 C23H11+ 1 287.0855 -4 + 296.1029 C16H14N3O3+ 2 296.103 -0.3 + 314.1135 C16H16N3O4+ 2 314.1135 -0.16 + 328.1282 C17H18N3O4+ 1 328.1292 -2.88 + 376.1307 C21H18N3O4+ 3 376.1292 3.96 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 107.0493 340634.1 45 + 134.0602 563866.1 76 + 135.0441 1926134.2 259 + 222.0671 78168.9 10 + 240.0776 113975.6 15 + 250.0611 7175781.5 968 + 268.0716 7405124.5 999 + 282.0868 330916.5 44 + 286.0821 2450857.5 330 + 287.0844 100278.2 13 + 296.1029 6340111 855 + 314.1135 5548870.5 748 + 328.1282 290669.6 39 + 376.1307 138637.5 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007804.txt b/Eawag/MSBNK-Eawag-EQ10007804.txt new file mode 100644 index 00000000000..42c90165801 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007804.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ10007804 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.645 min +MS$FOCUSED_ION: BASE_PEAK 447.1661 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0190000000-c654651200272111d845 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0331 C7H5O+ 1 105.0335 -3.69 + 107.0491 C7H7O+ 1 107.0491 -0.39 + 134.06 C8H8NO+ 1 134.06 -0.54 + 135.0439 C8H7O2+ 1 135.0441 -1.39 + 140.0494 C10H6N+ 1 140.0495 -0.86 + 167.0605 C11H7N2+ 1 167.0604 0.46 + 181.04 C11H5N2O+ 1 181.0396 2.1 + 199.0501 C11H7N2O2+ 1 199.0502 -0.63 + 222.0662 C13H8N3O+ 1 222.0662 -0.06 + 240.0768 C13H10N3O2+ 1 240.0768 0.01 + 250.0611 C14H8N3O2+ 1 250.0611 -0.05 + 254.0921 C14H12N3O2+ 1 254.0924 -1.02 + 268.0716 C14H10N3O3+ 1 268.0717 -0.21 + 282.087 C15H12N3O3+ 1 282.0873 -1.13 + 286.0823 C14H12N3O4+ 2 286.0822 0.14 + 287.0854 C23H11+ 1 287.0855 -0.39 + 296.1028 C16H14N3O3+ 1 296.103 -0.51 + 314.1123 C16H16N3O4+ 1 314.1135 -3.85 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 105.0331 57213.5 5 + 107.0491 1240564.4 121 + 134.06 230204.5 22 + 135.0439 1385121 135 + 140.0494 470059.7 45 + 167.0605 70800.6 6 + 181.04 247313.2 24 + 199.0501 420581.4 41 + 222.0662 1362943.5 133 + 240.0768 1637867.4 160 + 250.0611 9851590 963 + 254.0921 69846.8 6 + 268.0716 10216045 999 + 282.087 521305.8 50 + 286.0823 2639303.8 258 + 287.0854 103178.1 10 + 296.1028 551285.8 53 + 314.1123 357990.7 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007805.txt b/Eawag/MSBNK-Eawag-EQ10007805.txt new file mode 100644 index 00000000000..d9698c7b1da --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007805.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ10007805 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.645 min +MS$FOCUSED_ION: BASE_PEAK 447.1661 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fxx-0490000000-3f2d97aac48960a52123 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0541 C6H7+ 1 79.0542 -1.94 + 89.0384 C7H5+ 1 89.0386 -2.13 + 95.049 C6H7O+ 1 95.0491 -1.03 + 105.0333 C7H5O+ 1 105.0335 -1.51 + 107.0491 C7H7O+ 1 107.0491 -0.17 + 134.0598 C8H8NO+ 1 134.06 -2.02 + 135.044 C8H7O2+ 1 135.0441 -0.15 + 139.0542 C11H7+ 1 139.0542 -0.13 + 140.0494 C10H6N+ 1 140.0495 -0.21 + 153.0448 C10H5N2+ 1 153.0447 0.5 + 155.06 C10H7N2+ 1 155.0604 -2.73 + 165.0441 C11H5N2+ 1 165.0447 -4 + 167.06 C11H7N2+ 1 167.0604 -2.09 + 171.055 C10H7N2O+ 1 171.0553 -1.57 + 181.0392 C11H5N2O+ 1 181.0396 -2.53 + 182.0426 C6H6N4O3+ 1 182.0434 -4.38 + 193.0636 C12H7N3+ 1 193.0634 0.92 + 194.0706 C12H8N3+ 1 194.0713 -3.24 + 199.0502 C11H7N2O2+ 1 199.0502 0.21 + 207.0422 C12H5N3O+ 1 207.0427 -2.38 + 222.0662 C13H8N3O+ 1 222.0662 0.01 + 240.0768 C13H10N3O2+ 1 240.0768 0.08 + 250.0612 C14H8N3O2+ 1 250.0611 0.26 + 254.0929 C14H12N3O2+ 2 254.0924 2.04 + 268.0717 C14H10N3O3+ 2 268.0717 0.02 + 282.0871 C15H12N3O3+ 1 282.0873 -0.91 + 286.082 C14H12N3O4+ 1 286.0822 -0.93 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 79.0541 99353.4 16 + 89.0384 86105.4 13 + 95.049 37382.9 6 + 105.0333 89413.2 14 + 107.0491 1898909.8 305 + 134.0598 78523.1 12 + 135.044 749588.1 120 + 139.0542 81772.4 13 + 140.0494 2586310.5 416 + 153.0448 690158.4 111 + 155.06 44699.2 7 + 165.0441 187853.9 30 + 167.06 439674.7 70 + 171.055 370015.4 59 + 181.0392 1642896.1 264 + 182.0426 57787 9 + 193.0636 281369.9 45 + 194.0706 314746.6 50 + 199.0502 961218.2 154 + 207.0422 50056 8 + 222.0662 3248195.8 523 + 240.0768 3683405.2 593 + 250.0612 5235539.5 843 + 254.0929 204548 32 + 268.0717 6199584.5 999 + 282.0871 291769.8 47 + 286.082 793815.8 127 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007806.txt b/Eawag/MSBNK-Eawag-EQ10007806.txt new file mode 100644 index 00000000000..21ba06ccee6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007806.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Eawag-EQ10007806 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.645 min +MS$FOCUSED_ION: BASE_PEAK 447.1661 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f6x-0940000000-f070210eaf36aefc556d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 1.12 + 77.0387 C6H5+ 1 77.0386 1.28 + 79.0542 C6H7+ 1 79.0542 -0.11 + 89.0386 C7H5+ 1 89.0386 0.27 + 95.0491 C6H7O+ 1 95.0491 0.02 + 102.0339 C7H4N+ 1 102.0338 0.43 + 105.045 C6H5N2+ 1 105.0447 2.89 + 107.0491 C7H7O+ 1 107.0491 -0.31 + 114.0336 C8H4N+ 1 114.0338 -1.88 + 115.0543 C9H7+ 1 115.0542 0.65 + 116.0494 C8H6N+ 1 116.0495 -0.38 + 126.0337 C9H4N+ 1 126.0338 -1.03 + 135.0435 C8H7O2+ 1 135.0441 -4.44 + 139.054 C11H7+ 1 139.0542 -1.67 + 140.0494 C10H6N+ 1 140.0495 -0.42 + 141.0445 C9H5N2+ 1 141.0447 -1.25 + 144.0437 C9H6NO+ 2 144.0444 -4.64 + 151.0419 C11H5N+ 1 151.0417 1.37 + 152.0362 C10H4N2+ 1 152.0369 -4.63 + 153.0447 C10H5N2+ 1 153.0447 -0.4 + 154.0394 C9H4N3+ 1 154.04 -3.83 + 155.0605 C10H7N2+ 1 155.0604 0.82 + 165.0446 C11H5N2+ 1 165.0447 -0.86 + 167.0603 C11H7N2+ 1 167.0604 -0.72 + 171.0552 C10H7N2O+ 1 171.0553 -0.59 + 179.0475 C11H5N3+ 1 179.0478 -1.68 + 181.039 C11H5N2O+ 1 181.0396 -3.29 + 182.0431 C6H6N4O3+ 1 182.0434 -1.87 + 193.0632 C12H7N3+ 1 193.0634 -1.06 + 194.0712 C12H8N3+ 1 194.0713 -0.41 + 199.05 C11H7N2O2+ 1 199.0502 -0.94 + 207.0436 C12H5N3O+ 2 207.0427 4.1 + 222.0662 C13H8N3O+ 1 222.0662 0.01 + 240.0767 C13H10N3O2+ 1 240.0768 -0.31 + 250.061 C14H8N3O2+ 1 250.0611 -0.54 + 254.092 C14H12N3O2+ 1 254.0924 -1.5 + 268.0715 C14H10N3O3+ 1 268.0717 -0.44 + 282.0867 C15H12N3O3+ 1 282.0873 -2.32 + 286.0815 C14H12N3O4+ 1 286.0822 -2.53 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 53.0386 50404.6 11 + 77.0387 131410.1 28 + 79.0542 157197.7 34 + 89.0386 140449.6 30 + 95.0491 202452.8 44 + 102.0339 67931.6 14 + 105.045 59542.4 13 + 107.0491 2097141.2 458 + 114.0336 182652.8 39 + 115.0543 47253.9 10 + 116.0494 127182.7 27 + 126.0337 507328.4 110 + 135.0435 248218.9 54 + 139.054 208655.5 45 + 140.0494 4574202.5 999 + 141.0445 130590 28 + 144.0437 211020.1 46 + 151.0419 125663.7 27 + 152.0362 47490.6 10 + 153.0447 2481066.2 541 + 154.0394 767991 167 + 155.0605 59386.5 12 + 165.0446 354200.9 77 + 167.0603 628124.1 137 + 171.0552 1052303.8 229 + 179.0475 63330.9 13 + 181.039 2039633.8 445 + 182.0431 46186 10 + 193.0632 552076.6 120 + 194.0712 270866.3 59 + 199.05 880797.2 192 + 207.0436 74615.4 16 + 222.0662 2185011 477 + 240.0767 2454754 536 + 250.061 1403678.9 306 + 254.092 127235.8 27 + 268.0715 1602113 349 + 282.0867 77741.6 16 + 286.0815 94152.5 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007807.txt b/Eawag/MSBNK-Eawag-EQ10007807.txt new file mode 100644 index 00000000000..72a216864b8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007807.txt @@ -0,0 +1,139 @@ +ACCESSION: MSBNK-Eawag-EQ10007807 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.645 min +MS$FOCUSED_ION: BASE_PEAK 447.1661 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufu-1900000000-3726718668e6d989831b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.05 + 53.0387 C4H5+ 1 53.0386 1.55 + 55.0179 C3H3O+ 1 55.0178 1.71 + 63.023 C5H3+ 1 63.0229 1.83 + 65.0387 C5H5+ 1 65.0386 1.38 + 75.0228 C6H3+ 1 75.0229 -1.04 + 76.0182 C5H2N+ 1 76.0182 -0.33 + 77.002 C5HO+ 1 77.0022 -1.88 + 77.0386 C6H5+ 1 77.0386 -0.21 + 79.0542 C6H7+ 1 79.0542 -0.4 + 87.0228 C7H3+ 1 87.0229 -1.21 + 89.0386 C7H5+ 1 89.0386 0.01 + 95.0491 C6H7O+ 1 95.0491 -0.47 + 99.0229 C8H3+ 1 99.0229 -0.1 + 100.0181 C7H2N+ 1 100.0182 -0.28 + 102.0338 C7H4N+ 1 102.0338 0.2 + 105.045 C6H5N2+ 1 105.0447 2.53 + 107.0492 C7H7O+ 1 107.0491 0.11 + 113.0385 C9H5+ 1 113.0386 -0.31 + 114.0338 C8H4N+ 1 114.0338 0.13 + 115.0541 C9H7+ 1 115.0542 -1.08 + 116.0495 C8H6N+ 1 116.0495 0.48 + 118.029 C7H4NO+ 1 118.0287 2.18 + 120.0446 C7H6NO+ 1 120.0444 1.98 + 126.0338 C9H4N+ 1 126.0338 -0.36 + 127.0416 C9H5N+ 1 127.0417 -0.71 + 130.04 C7H4N3+ 1 130.04 -0.03 + 138.0335 C10H4N+ 1 138.0338 -2 + 139.0416 C10H5N+ 1 139.0417 -0.66 + 139.0545 C11H7+ 1 139.0542 2.07 + 140.0495 C10H6N+ 1 140.0495 -0.1 + 141.0447 C9H5N2+ 1 141.0447 -0.5 + 144.0443 C9H6NO+ 1 144.0444 -0.62 + 151.0423 C11H5N+ 1 151.0417 4.6 + 152.0369 C10H4N2+ 1 152.0369 0.09 + 153.0447 C10H5N2+ 1 153.0447 -0.1 + 154.0398 C9H4N3+ 1 154.04 -0.96 + 157.0522 C10H7NO+ 1 157.0522 0.19 + 159.0556 C9H7N2O+ 1 159.0553 1.77 + 165.0448 C11H5N2+ 1 165.0447 0.44 + 166.0523 C11H6N2+ 1 166.0525 -1.2 + 167.0608 C11H7N2+ 1 167.0604 2.38 + 171.0549 C10H7N2O+ 1 171.0553 -2.11 + 181.0387 C11H5N2O+ 1 181.0396 -4.98 + 193.0637 C12H7N3+ 1 193.0634 1.47 + 199.0497 C11H7N2O2+ 1 199.0502 -2.39 + 222.0665 C13H8N3O+ 2 222.0662 1.59 + 240.0765 C13H10N3O2+ 1 240.0768 -1.2 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 51.0229 171066.2 48 + 53.0387 125434.8 35 + 55.0179 91398.1 25 + 63.023 97982.9 27 + 65.0387 85764.5 24 + 75.0228 785214.1 220 + 76.0182 105128.2 29 + 77.002 175277.7 49 + 77.0386 569635.6 160 + 79.0542 264858.9 74 + 87.0228 46343.2 13 + 89.0386 675327.1 189 + 95.0491 618761.2 173 + 99.0229 434405 122 + 100.0181 767014.4 215 + 102.0338 453334.5 127 + 105.045 192176.2 53 + 107.0492 1081310.2 303 + 113.0385 571295.6 160 + 114.0338 716052.4 201 + 115.0541 75851.3 21 + 116.0495 367652.8 103 + 118.029 51169.5 14 + 120.0446 211826.5 59 + 126.0338 2543794.2 714 + 127.0416 166830.1 46 + 130.04 457920.9 128 + 138.0335 232707.7 65 + 139.0416 105793.1 29 + 139.0545 153167.6 43 + 140.0495 3555962.2 999 + 141.0447 135197.5 37 + 144.0443 1003934.2 282 + 151.0423 205180 57 + 152.0369 434407.2 122 + 153.0447 1746912 490 + 154.0398 2570910.8 722 + 157.0522 193097.2 54 + 159.0556 83073.9 23 + 165.0448 332226.6 93 + 166.0523 292781.5 82 + 167.0608 216825.4 60 + 171.0549 646793.9 181 + 181.0387 313813.8 88 + 193.0637 203078.2 57 + 199.0497 102983.4 28 + 222.0665 159578.4 44 + 240.0765 187664.5 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007808.txt b/Eawag/MSBNK-Eawag-EQ10007808.txt new file mode 100644 index 00000000000..1e09ccbeed7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007808.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-Eawag-EQ10007808 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.645 min +MS$FOCUSED_ION: BASE_PEAK 447.1661 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufr-7900000000-1529d7570048227fcb8c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.29 + 51.0229 C4H3+ 1 51.0229 -0.92 + 52.0182 C3H2N+ 1 52.0182 1.27 + 53.0022 C3HO+ 1 53.0022 -0.02 + 53.0387 C4H5+ 1 53.0386 1.69 + 55.018 C3H3O+ 1 55.0178 3.72 + 63.0229 C5H3+ 1 63.0229 -0.9 + 64.0183 C4H2N+ 1 64.0182 1.85 + 65.0387 C5H5+ 1 65.0386 2.55 + 74.0151 C6H2+ 1 74.0151 -0.28 + 75.0229 C6H3+ 1 75.0229 -0.53 + 76.018 C5H2N+ 1 76.0182 -1.93 + 77.0021 C5HO+ 1 77.0022 -1.49 + 77.0385 C6H5+ 1 77.0386 -1.1 + 78.0339 C5H4N+ 1 78.0338 0.95 + 79.0542 C6H7+ 1 79.0542 -0.5 + 87.023 C7H3+ 1 87.0229 0.46 + 88.0181 C6H2N+ 1 88.0182 -0.6 + 88.0304 C7H4+ 1 88.0308 -4.19 + 89.0385 C7H5+ 1 89.0386 -0.42 + 90.0337 C6H4N+ 1 90.0338 -1.86 + 95.0491 C6H7O+ 1 95.0491 -0.71 + 98.0151 C8H2+ 1 98.0151 0.34 + 99.0103 C7HN+ 1 99.0104 -0.92 + 99.0229 C8H3+ 1 99.0229 -0.57 + 100.0182 C7H2N+ 1 100.0182 -0.06 + 102.0337 C7H4N+ 1 102.0338 -0.84 + 105.0449 C6H5N2+ 1 105.0447 1.22 + 107.0489 C7H7O+ 1 107.0491 -1.81 + 112.0181 C8H2N+ 1 112.0182 -0.99 + 113.0386 C9H5+ 1 113.0386 0.02 + 114.0338 C8H4N+ 1 114.0338 -0.21 + 116.0495 C8H6N+ 1 116.0495 -0.18 + 118.0286 C7H4NO+ 1 118.0287 -0.92 + 120.0443 C7H6NO+ 1 120.0444 -0.75 + 125.0263 C9H3N+ 1 125.026 2.13 + 126.0338 C9H4N+ 1 126.0338 -0.3 + 130.0399 C7H4N3+ 1 130.04 -0.62 + 138.0339 C10H4N+ 1 138.0338 0.65 + 139.0412 C10H5N+ 1 139.0417 -3.29 + 139.0538 C11H7+ 1 139.0542 -2.98 + 140.0494 C10H6N+ 1 140.0495 -0.53 + 144.0443 C9H6NO+ 1 144.0444 -0.83 + 151.0412 C11H5N+ 1 151.0417 -3.28 + 152.0369 C10H4N2+ 1 152.0369 -0.11 + 153.0449 C10H5N2+ 1 153.0447 0.9 + 154.0399 C9H4N3+ 1 154.04 -0.66 + 157.0526 C10H7NO+ 1 157.0522 2.43 + 165.0442 C11H5N2+ 1 165.0447 -2.89 + 166.0522 C11H6N2+ 1 166.0525 -1.85 + 171.0553 C10H7N2O+ 1 171.0553 -0.05 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 50.0151 162078 57 + 51.0229 931304.2 333 + 52.0182 69184.4 24 + 53.0022 71074.4 25 + 53.0387 156823.8 56 + 55.018 79143.6 28 + 63.0229 541336.2 193 + 64.0183 61762.4 22 + 65.0387 164892 58 + 74.0151 195634.7 69 + 75.0229 2161308 772 + 76.018 418607.9 149 + 77.0021 396793.3 141 + 77.0385 629292.2 225 + 78.0339 53560.2 19 + 79.0542 110813.4 39 + 87.023 250875.2 89 + 88.0181 329808.5 117 + 88.0304 84958.4 30 + 89.0385 918522.6 328 + 90.0337 91461.7 32 + 95.0491 581830.2 208 + 98.0151 194339.3 69 + 99.0103 157341.7 56 + 99.0229 1584635.9 566 + 100.0182 2793550.8 999 + 102.0337 598445 214 + 105.0449 202030.9 72 + 107.0489 276031.6 98 + 112.0181 55779.6 19 + 113.0386 1132592.6 405 + 114.0338 956937.7 342 + 116.0495 119942.7 42 + 118.0286 214910.9 76 + 120.0443 176287.7 63 + 125.0263 111349.4 39 + 126.0338 1756427 628 + 130.0399 342151.8 122 + 138.0339 348401.9 124 + 139.0412 138427.5 49 + 139.0538 64933.9 23 + 140.0494 1198719.1 428 + 144.0443 423730.1 151 + 151.0412 86697.8 31 + 152.0369 448588.6 160 + 153.0449 244083.5 87 + 154.0399 998924.1 357 + 157.0526 133073.5 47 + 165.0442 169945.7 60 + 166.0522 136228.2 48 + 171.0553 67399.1 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007809.txt b/Eawag/MSBNK-Eawag-EQ10007809.txt new file mode 100644 index 00000000000..9f21a9a2cb6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007809.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-Eawag-EQ10007809 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.645 min +MS$FOCUSED_ION: BASE_PEAK 447.1661 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.1663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufs-9400000000-5ebe677d7444ab767f8d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.46 + 51.0229 C4H3+ 1 51.0229 -0.1 + 52.0182 C3H2N+ 1 52.0182 -0.05 + 53.0022 C3HO+ 1 53.0022 1.06 + 53.0386 C4H5+ 1 53.0386 0.47 + 55.018 C3H3O+ 1 55.0178 2.47 + 59.049 C3H7O+ 1 59.0491 -2.48 + 63.0229 C5H3+ 1 63.0229 0.01 + 64.0184 C4H2N+ 1 64.0182 2.92 + 65.0386 C5H5+ 1 65.0386 -0.38 + 74.015 C6H2+ 1 74.0151 -0.8 + 75.0229 C6H3+ 1 75.0229 -0.02 + 76.0182 C5H2N+ 1 76.0182 -0.13 + 77.0021 C5HO+ 1 77.0022 -1.19 + 77.0386 C6H5+ 1 77.0386 0.09 + 78.034 C5H4N+ 1 78.0338 1.74 + 87.0229 C7H3+ 1 87.0229 -0.07 + 88.0182 C6H2N+ 1 88.0182 0.27 + 88.0307 C7H4+ 1 88.0308 -0.72 + 89.0387 C7H5+ 1 89.0386 1.13 + 90.0337 C6H4N+ 1 90.0338 -1.19 + 95.0492 C6H7O+ 1 95.0491 0.58 + 98.0151 C8H2+ 1 98.0151 -0.12 + 99.0106 C7HN+ 1 99.0104 2.85 + 99.0229 C8H3+ 1 99.0229 0.05 + 100.0182 C7H2N+ 1 100.0182 0.1 + 102.0339 C7H4N+ 1 102.0338 0.35 + 105.0448 C6H5N2+ 1 105.0447 1 + 107.0491 C7H7O+ 1 107.0491 -0.24 + 112.0183 C8H2N+ 1 112.0182 1.4 + 113.0385 C9H5+ 1 113.0386 -0.52 + 114.0337 C8H4N+ 1 114.0338 -0.88 + 118.0284 C7H4NO+ 1 118.0287 -3.25 + 120.0447 C7H6NO+ 1 120.0444 2.49 + 125.026 C9H3N+ 1 125.026 0.11 + 126.034 C9H4N+ 1 126.0338 1.76 + 127.0413 C9H5N+ 1 127.0417 -2.63 + 130.04 C7H4N3+ 1 130.04 0.2 + 138.0338 C10H4N+ 1 138.0338 -0.34 + 140.0491 C10H6N+ 1 140.0495 -2.82 + 144.0447 C9H6NO+ 1 144.0444 2.35 + 152.0367 C10H4N2+ 1 152.0369 -1.02 + 154.0404 C9H4N3+ 1 154.04 2.51 + 165.0447 C11H5N2+ 1 165.0447 -0.12 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 50.015 445041.7 138 + 51.0229 925213.9 288 + 52.0182 132258.6 41 + 53.0022 79128.2 24 + 53.0386 107863.1 33 + 55.018 85081.1 26 + 59.049 36974.7 11 + 63.0229 1096903 342 + 64.0184 205557.6 64 + 65.0386 204512.1 63 + 74.015 703164.1 219 + 75.0229 2593018 809 + 76.0182 913257.2 285 + 77.0021 245260 76 + 77.0386 423006.1 132 + 78.034 55322.1 17 + 87.0229 492912.5 153 + 88.0182 695753.2 217 + 88.0307 116186.6 36 + 89.0387 520483.8 162 + 90.0337 93379.7 29 + 95.0492 411094.5 128 + 98.0151 907112.3 283 + 99.0106 615041.5 191 + 99.0229 1817804.2 567 + 100.0182 3200275.8 999 + 102.0339 281530.8 87 + 105.0448 98734.2 30 + 107.0491 79723 24 + 112.0183 116511.5 36 + 113.0385 567716.4 177 + 114.0337 587800.8 183 + 118.0284 231590.2 72 + 120.0447 56903.8 17 + 125.026 133508.5 41 + 126.034 318636.1 99 + 127.0413 59473 18 + 130.04 132021.3 41 + 138.0338 209162.6 65 + 140.0491 191034.3 59 + 144.0447 98603.5 30 + 152.0367 138934.7 43 + 154.0404 137015.4 42 + 165.0447 46890.5 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007851.txt b/Eawag/MSBNK-Eawag-EQ10007851.txt new file mode 100644 index 00000000000..acad23ea039 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007851.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10007851 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.656 min +MS$FOCUSED_ION: BASE_PEAK 445.1518 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-6a9697b3357c7a915ef8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 401.1609 C23H21N4O3- 1 401.1619 -2.64 + 445.152 C24H21N4O5- 1 445.1517 0.58 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 401.1609 36833.9 2 + 445.152 18278038 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007852.txt b/Eawag/MSBNK-Eawag-EQ10007852.txt new file mode 100644 index 00000000000..3855d60c71e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007852.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ10007852 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.656 min +MS$FOCUSED_ION: BASE_PEAK 445.1518 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0004900000-fadabdb1c63e90acedc1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 169.0771 C11H9N2- 1 169.0771 -0.25 + 194.0722 C12H8N3- 1 194.0724 -0.62 + 195.0807 C12H9N3- 2 195.0802 2.68 + 196.0881 C12H10N3- 1 196.088 0.58 + 222.0671 C13H8N3O- 1 222.0673 -0.67 + 241.0985 C14H13N2O2- 1 241.0983 0.86 + 266.094 C15H12N3O2- 2 266.0935 1.8 + 268.1091 C15H14N3O2- 1 268.1092 -0.24 + 300.1137 C19H14N3O- 1 300.1142 -1.9 + 327.125 C20H15N4O- 3 327.1251 -0.27 + 329.141 C20H17N4O- 3 329.1408 0.59 + 330.1446 C17H20N3O4- 1 330.1459 -4.09 + 355.1199 C21H15N4O2- 2 355.12 -0.29 + 371.1137 C21H15N4O3- 1 371.115 -3.38 + 373.1306 C21H17N4O3- 2 373.1306 0.01 + 399.1463 C23H19N4O3- 1 399.1463 0.08 + 401.162 C23H21N4O3- 1 401.1619 0.32 + 445.1522 C24H21N4O5- 1 445.1517 0.92 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 169.0771 15692.8 1 + 194.0722 103538.6 11 + 195.0807 36308.5 4 + 196.0881 326354.5 37 + 222.0671 186906.3 21 + 241.0985 77428.5 8 + 266.094 178358.9 20 + 268.1091 508666.8 58 + 300.1137 84538.8 9 + 327.125 490584.4 56 + 329.141 1153148.1 132 + 330.1446 46257.8 5 + 355.1199 312337.6 35 + 371.1137 251869.8 28 + 373.1306 2639075.8 303 + 399.1463 186868.3 21 + 401.162 949852.6 109 + 445.1522 8684000 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007853.txt b/Eawag/MSBNK-Eawag-EQ10007853.txt new file mode 100644 index 00000000000..be0bd69d08b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007853.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Eawag-EQ10007853 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.656 min +MS$FOCUSED_ION: BASE_PEAK 445.1518 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0719000000-516df6709058b5d1b1a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0147 C3HN2- 1 65.0145 2.24 + 79.0299 C4H3N2- 1 79.0302 -3.25 + 104.0509 C7H6N- 1 104.0506 3.36 + 116.0504 C8H6N- 1 116.0506 -1.21 + 141.0459 C9H5N2- 1 141.0458 0.66 + 153.0451 C10H5N2- 1 153.0458 -4.64 + 154.0538 C10H6N2- 1 154.0536 0.76 + 155.0614 C10H7N2- 1 155.0615 -0.5 + 167.0614 C11H7N2- 1 167.0615 -0.21 + 169.0772 C11H9N2- 1 169.0771 0.47 + 181.064 C11H7N3- 1 181.0645 -3.15 + 192.057 C12H6N3- 1 192.0567 1.24 + 193.0649 C12H7N3- 1 193.0645 1.89 + 194.0723 C12H8N3- 1 194.0724 -0.31 + 195.0799 C12H9N3- 1 195.0802 -1.47 + 196.088 C12H10N3- 1 196.088 -0.12 + 213.067 C12H9N2O2- 1 213.067 0.38 + 222.0672 C13H8N3O- 1 222.0673 -0.33 + 227.0819 C13H11N2O2- 1 227.0826 -3 + 239.0827 C14H11N2O2- 1 239.0826 0.28 + 241.0985 C14H13N2O2- 1 241.0983 1.18 + 266.0931 C15H12N3O2- 1 266.0935 -1.52 + 268.1097 C15H14N3O2- 2 268.1092 2.04 + 300.1138 C19H14N3O- 1 300.1142 -1.39 + 314.1184 C19H14N4O- 2 314.1173 3.6 + 325.1109 C22H15NO2- 2 325.1108 0.17 + 327.125 C20H15N4O- 3 327.1251 -0.55 + 329.1409 C20H17N4O- 3 329.1408 0.22 + 330.1445 C17H20N3O4- 1 330.1459 -4.46 + 355.1186 C21H15N4O2- 2 355.12 -4.07 + 357.1349 C21H17N4O2- 1 357.1357 -2.23 + 371.1148 C21H15N4O3- 2 371.115 -0.42 + 373.1304 C21H17N4O3- 2 373.1306 -0.57 + 399.1459 C23H19N4O3- 1 399.1463 -0.99 + 401.1611 C23H21N4O3- 1 401.1619 -2.11 + 445.1523 C24H21N4O5- 1 445.1517 1.26 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 65.0147 24646.4 8 + 79.0299 43690.3 15 + 104.0509 33235.8 11 + 116.0504 167519.5 58 + 141.0459 157923 54 + 153.0451 22801.8 7 + 154.0538 22687.2 7 + 155.0614 403150.8 139 + 167.0614 211564.6 73 + 169.0772 246297.9 85 + 181.064 100237.7 34 + 192.057 52721.5 18 + 193.0649 41936.8 14 + 194.0723 947975.5 328 + 195.0799 241443.2 83 + 196.088 1444229.5 500 + 213.067 42962.7 14 + 222.0672 467625.5 162 + 227.0819 39093.3 13 + 239.0827 67780.3 23 + 241.0985 41254.3 14 + 266.0931 154995.6 53 + 268.1097 151482 52 + 300.1138 227793.1 79 + 314.1184 41151.2 14 + 325.1109 19126.3 6 + 327.125 1057744.6 366 + 329.1409 2880034.5 999 + 330.1445 99514 34 + 355.1186 131178.9 45 + 357.1349 57918.7 20 + 371.1148 53904.3 18 + 373.1304 484045.4 167 + 399.1459 28769.5 9 + 401.1611 101956.1 35 + 445.1523 152058.7 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007854.txt b/Eawag/MSBNK-Eawag-EQ10007854.txt new file mode 100644 index 00000000000..915d03857b5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007854.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ10007854 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.656 min +MS$FOCUSED_ION: BASE_PEAK 445.1518 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05mo-0901000000-757105f42ca4a79b58a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0144 C3HN2- 1 65.0145 -1.28 + 79.0302 C4H3N2- 1 79.0302 0.71 + 116.0505 C8H6N- 1 116.0506 -0.29 + 140.0508 C10H6N- 1 140.0506 1.51 + 141.0457 C9H5N2- 1 141.0458 -0.63 + 153.0451 C10H5N2- 1 153.0458 -4.94 + 153.0591 C11H7N- 1 153.0584 4.51 + 154.0534 C10H6N2- 1 154.0536 -1.91 + 155.0614 C10H7N2- 1 155.0615 -0.4 + 166.0408 C10H4N3- 1 166.0411 -1.6 + 167.0613 C11H7N2- 1 167.0615 -0.76 + 169.0773 C11H9N2- 1 169.0771 1.19 + 180.0695 C12H8N2- 1 180.0693 1.04 + 181.0642 C11H7N3- 1 181.0645 -2.06 + 192.0565 C12H6N3- 1 192.0567 -1.06 + 193.065 C12H7N3- 2 193.0645 2.52 + 194.0725 C12H8N3- 1 194.0724 0.87 + 195.0798 C12H9N3- 1 195.0802 -2.09 + 196.088 C12H10N3- 1 196.088 -0.04 + 213.067 C12H9N2O2- 1 213.067 0.45 + 221.0846 C15H11NO- 1 221.0846 -0.02 + 222.068 C13H8N3O- 2 222.0673 3.04 + 300.1136 C19H14N3O- 1 300.1142 -2 + 314.1171 C19H14N4O- 2 314.1173 -0.77 + 325.1106 C22H15NO2- 2 325.1108 -0.67 + 327.1248 C20H15N4O- 2 327.1251 -0.93 + 329.141 C20H17N4O- 3 329.1408 0.59 + 357.1361 C21H17N4O2- 2 357.1357 1.19 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 65.0144 81394.2 72 + 79.0302 32345.5 28 + 116.0505 538586.1 478 + 140.0508 38922.8 34 + 141.0457 1066016.2 947 + 153.0451 25681.9 22 + 153.0591 38910.3 34 + 154.0534 126033.2 111 + 155.0614 1124521.4 999 + 166.0408 171981.1 152 + 167.0613 424600.8 377 + 169.0773 230506.5 204 + 180.0695 16675.5 14 + 181.0642 318482.2 282 + 192.0565 146922.5 130 + 193.065 59163.2 52 + 194.0725 877761.8 779 + 195.0798 149459.1 132 + 196.088 859459.7 763 + 213.067 35955.6 31 + 221.0846 42781.3 38 + 222.068 152272 135 + 300.1136 41047.3 36 + 314.1171 44541.1 39 + 325.1106 21191.4 18 + 327.1248 299237.3 265 + 329.141 594239.9 527 + 357.1361 15991.3 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007855.txt b/Eawag/MSBNK-Eawag-EQ10007855.txt new file mode 100644 index 00000000000..3ea525e1295 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007855.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ10007855 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.656 min +MS$FOCUSED_ION: BASE_PEAK 445.1518 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0900000000-d631c2d15b5c4e462c76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0145 C3HN2- 1 65.0145 0.24 + 79.03 C4H3N2- 1 79.0302 -2.67 + 114.0351 C8H4N- 1 114.0349 1.24 + 115.0427 C8H5N- 1 115.0427 -0.49 + 116.0506 C8H6N- 1 116.0506 0.1 + 140.0504 C10H6N- 1 140.0506 -1.1 + 141.0458 C9H5N2- 1 141.0458 -0.2 + 142.0496 C4H6N4O2- 1 142.0496 -0.43 + 153.0584 C11H7N- 1 153.0584 -0.17 + 154.0535 C10H6N2- 1 154.0536 -0.92 + 155.0615 C10H7N2- 1 155.0615 0.09 + 165.0456 C11H5N2- 1 165.0458 -1.09 + 166.0411 C10H4N3- 1 166.0411 0.33 + 166.0668 C12H8N- 1 166.0662 3.33 + 167.0613 C11H7N2- 1 167.0615 -1.22 + 168.0668 C8H10NO3- 1 168.0666 1.14 + 169.0768 C11H9N2- 1 169.0771 -1.79 + 181.0644 C11H7N3- 1 181.0645 -0.88 + 192.0568 C12H6N3- 1 192.0567 0.21 + 193.064 C12H7N3- 1 193.0645 -2.62 + 194.0726 C12H8N3- 1 194.0724 1.26 + 196.0881 C12H10N3- 1 196.088 0.35 + 206.0591 C12H6N4- 2 206.0598 -3.16 + 222.0672 C13H8N3O- 1 222.0673 -0.33 + 327.1259 C20H15N4O- 2 327.1251 2.34 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 65.0145 127664.7 54 + 79.03 17968.1 7 + 114.0351 24053.9 10 + 115.0427 47377 20 + 116.0506 711361.9 301 + 140.0504 50855.1 21 + 141.0458 2357019 999 + 142.0496 45918.8 19 + 153.0584 47345.7 20 + 154.0535 255193.1 108 + 155.0615 819225.4 347 + 165.0456 57702.9 24 + 166.0411 304465.2 129 + 166.0668 58977.3 24 + 167.0613 438059.7 185 + 168.0668 22628.8 9 + 169.0768 102380.7 43 + 181.0644 308150.3 130 + 192.0568 163098.9 69 + 193.064 23898.8 10 + 194.0726 589079.4 249 + 196.0881 200669.4 85 + 206.0591 20818.8 8 + 222.0672 33951.2 14 + 327.1259 23097.4 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007856.txt b/Eawag/MSBNK-Eawag-EQ10007856.txt new file mode 100644 index 00000000000..f8a509e0ec7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007856.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ10007856 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.656 min +MS$FOCUSED_ION: BASE_PEAK 445.1518 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0900000000-79538ee270b38ec33c79 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0145 C3HN2- 1 65.0145 -0.7 + 114.035 C8H4N- 1 114.0349 0.84 + 115.0425 C8H5N- 1 115.0427 -2.48 + 116.0506 C8H6N- 1 116.0506 -0.09 + 139.03 C9H3N2- 1 139.0302 -1.32 + 140.0501 C10H6N- 1 140.0506 -3.17 + 141.0458 C9H5N2- 1 141.0458 -0.42 + 142.0495 C4H6N4O2- 1 142.0496 -1.08 + 153.0586 C11H7N- 1 153.0584 1.42 + 154.0534 C10H6N2- 1 154.0536 -1.52 + 155.0614 C10H7N2- 1 155.0615 -0.3 + 165.0459 C11H5N2- 1 165.0458 0.76 + 166.0409 C10H4N3- 1 166.0411 -1.32 + 166.0665 C12H8N- 1 166.0662 1.77 + 167.0613 C11H7N2- 1 167.0615 -1.12 + 169.0774 C11H9N2- 1 169.0771 1.64 + 181.0641 C11H7N3- 1 181.0645 -2.31 + 192.0564 C12H6N3- 1 192.0567 -1.62 + 194.0724 C12H8N3- 1 194.0724 0 + 196.0876 C12H10N3- 1 196.088 -1.99 + 206.0598 C12H6N4- 1 206.0598 0.17 + 221.0838 C15H11NO- 2 221.0846 -3.75 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 65.0145 108464.7 36 + 114.035 27614.5 9 + 115.0425 89677.7 30 + 116.0506 622830.9 211 + 139.03 23134.9 7 + 140.0501 69064.1 23 + 141.0458 2937121.5 999 + 142.0495 33192.3 11 + 153.0586 68520.4 23 + 154.0534 232980 79 + 155.0614 310441.1 105 + 165.0459 60686.6 20 + 166.0409 273677.1 93 + 166.0665 57688.5 19 + 167.0613 411821.7 140 + 169.0774 32437.9 11 + 181.0641 189530.4 64 + 192.0564 105057 35 + 194.0724 283672.3 96 + 196.0876 34840 11 + 206.0598 53152.9 18 + 221.0838 66381.8 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007857.txt b/Eawag/MSBNK-Eawag-EQ10007857.txt new file mode 100644 index 00000000000..85f9f7fa9df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007857.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ10007857 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.656 min +MS$FOCUSED_ION: BASE_PEAK 445.1518 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0900000000-15f2803d154755de3a3c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0066 C3N2- 1 64.0067 -1.83 + 65.0146 C3HN2- 1 65.0145 0.48 + 114.0348 C8H4N- 1 114.0349 -0.96 + 115.0428 C8H5N- 1 115.0427 0.64 + 116.0505 C8H6N- 1 116.0506 -0.82 + 139.0302 C9H3N2- 1 139.0302 0.32 + 140.0502 C10H6N- 1 140.0506 -2.52 + 141.0458 C9H5N2- 1 141.0458 -0.31 + 142.0491 C4H6N4O2- 1 142.0496 -3.44 + 153.0587 C11H7N- 1 153.0584 2.12 + 154.053 C10H6N2- 1 154.0536 -4.29 + 165.046 C11H5N2- 1 165.0458 1.03 + 166.041 C10H4N3- 1 166.0411 -0.59 + 167.0613 C11H7N2- 1 167.0615 -1.22 + 178.0529 C12H6N2- 1 178.0536 -3.94 + 181.0648 C11H7N3- 1 181.0645 1.23 + 194.0723 C12H8N3- 1 194.0724 -0.55 + 206.0594 C12H6N4- 2 206.0598 -2.05 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 64.0066 14958.5 6 + 65.0146 167890.9 72 + 114.0348 102023.8 43 + 115.0428 106073.9 45 + 116.0505 379122 162 + 139.0302 56833 24 + 140.0502 83473.5 35 + 141.0458 2325885.8 999 + 142.0491 42753.3 18 + 153.0587 26801.3 11 + 154.053 95157.1 40 + 165.046 53520.6 22 + 166.041 227990.3 97 + 167.0613 164167.4 70 + 178.0529 25146.8 10 + 181.0648 35944.9 15 + 194.0723 41297.3 17 + 206.0594 67217.6 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007858.txt b/Eawag/MSBNK-Eawag-EQ10007858.txt new file mode 100644 index 00000000000..82abed9a06f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007858.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ10007858 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.656 min +MS$FOCUSED_ION: BASE_PEAK 445.1518 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-1900000000-178657cd8c933ff3f50e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.62 + 64.0067 C3N2- 1 64.0067 -0.64 + 65.0145 C3HN2- 1 65.0145 -1.05 + 90.035 C6H4N- 1 90.0349 0.91 + 114.0346 C8H4N- 1 114.0349 -2.64 + 115.0305 C7H3N2- 1 115.0302 2.78 + 115.0429 C8H5N- 1 115.0427 1.7 + 116.0506 C8H6N- 1 116.0506 0.5 + 139.0299 C9H3N2- 1 139.0302 -1.65 + 140.0507 C10H6N- 1 140.0506 1.08 + 141.0457 C9H5N2- 1 141.0458 -0.74 + 165.0464 C11H5N2- 1 165.0458 3.71 + 166.0413 C10H4N3- 1 166.0411 1.62 + 167.0615 C11H7N2- 1 167.0615 0.25 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 50.0036 16312.4 17 + 64.0067 28369.2 30 + 65.0145 157880.6 170 + 90.035 19762.1 21 + 114.0346 114290.6 123 + 115.0305 35483 38 + 115.0429 15638.5 16 + 116.0506 118952.3 128 + 139.0299 93779.9 101 + 140.0507 50200.9 54 + 141.0457 926247.8 999 + 165.0464 37050.1 39 + 166.0413 60637.2 65 + 167.0615 34632.9 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007859.txt b/Eawag/MSBNK-Eawag-EQ10007859.txt new file mode 100644 index 00000000000..67794c4029d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007859.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10007859 +RECORD_TITLE: BI-4394; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100078 +CH$NAME: BI-4394 +CH$NAME: Mmp13-IN-3 +CH$NAME: 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H22N4O5 +CH$EXACT_MASS: 446.159019804 +CH$SMILES: CCOC(=O)C1=CC2=CC(=CC=C2N1)C1=CC(=NN1C)C(=O)NCC1=CC=C(C=C1)C(O)=O +CH$IUPAC: InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31) +CH$LINK: PUBCHEM CID:45376872 +CH$LINK: INCHIKEY MMJPVSDTLGFIQW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.656 min +MS$FOCUSED_ION: BASE_PEAK 445.1518 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0296-3900000000-e57b3ac94fe75eaaf7af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0067 C3N2- 1 64.0067 0.56 + 64.0193 C4H2N- 1 64.0193 -0.32 + 65.0145 C3HN2- 1 65.0145 -0.58 + 90.0351 C6H4N- 1 90.0349 1.5 + 114.035 C8H4N- 1 114.0349 0.24 + 115.0306 C7H3N2- 1 115.0302 3.31 + 116.0508 C8H6N- 1 116.0506 2.07 + 139.0303 C9H3N2- 1 139.0302 0.87 + 140.0504 C10H6N- 1 140.0506 -1.1 + 141.0458 C9H5N2- 1 141.0458 -0.42 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 64.0067 39978.8 207 + 64.0193 31258.8 162 + 65.0145 97276.8 505 + 90.0351 14248.5 73 + 114.035 103856 539 + 115.0306 33635.1 174 + 116.0508 30879.2 160 + 139.0303 43683.3 226 + 140.0504 18179.3 94 + 141.0458 192399.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007901.txt b/Eawag/MSBNK-Eawag-EQ10007901.txt new file mode 100644 index 00000000000..e0080d5ac76 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007901.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10007901 +RECORD_TITLE: BI-9787; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100079 +CH$NAME: BI-9787 +CH$NAME: (2S)-3-[3-[[3-cyano-4-(difluoromethyl)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-methylsulfanylphenyl]-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H29F2N5O2S +CH$EXACT_MASS: 489.201002608 +CH$SMILES: CSC1=C(NC2=C(C#N)C(=CC(=N2)N2CC[C@@H](C2)N(C)C)C(F)F)C=C(C[C@H](C)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C24H29F2N5O2S/c1-14(24(32)33)9-15-5-6-20(34-4)19(10-15)28-23-18(12-27)17(22(25)26)11-21(29-23)31-8-7-16(13-31)30(2)3/h5-6,10-11,14,16,22H,7-9,13H2,1-4H3,(H,28,29)(H,32,33)/t14-,16-/m0/s1 +CH$LINK: PUBCHEM CID:171788231 +CH$LINK: INCHIKEY LPDOIXPRZOWBJV-HOCLYGCPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-521 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.346 min +MS$FOCUSED_ION: BASE_PEAK 490.2078 +MS$FOCUSED_ION: PRECURSOR_M/Z 490.2083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0000900000-fa27f7756370d1af3fb4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 472.1982 C24H28F2N5OS+ 1 472.1977 1.11 + 490.2085 C24H30F2N5O2S+ 1 490.2083 0.41 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 472.1982 25748936 22 + 490.2085 1168627456 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007902.txt b/Eawag/MSBNK-Eawag-EQ10007902.txt new file mode 100644 index 00000000000..f0db9a97c8b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007902.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10007902 +RECORD_TITLE: BI-9787; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100079 +CH$NAME: BI-9787 +CH$NAME: (2S)-3-[3-[[3-cyano-4-(difluoromethyl)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-methylsulfanylphenyl]-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H29F2N5O2S +CH$EXACT_MASS: 489.201002608 +CH$SMILES: CSC1=C(NC2=C(C#N)C(=CC(=N2)N2CC[C@@H](C2)N(C)C)C(F)F)C=C(C[C@H](C)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C24H29F2N5O2S/c1-14(24(32)33)9-15-5-6-20(34-4)19(10-15)28-23-18(12-27)17(22(25)26)11-21(29-23)31-8-7-16(13-31)30(2)3/h5-6,10-11,14,16,22H,7-9,13H2,1-4H3,(H,28,29)(H,32,33)/t14-,16-/m0/s1 +CH$LINK: PUBCHEM CID:171788231 +CH$LINK: INCHIKEY LPDOIXPRZOWBJV-HOCLYGCPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-521 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.346 min +MS$FOCUSED_ION: BASE_PEAK 490.2078 +MS$FOCUSED_ION: PRECURSOR_M/Z 490.2083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00fu-0000900000-0a978685e552574f8b9f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 0.66 + 70.0653 C4H8N+ 1 70.0651 2.59 + 84.0808 C5H10N+ 2 84.0808 0.22 + 85.0885 C5H11N+ 2 85.0886 -0.63 + 86.0962 FH11N4+ 2 86.0962 0.23 + 98.0963 C6H12N+ 2 98.0964 -1 + 341.1207 C18H15F2N4O+ 5 341.1208 -0.47 + 401.124 C20H19F2N4OS+ 3 401.1242 -0.66 + 427.1402 C22H21F2N4OS+ 2 427.1399 0.67 + 445.1505 C22H23F2N4O2S+ 1 445.1504 0.12 + 462.1756 C22H26F2N5O2S+ 1 462.177 -2.95 + 472.1979 C24H28F2N5OS+ 1 472.1977 0.33 + 490.2085 C24H30F2N5O2S+ 1 490.2083 0.53 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 58.0652 2198884.8 5 + 70.0653 1813432 4 + 84.0808 7258212.5 19 + 85.0885 6262033 16 + 86.0962 4092825.2 10 + 98.0963 10362331 27 + 341.1207 4603697 12 + 401.124 9689393 25 + 427.1402 240837152 641 + 445.1505 46377764 123 + 462.1756 19136334 50 + 472.1979 375004928 999 + 490.2085 245280640 653 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007903.txt b/Eawag/MSBNK-Eawag-EQ10007903.txt new file mode 100644 index 00000000000..c0ef9310d04 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007903.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10007903 +RECORD_TITLE: BI-9787; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100079 +CH$NAME: BI-9787 +CH$NAME: (2S)-3-[3-[[3-cyano-4-(difluoromethyl)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-methylsulfanylphenyl]-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H29F2N5O2S +CH$EXACT_MASS: 489.201002608 +CH$SMILES: CSC1=C(NC2=C(C#N)C(=CC(=N2)N2CC[C@@H](C2)N(C)C)C(F)F)C=C(C[C@H](C)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C24H29F2N5O2S/c1-14(24(32)33)9-15-5-6-20(34-4)19(10-15)28-23-18(12-27)17(22(25)26)11-21(29-23)31-8-7-16(13-31)30(2)3/h5-6,10-11,14,16,22H,7-9,13H2,1-4H3,(H,28,29)(H,32,33)/t14-,16-/m0/s1 +CH$LINK: PUBCHEM CID:171788231 +CH$LINK: INCHIKEY LPDOIXPRZOWBJV-HOCLYGCPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-521 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.346 min +MS$FOCUSED_ION: BASE_PEAK 490.2078 +MS$FOCUSED_ION: PRECURSOR_M/Z 490.2083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-3006900000-0f973667baf3cca68ab5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 0.86 + 70.0651 C4H8N+ 1 70.0651 0.08 + 84.0808 C5H10N+ 2 84.0808 0.04 + 85.0886 C5H11N+ 2 85.0886 -0.45 + 98.0966 C6H12N+ 2 98.0964 1.41 + 315.1364 C20H17N3O+ 2 315.1366 -0.77 + 324.1184 C23H15FN+ 5 324.1183 0.41 + 332.1052 C22H12N4+ 3 332.1056 -1.35 + 337.1279 C21H17F2NO+ 3 337.1273 1.8 + 341.1209 C18H15F2N4O+ 5 341.1208 0.06 + 365.1228 C22H17F2NO2+ 4 365.1222 1.55 + 387.1087 C24H18FNOS+ 4 387.1088 -0.22 + 392.1107 C21H17FN4OS+ 4 392.1102 1.37 + 399.107 C23H13F2N4O+ 3 399.1052 4.63 + 399.1522 C23H21N5S+ 4 399.1512 2.48 + 401.1247 C20H19F2N4OS+ 3 401.1242 1.25 + 427.1403 C22H21F2N4OS+ 2 427.1399 1.1 + 445.1517 C22H23F2N4O2S+ 1 445.1504 2.86 + 462.1757 C22H26F2N5O2S+ 1 462.177 -2.69 + 472.1978 C24H28F2N5OS+ 1 472.1977 0.2 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 58.0652 11810631 93 + 70.0651 17117174 135 + 84.0808 26731306 210 + 85.0886 7740671.5 61 + 98.0966 9857353 77 + 315.1364 17042640 134 + 324.1184 10707088 84 + 332.1052 10496159 82 + 337.1279 6497952.5 51 + 341.1209 14351411 113 + 365.1228 8374442 66 + 387.1087 28629940 225 + 392.1107 9204311 72 + 399.107 16166514 127 + 399.1522 8789117 69 + 401.1247 32501802 256 + 427.1403 126604448 999 + 445.1517 6480800 51 + 462.1757 2275001 17 + 472.1978 15536613 122 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007904.txt b/Eawag/MSBNK-Eawag-EQ10007904.txt new file mode 100644 index 00000000000..0a4b2b144a8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007904.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ10007904 +RECORD_TITLE: BI-9787; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100079 +CH$NAME: BI-9787 +CH$NAME: (2S)-3-[3-[[3-cyano-4-(difluoromethyl)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-methylsulfanylphenyl]-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H29F2N5O2S +CH$EXACT_MASS: 489.201002608 +CH$SMILES: CSC1=C(NC2=C(C#N)C(=CC(=N2)N2CC[C@@H](C2)N(C)C)C(F)F)C=C(C[C@H](C)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C24H29F2N5O2S/c1-14(24(32)33)9-15-5-6-20(34-4)19(10-15)28-23-18(12-27)17(22(25)26)11-21(29-23)31-8-7-16(13-31)30(2)3/h5-6,10-11,14,16,22H,7-9,13H2,1-4H3,(H,28,29)(H,32,33)/t14-,16-/m0/s1 +CH$LINK: PUBCHEM CID:171788231 +CH$LINK: INCHIKEY LPDOIXPRZOWBJV-HOCLYGCPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-521 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.346 min +MS$FOCUSED_ION: BASE_PEAK 490.2078 +MS$FOCUSED_ION: PRECURSOR_M/Z 490.2083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0089-7019000000-f70525137e9ab6864452 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 0.73 + 68.0496 C4H6N+ 1 68.0495 2.32 + 70.0651 C4H8N+ 1 70.0651 -0.03 + 71.073 C4H9N+ 1 71.073 1.1 + 84.0808 C5H10N+ 2 84.0808 0.22 + 85.0887 C5H11N+ 2 85.0886 1.43 + 86.0963 FH11N4+ 2 86.0962 0.94 + 192.0492 C10H6F2N2+ 3 192.0494 -0.94 + 220.0685 C16H9F+ 5 220.0683 0.91 + 223.0794 C10H9F2N4+ 5 223.079 2.04 + 259.1099 C9H17N5O2S+ 2 259.1097 0.74 + 286.1334 C11H20N5O2S+ 2 286.1332 0.69 + 287.1057 C18H13N3O+ 3 287.1053 1.38 + 304.1123 C23H14N+ 5 304.1121 0.89 + 314.1291 C20H16N3O+ 3 314.1288 0.92 + 315.1365 C20H17N3O+ 3 315.1366 -0.48 + 316.0776 C18H12N4S+ 5 316.0777 -0.29 + 324.1189 C23H15FN+ 5 324.1183 1.72 + 325.1228 C23H17O2+ 3 325.1223 1.62 + 332.1057 C22H12N4+ 4 332.1056 0.21 + 334.117 C22H16F2O+ 3 334.1164 1.82 + 339.1111 C17H19F2NO2S+ 4 339.1099 3.6 + 341.1206 C18H15F2N4O+ 5 341.1208 -0.74 + 368.1034 C22H18F2OS+ 2 368.1041 -1.78 + 369.1 C21H17F2NOS+ 3 369.0993 1.68 + 392.1105 C21H17FN4OS+ 4 392.1102 0.9 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 58.0652 13727580 432 + 68.0496 7292539 229 + 70.0651 21234184 668 + 71.073 2083873.4 65 + 84.0808 31720032 999 + 85.0887 3105205.2 97 + 86.0963 3929875.8 123 + 192.0492 4286031.5 134 + 220.0685 2513513 79 + 223.0794 3259362.5 102 + 259.1099 2430789.8 76 + 286.1334 3933566.2 123 + 287.1057 6747758 212 + 304.1123 11648938 366 + 314.1291 14200241 447 + 315.1365 7835175 246 + 316.0776 4937113.5 155 + 324.1189 16053987 505 + 325.1228 5590067.5 176 + 332.1057 8023461 252 + 334.117 3447691 108 + 339.1111 5790855 182 + 341.1206 8178976 257 + 368.1034 4828688.5 152 + 369.1 6662205 209 + 392.1105 3625766.2 114 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007908.txt b/Eawag/MSBNK-Eawag-EQ10007908.txt new file mode 100644 index 00000000000..f33c52cd11d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007908.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ10007908 +RECORD_TITLE: BI-9787; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100079 +CH$NAME: BI-9787 +CH$NAME: (2S)-3-[3-[[3-cyano-4-(difluoromethyl)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-methylsulfanylphenyl]-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H29F2N5O2S +CH$EXACT_MASS: 489.201002608 +CH$SMILES: CSC1=C(NC2=C(C#N)C(=CC(=N2)N2CC[C@@H](C2)N(C)C)C(F)F)C=C(C[C@H](C)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C24H29F2N5O2S/c1-14(24(32)33)9-15-5-6-20(34-4)19(10-15)28-23-18(12-27)17(22(25)26)11-21(29-23)31-8-7-16(13-31)30(2)3/h5-6,10-11,14,16,22H,7-9,13H2,1-4H3,(H,28,29)(H,32,33)/t14-,16-/m0/s1 +CH$LINK: PUBCHEM CID:171788231 +CH$LINK: INCHIKEY LPDOIXPRZOWBJV-HOCLYGCPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-521 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.346 min +MS$FOCUSED_ION: BASE_PEAK 490.2078 +MS$FOCUSED_ION: PRECURSOR_M/Z 490.2083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9630000000-f4274d3a03c995945172 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.89 + 58.0652 C3H8N+ 1 58.0651 1.45 + 63.023 C5H3+ 2 63.0229 1.28 + 65.0385 C5H5+ 2 65.0386 -0.73 + 68.0494 C4H6N+ 1 68.0495 -0.71 + 70.0651 C4H8N+ 1 70.0651 0.3 + 77.0386 C6H5+ 2 77.0386 -0.31 + 89.0386 C7H5+ 2 89.0386 0.7 + 91.0543 C7H7+ 2 91.0542 1.18 + 95.0492 C6H7O+ 2 95.0491 0.58 + 102.0466 C8H6+ 2 102.0464 2.27 + 103.0544 C8H7+ 2 103.0542 1.53 + 105.0449 C6H5N2+ 2 105.0447 1.87 + 114.0343 C8H4N+ 2 114.0338 3.74 + 115.0539 C4H6FN3+ 3 115.054 -1.26 + 117.0575 C8H7N+ 2 117.0573 2.12 + 130.0648 C9H8N+ 3 130.0651 -2.19 + 140.0497 C10H6N+ 3 140.0495 1.86 + 179.0601 C7H6FN5+ 3 179.0602 -0.16 + 188.0503 C6H6F2N4O+ 3 188.0504 -0.86 + 189.0451 C13H5N2+ 4 189.0447 1.99 + 190.0667 C11H9FNO+ 3 190.0663 2.07 + 203.06 C9H6FN5+ 3 203.0602 -0.88 + 204.0558 C5H10N5O2S+ 3 204.055 4.06 + 230.0722 C15H8N3+ 3 230.0713 3.91 + 236.063 C11H8F2N3O+ 4 236.063 0.04 + 244.0854 C8H14N5O2S+ 1 244.0863 -3.41 + 248.0621 C12H8F2N3O+ 6 248.063 -3.74 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 56.0495 4452389 290 + 58.0652 11814914 769 + 63.023 2580179.5 168 + 65.0385 4524946 294 + 68.0494 12211907 795 + 70.0651 3485817.2 227 + 77.0386 6669021 434 + 89.0386 6920234 450 + 91.0543 10789100 702 + 95.0492 2933759.2 191 + 102.0466 2309482.2 150 + 103.0544 2701146.2 175 + 105.0449 1841135.6 119 + 114.0343 1805502.2 117 + 115.0539 15334713 999 + 117.0575 3061374.2 199 + 130.0648 3448858.2 224 + 140.0497 4677571.5 304 + 179.0601 4080385.5 265 + 188.0503 2368684.5 154 + 189.0451 5319596.5 346 + 190.0667 2891832 188 + 203.06 3242379.5 211 + 204.0558 5751843.5 374 + 230.0722 7577908 493 + 236.063 4056847.2 264 + 244.0854 3344043.8 217 + 248.0621 3597453.2 234 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007909.txt b/Eawag/MSBNK-Eawag-EQ10007909.txt new file mode 100644 index 00000000000..de5b189e862 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007909.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10007909 +RECORD_TITLE: BI-9787; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100079 +CH$NAME: BI-9787 +CH$NAME: (2S)-3-[3-[[3-cyano-4-(difluoromethyl)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-methylsulfanylphenyl]-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H29F2N5O2S +CH$EXACT_MASS: 489.201002608 +CH$SMILES: CSC1=C(NC2=C(C#N)C(=CC(=N2)N2CC[C@@H](C2)N(C)C)C(F)F)C=C(C[C@H](C)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C24H29F2N5O2S/c1-14(24(32)33)9-15-5-6-20(34-4)19(10-15)28-23-18(12-27)17(22(25)26)11-21(29-23)31-8-7-16(13-31)30(2)3/h5-6,10-11,14,16,22H,7-9,13H2,1-4H3,(H,28,29)(H,32,33)/t14-,16-/m0/s1 +CH$LINK: PUBCHEM CID:171788231 +CH$LINK: INCHIKEY LPDOIXPRZOWBJV-HOCLYGCPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-521 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.346 min +MS$FOCUSED_ION: BASE_PEAK 490.2078 +MS$FOCUSED_ION: PRECURSOR_M/Z 490.2083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014r-9600000000-e875682643f6ee5af732 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 2.12 + 58.0652 C3H8N+ 1 58.0651 1.85 + 63.023 C5H3+ 2 63.0229 0.86 + 65.0385 C5H5+ 2 65.0386 -1.09 + 68.0495 C4H6N+ 1 68.0495 0.41 + 68.9792 C3HS+ 1 68.9793 -2.47 + 77.0387 C6H5+ 2 77.0386 1.97 + 89.0386 C7H5+ 2 89.0386 -0.24 + 91.0545 C7H7+ 1 91.0542 3.44 + 102.0463 C8H6+ 2 102.0464 -0.87 + 103.0545 C8H7+ 1 103.0542 3.08 + 105.0446 C6H5N2+ 2 105.0447 -0.89 + 114.0339 C8H4N+ 2 114.0338 0.86 + 115.0538 C4H6FN3+ 3 115.054 -1.8 + 130.0649 C9H8N+ 3 130.0651 -1.95 + 140.0498 C10H6N+ 3 140.0495 2.19 + 179.06 C7H6FN5+ 3 179.0602 -1.01 + 188.05 C6H6F2N4O+ 4 188.0504 -2.48 + 189.0447 C13H5N2+ 4 189.0447 0.05 + 203.0602 C9H6FN5+ 3 203.0602 0.32 + 204.0559 C5H10N5O2S+ 3 204.055 4.73 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 56.0496 3045526.2 231 + 58.0652 5571326.5 423 + 63.023 7637586 580 + 65.0385 8451694 641 + 68.0495 7750312 588 + 68.9792 3990590.5 303 + 77.0387 6199862 470 + 89.0386 13154650 999 + 91.0545 6581395.5 499 + 102.0463 2856259.8 216 + 103.0545 1442880.1 109 + 105.0446 1526878.1 115 + 114.0339 4267110.5 324 + 115.0538 12403915 941 + 130.0649 2158535.2 163 + 140.0498 6498531 493 + 179.06 3488755.5 264 + 188.05 4632402 351 + 189.0447 4466469.5 339 + 203.0602 2440875.8 185 + 204.0559 4198777.5 318 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007951.txt b/Eawag/MSBNK-Eawag-EQ10007951.txt new file mode 100644 index 00000000000..3b954e57faa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007951.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10007951 +RECORD_TITLE: BI-9787; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100079 +CH$NAME: BI-9787 +CH$NAME: (2S)-3-[3-[[3-cyano-4-(difluoromethyl)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-methylsulfanylphenyl]-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H29F2N5O2S +CH$EXACT_MASS: 489.201002608 +CH$SMILES: CSC1=C(NC2=C(C#N)C(=CC(=N2)N2CC[C@@H](C2)N(C)C)C(F)F)C=C(C[C@H](C)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C24H29F2N5O2S/c1-14(24(32)33)9-15-5-6-20(34-4)19(10-15)28-23-18(12-27)17(22(25)26)11-21(29-23)31-8-7-16(13-31)30(2)3/h5-6,10-11,14,16,22H,7-9,13H2,1-4H3,(H,28,29)(H,32,33)/t14-,16-/m0/s1 +CH$LINK: PUBCHEM CID:171788231 +CH$LINK: INCHIKEY LPDOIXPRZOWBJV-HOCLYGCPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.357 min +MS$FOCUSED_ION: BASE_PEAK 488.1934 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.1937 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000900000-a483a0d26e4f79a75910 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 488.1937 C24H28F2N5O2S- 1 488.1937 -0.1 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 488.1937 68474304 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007952.txt b/Eawag/MSBNK-Eawag-EQ10007952.txt new file mode 100644 index 00000000000..b74cd3cf00c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007952.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10007952 +RECORD_TITLE: BI-9787; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100079 +CH$NAME: BI-9787 +CH$NAME: (2S)-3-[3-[[3-cyano-4-(difluoromethyl)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-methylsulfanylphenyl]-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H29F2N5O2S +CH$EXACT_MASS: 489.201002608 +CH$SMILES: CSC1=C(NC2=C(C#N)C(=CC(=N2)N2CC[C@@H](C2)N(C)C)C(F)F)C=C(C[C@H](C)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C24H29F2N5O2S/c1-14(24(32)33)9-15-5-6-20(34-4)19(10-15)28-23-18(12-27)17(22(25)26)11-21(29-23)31-8-7-16(13-31)30(2)3/h5-6,10-11,14,16,22H,7-9,13H2,1-4H3,(H,28,29)(H,32,33)/t14-,16-/m0/s1 +CH$LINK: PUBCHEM CID:171788231 +CH$LINK: INCHIKEY LPDOIXPRZOWBJV-HOCLYGCPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.357 min +MS$FOCUSED_ION: BASE_PEAK 488.1934 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.1937 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000900000-dd872bcdd2e5bd208811 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 163.0453 C4H8FN4S- 3 163.0459 -3.68 + 330.0892 C19H16F2OS- 3 330.0895 -1.06 + 379.1397 C21H20FN4S- 4 379.1398 -0.19 + 385.1296 C20H19F2N4S- 1 385.1304 -2.18 + 394.1504 C21H21FN5S- 5 394.1507 -0.7 + 399.1458 C21H21F2N4S- 2 399.146 -0.6 + 414.1566 C21H22F2N5S- 2 414.1569 -0.79 + 417.1936 C22H27F2N4S- 1 417.193 1.47 + 424.198 C23H27FN5S- 2 424.1977 0.8 + 428.1723 C22H24F2N5S- 2 428.1726 -0.66 + 442.1884 C23H26F2N5S- 1 442.1882 0.36 + 443.1351 C22H21F2N4O2S- 1 443.1359 -1.77 + 444.2045 C23H28F2N5S- 1 444.2039 1.34 + 488.1938 C24H28F2N5O2S- 1 488.1937 0.15 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 163.0453 597563.5 14 + 330.0892 87846.5 2 + 379.1397 158127.3 3 + 385.1296 451792 10 + 394.1504 280215.7 6 + 399.1458 2011826.8 48 + 414.1566 758632.9 18 + 417.1936 523267.2 12 + 424.198 1103448.1 26 + 428.1723 202419.4 4 + 442.1884 491804.8 11 + 443.1351 1426757.1 34 + 444.2045 735900.1 17 + 488.1938 41123096 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007953.txt b/Eawag/MSBNK-Eawag-EQ10007953.txt new file mode 100644 index 00000000000..ccae9fa0e46 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007953.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10007953 +RECORD_TITLE: BI-9787; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100079 +CH$NAME: BI-9787 +CH$NAME: (2S)-3-[3-[[3-cyano-4-(difluoromethyl)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-methylsulfanylphenyl]-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H29F2N5O2S +CH$EXACT_MASS: 489.201002608 +CH$SMILES: CSC1=C(NC2=C(C#N)C(=CC(=N2)N2CC[C@@H](C2)N(C)C)C(F)F)C=C(C[C@H](C)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C24H29F2N5O2S/c1-14(24(32)33)9-15-5-6-20(34-4)19(10-15)28-23-18(12-27)17(22(25)26)11-21(29-23)31-8-7-16(13-31)30(2)3/h5-6,10-11,14,16,22H,7-9,13H2,1-4H3,(H,28,29)(H,32,33)/t14-,16-/m0/s1 +CH$LINK: PUBCHEM CID:171788231 +CH$LINK: INCHIKEY LPDOIXPRZOWBJV-HOCLYGCPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.357 min +MS$FOCUSED_ION: BASE_PEAK 488.1934 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.1937 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dr-0206900000-2bdee335842681397c4d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 163.046 C4H8FN4S- 2 163.0459 0.44 + 165.0622 C9H11NS- 4 165.0618 2.69 + 279.143 C16H19F2NO- 5 279.144 -3.55 + 330.089 C19H16F2OS- 3 330.0895 -1.71 + 344.1097 C22H15FNO2- 4 344.1092 1.22 + 373.1299 C24H20FNS- 4 373.1306 -1.75 + 379.139 C21H20FN4S- 3 379.1398 -2.04 + 383.1135 C20H17F2N4S- 1 383.1147 -3.24 + 385.1301 C20H19F2N4S- 2 385.1304 -0.67 + 387.146 C20H21F2N4S- 2 387.146 -0.1 + 388.1595 C24H21FN2O2- 5 388.1593 0.71 + 396.2016 C24H26F2N2O- 2 396.2019 -0.78 + 399.1458 C21H21F2N4S- 2 399.146 -0.6 + 414.157 C21H22F2N5S- 2 414.1569 0.17 + 417.1937 C22H27F2N4S- 1 417.193 1.69 + 424.1982 C23H27FN5S- 2 424.1977 1.16 + 428.1731 C22H24F2N5S- 2 428.1726 1.13 + 429.1812 C22H25F2N5S- 2 429.1804 1.81 + 488.1946 C24H28F2N5O2S- 1 488.1937 1.71 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 163.046 1544489 335 + 165.0622 537972.3 116 + 279.143 230361 50 + 330.089 236909.1 51 + 344.1097 192016.5 41 + 373.1299 571583.2 124 + 379.139 761567.1 165 + 383.1135 265426.5 57 + 385.1301 1532035 332 + 387.146 234972.9 51 + 388.1595 843671.4 183 + 396.2016 407658 88 + 399.1458 1225955 266 + 414.157 4599303.5 999 + 417.1937 263687.6 57 + 424.1982 639465.2 138 + 428.1731 1245959.5 270 + 429.1812 229388.9 49 + 488.1946 1353216.6 293 +// diff --git a/Eawag/MSBNK-Eawag-EQ10007959.txt b/Eawag/MSBNK-Eawag-EQ10007959.txt new file mode 100644 index 00000000000..a1032f05f13 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10007959.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10007959 +RECORD_TITLE: BI-9787; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100079 +CH$NAME: BI-9787 +CH$NAME: (2S)-3-[3-[[3-cyano-4-(difluoromethyl)-6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]amino]-4-methylsulfanylphenyl]-2-methylpropanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H29F2N5O2S +CH$EXACT_MASS: 489.201002608 +CH$SMILES: CSC1=C(NC2=C(C#N)C(=CC(=N2)N2CC[C@@H](C2)N(C)C)C(F)F)C=C(C[C@H](C)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C24H29F2N5O2S/c1-14(24(32)33)9-15-5-6-20(34-4)19(10-15)28-23-18(12-27)17(22(25)26)11-21(29-23)31-8-7-16(13-31)30(2)3/h5-6,10-11,14,16,22H,7-9,13H2,1-4H3,(H,28,29)(H,32,33)/t14-,16-/m0/s1 +CH$LINK: PUBCHEM CID:171788231 +CH$LINK: INCHIKEY LPDOIXPRZOWBJV-HOCLYGCPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.357 min +MS$FOCUSED_ION: BASE_PEAK 488.1934 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.1937 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-06di-9000000000-26f671618497ebad4b9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9758 CNS- 1 57.9757 1.96 + 65.0146 C3HN2- 1 65.0145 1.06 + 74.0035 C5N- 1 74.0036 -1.11 + 89.0146 C5HN2- 2 89.0145 0.92 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.9758 309207.9 649 + 65.0146 475712.9 999 + 74.0035 396706.8 833 + 89.0146 132808.8 278 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008101.txt b/Eawag/MSBNK-Eawag-EQ10008101.txt new file mode 100644 index 00000000000..84419eda618 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008101.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10008101 +RECORD_TITLE: BI-5209; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100081 +CH$NAME: BI-5209 +CH$NAME: 2-methyl-5-[2-[(3R)-3-[1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NN4C=CC=CC4=N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-17-25-15-21-18(14-26-23(21)27-17)5-10-30-11-6-20(16-30)33-19-7-12-31(13-8-19)24-28-22-4-2-3-9-32(22)29-24/h2-4,9,14-15,19-20H,5-8,10-13,16H2,1H3,(H,25,26,27)/t20-/m1/s1 +CH$LINK: PUBCHEM CID:172875079 +CH$LINK: INCHIKEY BMFCOQZUNMZSKH-HXUWFJFHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.800 min +MS$FOCUSED_ION: BASE_PEAK 224.1342 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-0d744edbc60bf5aea3f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 199.0983 C11H11N4+ 2 199.0978 2.15 + 201.1127 C11H13N4+ 1 201.1135 -3.76 + 229.1451 C13H17N4+ 2 229.1448 1.6 + 447.2616 C24H31N8O+ 1 447.2615 0.08 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 199.0983 272310.2 6 + 201.1127 242027.5 5 + 229.1451 142475.1 3 + 447.2616 45198008 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008102.txt b/Eawag/MSBNK-Eawag-EQ10008102.txt new file mode 100644 index 00000000000..db28c42bb91 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008102.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10008102 +RECORD_TITLE: BI-5209; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100081 +CH$NAME: BI-5209 +CH$NAME: 2-methyl-5-[2-[(3R)-3-[1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NN4C=CC=CC4=N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-17-25-15-21-18(14-26-23(21)27-17)5-10-30-11-6-20(16-30)33-19-7-12-31(13-8-19)24-28-22-4-2-3-9-32(22)29-24/h2-4,9,14-15,19-20H,5-8,10-13,16H2,1H3,(H,25,26,27)/t20-/m1/s1 +CH$LINK: PUBCHEM CID:172875079 +CH$LINK: INCHIKEY BMFCOQZUNMZSKH-HXUWFJFHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.800 min +MS$FOCUSED_ION: BASE_PEAK 224.1342 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f6t-0690700000-de5770f94c9bf24167b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0648 C5H8N+ 1 82.0651 -3.39 + 100.0756 C5H10NO+ 1 100.0757 -0.41 + 147.0666 C7H7N4+ 1 147.0665 0.48 + 160.0867 C9H10N3+ 1 160.0869 -1.31 + 188.1186 C11H14N3+ 1 188.1182 1.85 + 199.0978 C11H11N4+ 1 199.0978 -0.15 + 201.1135 C11H13N4+ 1 201.1135 0.03 + 229.1448 C13H17N4+ 1 229.1448 0 + 247.1553 C13H19N4O+ 1 247.1553 -0.23 + 447.2617 C24H31N8O+ 1 447.2615 0.35 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 82.0648 125247.2 9 + 100.0756 134179.7 10 + 147.0666 487940.9 37 + 160.0867 379066.9 28 + 188.1186 114118.5 8 + 199.0978 11216852 852 + 201.1135 13143203 999 + 229.1448 2710994.8 206 + 247.1553 149811.8 11 + 447.2617 12807301 973 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008103.txt b/Eawag/MSBNK-Eawag-EQ10008103.txt new file mode 100644 index 00000000000..8a4655e2c75 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008103.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10008103 +RECORD_TITLE: BI-5209; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100081 +CH$NAME: BI-5209 +CH$NAME: 2-methyl-5-[2-[(3R)-3-[1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NN4C=CC=CC4=N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-17-25-15-21-18(14-26-23(21)27-17)5-10-30-11-6-20(16-30)33-19-7-12-31(13-8-19)24-28-22-4-2-3-9-32(22)29-24/h2-4,9,14-15,19-20H,5-8,10-13,16H2,1H3,(H,25,26,27)/t20-/m1/s1 +CH$LINK: PUBCHEM CID:172875079 +CH$LINK: INCHIKEY BMFCOQZUNMZSKH-HXUWFJFHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.800 min +MS$FOCUSED_ION: BASE_PEAK 224.1342 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f6t-0960000000-6e551fd25e214af7f2e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0648 C4H8N+ 1 70.0651 -4.93 + 82.0654 C5H8N+ 1 82.0651 2.94 + 100.0755 C5H10NO+ 1 100.0757 -1.55 + 147.0664 C7H7N4+ 1 147.0665 -0.77 + 160.0868 C9H10N3+ 1 160.0869 -1.03 + 162.1029 C9H12N3+ 1 162.1026 2.22 + 171.0914 C11H11N2+ 1 171.0917 -1.62 + 173.082 C9H9N4+ 1 173.0822 -1.19 + 188.1179 C11H14N3+ 1 188.1182 -1.72 + 199.0977 C11H11N4+ 1 199.0978 -0.54 + 201.1134 C11H13N4+ 1 201.1135 -0.5 + 212.1181 C13H14N3+ 1 212.1182 -0.72 + 229.1445 C13H17N4+ 1 229.1448 -0.99 + 247.1551 C13H19N4O+ 2 247.1553 -0.97 + 447.2613 C24H31N8O+ 1 447.2615 -0.47 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 70.0648 110422.1 6 + 82.0654 330169.6 20 + 100.0755 277559.7 16 + 147.0664 5798138.5 354 + 160.0868 2060331.4 126 + 162.1029 344323.6 21 + 171.0914 186620.2 11 + 173.082 1332566.1 81 + 188.1179 167255.3 10 + 199.0977 14854592 908 + 201.1134 16328884 999 + 212.1181 271251.8 16 + 229.1445 952530 58 + 247.1551 99445 6 + 447.2613 162816.3 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008104.txt b/Eawag/MSBNK-Eawag-EQ10008104.txt new file mode 100644 index 00000000000..3b77f10c9b9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008104.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10008104 +RECORD_TITLE: BI-5209; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100081 +CH$NAME: BI-5209 +CH$NAME: 2-methyl-5-[2-[(3R)-3-[1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NN4C=CC=CC4=N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-17-25-15-21-18(14-26-23(21)27-17)5-10-30-11-6-20(16-30)33-19-7-12-31(13-8-19)24-28-22-4-2-3-9-32(22)29-24/h2-4,9,14-15,19-20H,5-8,10-13,16H2,1H3,(H,25,26,27)/t20-/m1/s1 +CH$LINK: PUBCHEM CID:172875079 +CH$LINK: INCHIKEY BMFCOQZUNMZSKH-HXUWFJFHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.800 min +MS$FOCUSED_ION: BASE_PEAK 224.1342 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0910000000-781c5f765db2ac585de8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.65 + 70.0651 C4H8N+ 1 70.0651 -0.03 + 80.0495 C5H6N+ 1 80.0495 0.25 + 82.065 C5H8N+ 1 82.0651 -1.53 + 95.06 C5H7N2+ 1 95.0604 -3.87 + 100.0757 C5H10NO+ 1 100.0757 -0.1 + 119.0601 C7H7N2+ 1 119.0604 -2.1 + 120.0558 C6H6N3+ 1 120.0556 1.07 + 121.076 C7H9N2+ 1 121.076 -0.02 + 133.0754 C8H9N2+ 1 133.076 -4.61 + 134.059 C6H6N4+ 1 134.0587 1.96 + 134.0716 C7H8N3+ 1 134.0713 2.17 + 135.0666 C6H7N4+ 1 135.0665 0.6 + 145.0506 C7H5N4+ 1 145.0509 -1.97 + 146.0712 C8H8N3+ 1 146.0713 -0.18 + 147.0665 C7H7N4+ 1 147.0665 -0.46 + 159.067 C8H7N4+ 1 159.0665 3.29 + 160.0868 C9H10N3+ 1 160.0869 -0.55 + 162.1028 C9H12N3+ 1 162.1026 1.09 + 163.0609 C7H7N4O+ 2 163.0614 -3.51 + 171.092 C11H11N2+ 1 171.0917 1.95 + 173.0821 C9H9N4+ 1 173.0822 -0.39 + 197.0823 C11H9N4+ 1 197.0822 0.44 + 199.0977 C11H11N4+ 1 199.0978 -0.38 + 201.1134 C11H13N4+ 1 201.1135 -0.12 + 212.1186 C13H14N3+ 2 212.1182 1.94 + 229.1445 C13H17N4+ 1 229.1448 -1.33 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 55.0543 276232.4 24 + 70.0651 160035.1 13 + 80.0495 143218.5 12 + 82.065 447505.4 39 + 95.06 301896.6 26 + 100.0757 382635.1 33 + 119.0601 134950.7 11 + 120.0558 362611.9 31 + 121.076 174110.5 15 + 133.0754 292644.9 25 + 134.059 119438.1 10 + 134.0716 73885.7 6 + 135.0666 176691.5 15 + 145.0506 288761.7 25 + 146.0712 542564.9 47 + 147.0665 10755972 939 + 159.067 61462.8 5 + 160.0868 2691109.8 234 + 162.1028 657442.9 57 + 163.0609 210114.8 18 + 171.092 159629.1 13 + 173.0821 4277658 373 + 197.0823 167368.5 14 + 199.0977 11441043 999 + 201.1134 6642226.5 579 + 212.1186 99236.6 8 + 229.1445 78626.2 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008105.txt b/Eawag/MSBNK-Eawag-EQ10008105.txt new file mode 100644 index 00000000000..105d0725bfd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008105.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ10008105 +RECORD_TITLE: BI-5209; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100081 +CH$NAME: BI-5209 +CH$NAME: 2-methyl-5-[2-[(3R)-3-[1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NN4C=CC=CC4=N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-17-25-15-21-18(14-26-23(21)27-17)5-10-30-11-6-20(16-30)33-19-7-12-31(13-8-19)24-28-22-4-2-3-9-32(22)29-24/h2-4,9,14-15,19-20H,5-8,10-13,16H2,1H3,(H,25,26,27)/t20-/m1/s1 +CH$LINK: PUBCHEM CID:172875079 +CH$LINK: INCHIKEY BMFCOQZUNMZSKH-HXUWFJFHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.800 min +MS$FOCUSED_ION: BASE_PEAK 224.1342 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-1900000000-73b45ba67feef0f4dd08 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.46 + 65.0385 C5H5+ 1 65.0386 -1.2 + 67.0541 C5H7+ 1 67.0542 -1.16 + 68.0496 C4H6N+ 1 68.0495 1.65 + 69.0445 C3H5N2+ 1 69.0447 -3.69 + 70.0652 C4H8N+ 1 70.0651 1.17 + 78.0341 C5H4N+ 1 78.0338 2.91 + 80.0495 C5H6N+ 1 80.0495 -0.13 + 81.0572 C5H7N+ 1 81.0573 -0.84 + 82.0651 C5H8N+ 1 82.0651 -0.6 + 92.0496 C6H6N+ 1 92.0495 1.47 + 94.0653 C6H8N+ 1 94.0651 1.89 + 95.0603 C5H7N2+ 1 95.0604 -0.9 + 96.0443 C5H6NO+ 1 96.0444 -1.05 + 100.0756 C5H10NO+ 1 100.0757 -0.71 + 105.0446 C6H5N2+ 1 105.0447 -1.4 + 107.0604 C6H7N2+ 1 107.0604 -0.13 + 110.0602 C6H8NO+ 1 110.06 1.35 + 119.0604 C7H7N2+ 1 119.0604 -0.11 + 120.0556 C6H6N3+ 1 120.0556 -0.58 + 121.0759 C7H9N2+ 1 121.076 -0.84 + 131.0604 C8H7N2+ 1 131.0604 0.54 + 132.0682 C8H8N2+ 1 132.0682 -0.03 + 133.0639 C7H7N3+ 1 133.0634 3.67 + 133.0758 C8H9N2+ 1 133.076 -1.86 + 134.0591 C6H6N4+ 1 134.0587 3.22 + 135.0664 C6H7N4+ 1 135.0665 -0.98 + 145.0509 C7H5N4+ 1 145.0509 0.35 + 146.0713 C8H8N3+ 1 146.0713 0.45 + 147.0664 C7H7N4+ 1 147.0665 -0.56 + 159.0659 C8H7N4+ 1 159.0665 -3.81 + 160.087 C9H10N3+ 1 160.0869 0.5 + 162.1023 C9H12N3+ 1 162.1026 -1.64 + 163.0613 C7H7N4O+ 1 163.0614 -0.8 + 173.0821 C9H9N4+ 1 173.0822 -0.48 + 185.0818 C10H9N4+ 1 185.0822 -1.78 + 197.0817 C11H9N4+ 1 197.0822 -2.2 + 199.0978 C11H11N4+ 1 199.0978 -0.15 + 201.1136 C11H13N4+ 1 201.1135 0.48 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 55.0542 592532.7 47 + 65.0385 147105.2 11 + 67.0541 63285.3 5 + 68.0496 111157.7 8 + 69.0445 117246.3 9 + 70.0652 144923.8 11 + 78.0341 174753.4 14 + 80.0495 682960.2 54 + 81.0572 246738.5 19 + 82.0651 623285.9 50 + 92.0496 331944.6 26 + 94.0653 119312.6 9 + 95.0603 842880.7 67 + 96.0443 464732.5 37 + 100.0756 214384.2 17 + 105.0446 212475.5 17 + 107.0604 110472.6 8 + 110.0602 130699.9 10 + 119.0604 462580.2 37 + 120.0556 1231690.9 98 + 121.0759 257385.3 20 + 131.0604 61371.4 4 + 132.0682 164904.6 13 + 133.0639 89100.4 7 + 133.0758 962301.4 77 + 134.0591 397034.1 31 + 135.0664 267774.5 21 + 145.0509 878825.9 70 + 146.0713 918000.2 73 + 147.0664 12450357 999 + 159.0659 208811.8 16 + 160.087 2172146.2 174 + 162.1023 340418.7 27 + 163.0613 724939.6 58 + 173.0821 4509106 361 + 185.0818 132037.2 10 + 197.0817 413966.8 33 + 199.0978 6345023 509 + 201.1136 1423487.4 114 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008106.txt b/Eawag/MSBNK-Eawag-EQ10008106.txt new file mode 100644 index 00000000000..7ccc2b5723a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008106.txt @@ -0,0 +1,134 @@ +ACCESSION: MSBNK-Eawag-EQ10008106 +RECORD_TITLE: BI-5209; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100081 +CH$NAME: BI-5209 +CH$NAME: 2-methyl-5-[2-[(3R)-3-[1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NN4C=CC=CC4=N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-17-25-15-21-18(14-26-23(21)27-17)5-10-30-11-6-20(16-30)33-19-7-12-31(13-8-19)24-28-22-4-2-3-9-32(22)29-24/h2-4,9,14-15,19-20H,5-8,10-13,16H2,1H3,(H,25,26,27)/t20-/m1/s1 +CH$LINK: PUBCHEM CID:172875079 +CH$LINK: INCHIKEY BMFCOQZUNMZSKH-HXUWFJFHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.800 min +MS$FOCUSED_ION: BASE_PEAK 224.1342 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-2900000000-2c08715a416f15bec30f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.68 + 55.0542 C4H7+ 1 55.0542 -0.6 + 65.0386 C5H5+ 1 65.0386 -0.38 + 67.0416 C4H5N+ 1 67.0417 -1.12 + 67.0544 C5H7+ 1 67.0542 2.37 + 68.0495 C4H6N+ 1 68.0495 0.86 + 69.0447 C3H5N2+ 1 69.0447 -0.93 + 78.0339 C5H4N+ 1 78.0338 1.25 + 79.0417 C5H5N+ 1 79.0417 0.41 + 80.0494 C5H6N+ 1 80.0495 -0.6 + 81.057 C5H7N+ 1 81.0573 -3.56 + 82.065 C5H8N+ 1 82.0651 -1.9 + 92.0495 C6H6N+ 1 92.0495 -0.02 + 93.0447 C5H5N2+ 1 93.0447 -0.54 + 93.0572 C6H7N+ 1 93.0573 -1.23 + 94.0651 C6H8N+ 1 94.0651 -0.3 + 95.0604 C5H7N2+ 1 95.0604 0.39 + 96.0444 C5H6NO+ 1 96.0444 0.06 + 100.0757 C5H10NO+ 1 100.0757 -0.18 + 105.0446 C6H5N2+ 1 105.0447 -1.61 + 107.0604 C6H7N2+ 1 107.0604 0.37 + 110.0599 C6H8NO+ 1 110.06 -1.28 + 118.0524 C7H6N2+ 1 118.0525 -1.23 + 119.0477 C6H5N3+ 1 119.0478 -0.73 + 119.0603 C7H7N2+ 1 119.0604 -0.62 + 120.0556 C6H6N3+ 1 120.0556 -0.07 + 121.0759 C7H9N2+ 1 121.076 -1.22 + 131.0602 C8H7N2+ 1 131.0604 -1.32 + 132.0678 C8H8N2+ 1 132.0682 -2.81 + 133.0638 C7H7N3+ 1 133.0634 2.75 + 133.0758 C8H9N2+ 1 133.076 -1.51 + 134.0587 C6H6N4+ 1 134.0587 0.26 + 135.0666 C6H7N4+ 1 135.0665 0.49 + 145.0508 C7H5N4+ 1 145.0509 -0.39 + 146.0711 C8H8N3+ 1 146.0713 -1.12 + 147.0664 C7H7N4+ 1 147.0665 -0.56 + 147.0786 C8H9N3+ 1 147.0791 -3.17 + 148.0865 C8H10N3+ 1 148.0869 -2.62 + 160.0868 C9H10N3+ 1 160.0869 -0.74 + 162.1018 C9H12N3+ 1 162.1026 -4.94 + 163.0615 C7H7N4O+ 1 163.0614 0.14 + 173.0821 C9H9N4+ 1 173.0822 -0.3 + 185.082 C10H9N4+ 1 185.0822 -1.12 + 197.0818 C11H9N4+ 1 197.0822 -1.81 + 199.0978 C11H11N4+ 1 199.0978 0.08 + 201.1132 C11H13N4+ 1 201.1135 -1.34 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 53.0385 212267.3 21 + 55.0542 780669.4 77 + 65.0386 345695.6 34 + 67.0416 122680.1 12 + 67.0544 103057.1 10 + 68.0495 314287.8 31 + 69.0447 226499.5 22 + 78.0339 582935 57 + 79.0417 162418.7 16 + 80.0494 917210.8 90 + 81.057 300936 29 + 82.065 456073 45 + 92.0495 858314.4 85 + 93.0447 179361.9 17 + 93.0572 132449.8 13 + 94.0651 246719.9 24 + 95.0604 878816.9 87 + 96.0444 1232405.9 122 + 100.0757 215704.7 21 + 105.0446 396914.5 39 + 107.0604 71201.8 7 + 110.0599 201388 19 + 118.0524 63838.1 6 + 119.0477 633511.9 62 + 119.0603 707750 70 + 120.0556 1510237.9 149 + 121.0759 145446.6 14 + 131.0602 128244.5 12 + 132.0678 160201.2 15 + 133.0638 60818.4 6 + 133.0758 896325.3 88 + 134.0587 743567 73 + 135.0666 168065.6 16 + 145.0508 1484665.9 147 + 146.0711 1095502.2 108 + 147.0664 10073200 999 + 147.0786 591206.9 58 + 148.0865 106673 10 + 160.0868 967938.6 95 + 162.1018 121403.9 12 + 163.0615 1103507.1 109 + 173.0821 2270325.8 225 + 185.082 146944.7 14 + 197.0818 445664.2 44 + 199.0978 1950621.6 193 + 201.1132 183791.9 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008107.txt b/Eawag/MSBNK-Eawag-EQ10008107.txt new file mode 100644 index 00000000000..af69fd08590 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008107.txt @@ -0,0 +1,140 @@ +ACCESSION: MSBNK-Eawag-EQ10008107 +RECORD_TITLE: BI-5209; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100081 +CH$NAME: BI-5209 +CH$NAME: 2-methyl-5-[2-[(3R)-3-[1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NN4C=CC=CC4=N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-17-25-15-21-18(14-26-23(21)27-17)5-10-30-11-6-20(16-30)33-19-7-12-31(13-8-19)24-28-22-4-2-3-9-32(22)29-24/h2-4,9,14-15,19-20H,5-8,10-13,16H2,1H3,(H,25,26,27)/t20-/m1/s1 +CH$LINK: PUBCHEM CID:172875079 +CH$LINK: INCHIKEY BMFCOQZUNMZSKH-HXUWFJFHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.800 min +MS$FOCUSED_ION: BASE_PEAK 224.1342 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9800000000-c0e1fd475a475a6f25c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.32 + 52.0182 C3H2N+ 1 52.0182 1.27 + 53.0385 C4H5+ 1 53.0386 -0.97 + 55.0541 C4H7+ 1 55.0542 -1.63 + 56.0495 C3H6N+ 1 56.0495 0.42 + 64.0183 C4H2N+ 1 64.0182 1.38 + 65.0385 C5H5+ 1 65.0386 -0.62 + 66.0339 C4H4N+ 1 66.0338 0.42 + 67.0416 C4H5N+ 1 67.0417 -0.21 + 67.0542 C5H7+ 1 67.0542 0.09 + 68.0495 C4H6N+ 1 68.0495 0.75 + 69.0448 C3H5N2+ 1 69.0447 0.51 + 70.0651 C4H8N+ 1 70.0651 -0.14 + 78.0338 C5H4N+ 1 78.0338 -0.81 + 79.0415 C5H5N+ 1 79.0417 -2.29 + 80.0495 C5H6N+ 1 80.0495 -0.03 + 81.0574 C5H7N+ 1 81.0573 0.86 + 82.0287 C4H4NO+ 1 82.0287 -0.49 + 82.0651 C5H8N+ 1 82.0651 -0.69 + 92.037 C5H4N2+ 1 92.0369 1.09 + 92.0493 C6H6N+ 1 92.0495 -1.59 + 93.0447 C5H5N2+ 1 93.0447 0.11 + 93.0573 C6H7N+ 1 93.0573 0.49 + 94.0527 C5H6N2+ 1 94.0525 2 + 94.0653 C6H8N+ 1 94.0651 1.56 + 95.0604 C5H7N2+ 1 95.0604 -0.18 + 96.0444 C5H6NO+ 1 96.0444 -0.42 + 105.0447 C6H5N2+ 1 105.0447 -0.31 + 110.06 C6H8NO+ 1 110.06 -0.59 + 118.04 C6H4N3+ 1 118.04 0.29 + 118.0527 C7H6N2+ 1 118.0525 1.04 + 119.0478 C6H5N3+ 1 119.0478 0.1 + 119.0601 C7H7N2+ 1 119.0604 -1.97 + 120.0557 C6H6N3+ 1 120.0556 0.24 + 131.0604 C8H7N2+ 1 131.0604 0.19 + 132.0679 C8H8N2+ 1 132.0682 -2.57 + 133.0639 C7H7N3+ 1 133.0634 3.21 + 133.0762 C8H9N2+ 1 133.076 1.35 + 134.0588 C6H6N4+ 1 134.0587 0.6 + 134.0707 C7H8N3+ 1 134.0713 -4.55 + 145.0508 C7H5N4+ 1 145.0509 -0.71 + 146.0709 C8H8N3+ 1 146.0713 -2.69 + 147.0664 C7H7N4+ 1 147.0665 -0.77 + 147.0785 C8H9N3+ 1 147.0791 -4 + 160.0877 C9H10N3+ 2 160.0869 4.79 + 163.0617 C7H7N4O+ 1 163.0614 1.73 + 173.0825 C9H9N4+ 1 173.0822 1.9 + 185.0818 C10H9N4+ 1 185.0822 -1.78 + 197.0817 C11H9N4+ 1 197.0822 -2.58 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 51.0229 148131.8 34 + 52.0182 60205.3 14 + 53.0385 479425 112 + 55.0541 778079.3 181 + 56.0495 129836.1 30 + 64.0183 100695.3 23 + 65.0385 1711242.2 400 + 66.0339 203616.4 47 + 67.0416 231835.9 54 + 67.0542 142801 33 + 68.0495 280371.3 65 + 69.0448 142724.7 33 + 70.0651 173389.3 40 + 78.0338 2030872.5 474 + 79.0415 584312.6 136 + 80.0495 916251.5 214 + 81.0574 133781.3 31 + 82.0287 59029.7 13 + 82.0651 340869.1 79 + 92.037 219660.4 51 + 92.0493 1095117.4 256 + 93.0447 794803.4 185 + 93.0573 173186.6 40 + 94.0527 139768.5 32 + 94.0653 119748.9 28 + 95.0604 235983.7 55 + 96.0444 4021255.8 940 + 105.0447 563413.8 131 + 110.06 215731.5 50 + 118.04 364100.2 85 + 118.0527 287956.8 67 + 119.0478 1956488.5 457 + 119.0601 454161.6 106 + 120.0557 920857.9 215 + 131.0604 132803.7 31 + 132.0679 127745.2 29 + 133.0639 83704.4 19 + 133.0762 203611.6 47 + 134.0588 674381.1 157 + 134.0707 104396.7 24 + 145.0508 1504811.8 351 + 146.0709 735623 172 + 147.0664 4271612 999 + 147.0785 258622.1 60 + 160.0877 118459.9 27 + 163.0617 629234.8 147 + 173.0825 188467 44 + 185.0818 79273.5 18 + 197.0817 131105.7 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008108.txt b/Eawag/MSBNK-Eawag-EQ10008108.txt new file mode 100644 index 00000000000..4bb2930d0ae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008108.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Eawag-EQ10008108 +RECORD_TITLE: BI-5209; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100081 +CH$NAME: BI-5209 +CH$NAME: 2-methyl-5-[2-[(3R)-3-[1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NN4C=CC=CC4=N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-17-25-15-21-18(14-26-23(21)27-17)5-10-30-11-6-20(16-30)33-19-7-12-31(13-8-19)24-28-22-4-2-3-9-32(22)29-24/h2-4,9,14-15,19-20H,5-8,10-13,16H2,1H3,(H,25,26,27)/t20-/m1/s1 +CH$LINK: PUBCHEM CID:172875079 +CH$LINK: INCHIKEY BMFCOQZUNMZSKH-HXUWFJFHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.800 min +MS$FOCUSED_ION: BASE_PEAK 224.1342 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00mk-9200000000-6b1e875b60e1110f8cc6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.22 + 51.0229 C4H3+ 1 51.0229 -0.77 + 52.0182 C3H2N+ 1 52.0182 0.03 + 52.0307 C4H4+ 1 52.0308 -0.25 + 53.0386 C4H5+ 1 53.0386 0.9 + 54.0339 C3H4N+ 1 54.0338 0.93 + 55.0542 C4H7+ 1 55.0542 -0.8 + 56.0496 C3H6N+ 1 56.0495 1.37 + 63.023 C5H3+ 1 63.0229 0.5 + 64.0181 C4H2N+ 1 64.0182 -0.53 + 65.0386 C5H5+ 1 65.0386 -0.38 + 66.0337 C4H4N+ 1 66.0338 -1.31 + 67.0416 C4H5N+ 1 67.0417 -0.66 + 68.0495 C4H6N+ 1 68.0495 0.64 + 70.0653 C4H8N+ 1 70.0651 2.04 + 77.0385 C6H5+ 1 77.0386 -1.6 + 78.0338 C5H4N+ 1 78.0338 -0.02 + 79.0417 C5H5N+ 1 79.0417 0.12 + 80.0495 C5H6N+ 1 80.0495 0.35 + 81.0573 C5H7N+ 1 81.0573 0.2 + 82.0287 C4H4NO+ 1 82.0287 -0.59 + 82.065 C5H8N+ 1 82.0651 -1.71 + 92.0369 C5H4N2+ 1 92.0369 0.18 + 92.0494 C6H6N+ 1 92.0495 -1.26 + 93.0447 C5H5N2+ 1 93.0447 -0.13 + 93.0569 C6H7N+ 1 93.0573 -4.84 + 94.0525 C5H6N2+ 1 94.0525 -0.6 + 96.0444 C5H6NO+ 1 96.0444 -0.18 + 105.0446 C6H5N2+ 1 105.0447 -0.96 + 110.0602 C6H8NO+ 1 110.06 1.63 + 118.0401 C6H4N3+ 1 118.04 1.38 + 118.0527 C7H6N2+ 1 118.0525 1.23 + 119.0479 C6H5N3+ 1 119.0478 1.07 + 119.06 C7H7N2+ 1 119.0604 -2.93 + 120.0558 C6H6N3+ 1 120.0556 1.26 + 131.0607 C8H7N2+ 1 131.0604 2.17 + 134.059 C6H6N4+ 1 134.0587 2.19 + 145.051 C7H5N4+ 1 145.0509 0.87 + 146.0717 C8H8N3+ 1 146.0713 3.06 + 147.0666 C7H7N4+ 1 147.0665 0.27 + 163.0616 C7H7N4O+ 1 163.0614 0.7 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 50.0151 104196.7 24 + 51.0229 719042.7 170 + 52.0182 139560.1 33 + 52.0307 122800.9 29 + 53.0386 457753.7 108 + 54.0339 126769.5 30 + 55.0542 399801 94 + 56.0496 153843.4 36 + 63.023 119603.9 28 + 64.0181 255785.8 60 + 65.0386 2104084 499 + 66.0337 571495.2 135 + 67.0416 389232 92 + 68.0495 176154.8 41 + 70.0653 94928.2 22 + 77.0385 66294.6 15 + 78.0338 3604703.2 855 + 79.0417 600877.7 142 + 80.0495 624704.4 148 + 81.0573 94359.9 22 + 82.0287 115441.9 27 + 82.065 131758.8 31 + 92.0369 676198.5 160 + 92.0494 529753 125 + 93.0447 652802.2 154 + 93.0569 92166.5 21 + 94.0525 107815.4 25 + 96.0444 4207419 999 + 105.0446 562952.9 133 + 110.0602 105656.1 25 + 118.0401 264642.7 62 + 118.0527 192522.4 45 + 119.0479 1514025.6 359 + 119.06 211147.8 50 + 120.0558 300926 71 + 131.0607 152690.2 36 + 134.059 261541.1 62 + 145.051 427898.2 101 + 146.0717 358974 85 + 147.0666 782203.9 185 + 163.0616 146811.1 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008109.txt b/Eawag/MSBNK-Eawag-EQ10008109.txt new file mode 100644 index 00000000000..2b956e459f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008109.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10008109 +RECORD_TITLE: BI-5209; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100081 +CH$NAME: BI-5209 +CH$NAME: 2-methyl-5-[2-[(3R)-3-[1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NN4C=CC=CC4=N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-17-25-15-21-18(14-26-23(21)27-17)5-10-30-11-6-20(16-30)33-19-7-12-31(13-8-19)24-28-22-4-2-3-9-32(22)29-24/h2-4,9,14-15,19-20H,5-8,10-13,16H2,1H3,(H,25,26,27)/t20-/m1/s1 +CH$LINK: PUBCHEM CID:172875079 +CH$LINK: INCHIKEY BMFCOQZUNMZSKH-HXUWFJFHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.800 min +MS$FOCUSED_ION: BASE_PEAK 224.1342 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00mk-9000000000-502e0292018f8286f592 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.69 + 51.0229 C4H3+ 1 51.0229 -0.62 + 52.0182 C3H2N+ 1 52.0182 0.1 + 52.0308 C4H4+ 1 52.0308 1.58 + 53.0385 C4H5+ 1 53.0386 -0.82 + 54.0339 C3H4N+ 1 54.0338 0.72 + 55.054 C4H7+ 1 55.0542 -4.82 + 56.0496 C3H6N+ 1 56.0495 2.19 + 63.023 C5H3+ 1 63.0229 0.74 + 64.018 C4H2N+ 1 64.0182 -2.44 + 65.0386 C5H5+ 1 65.0386 -0.15 + 66.0339 C4H4N+ 1 66.0338 1.35 + 67.0417 C4H5N+ 1 67.0417 0.59 + 78.0338 C5H4N+ 1 78.0338 -0.61 + 79.0415 C5H5N+ 1 79.0417 -1.43 + 80.0495 C5H6N+ 1 80.0495 0.54 + 82.0287 C4H4NO+ 1 82.0287 -0.03 + 92.037 C5H4N2+ 1 92.0369 0.76 + 92.0495 C6H6N+ 1 92.0495 0.06 + 93.0446 C5H5N2+ 1 93.0447 -1.61 + 96.0443 C5H6NO+ 1 96.0444 -0.5 + 105.045 C6H5N2+ 1 105.0447 2.38 + 118.0396 C6H4N3+ 1 118.04 -2.82 + 119.0477 C6H5N3+ 1 119.0478 -0.99 + 119.06 C7H7N2+ 1 119.0604 -3.44 + 146.0718 C8H8N3+ 1 146.0713 3.89 + 147.0667 C7H7N4+ 1 147.0665 0.89 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 50.015 391306.6 106 + 51.0229 1183392 323 + 52.0182 228891.5 62 + 52.0308 148891.2 40 + 53.0385 311689 85 + 54.0339 72466.4 19 + 55.054 103265.9 28 + 56.0496 149409.9 40 + 63.023 119644 32 + 64.018 415797 113 + 65.0386 1417244.4 386 + 66.0339 361999.8 98 + 67.0417 472415.4 128 + 78.0338 3117913.5 851 + 79.0415 424611.1 115 + 80.0495 375312.6 102 + 82.0287 121426.8 33 + 92.037 651694.4 177 + 92.0495 186426.1 50 + 93.0446 267633.8 73 + 96.0443 3659461.5 999 + 105.045 376331.1 102 + 118.0396 117401.8 32 + 119.0477 470755.4 128 + 119.06 180902.1 49 + 146.0718 104922.7 28 + 147.0667 149188.7 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008151.txt b/Eawag/MSBNK-Eawag-EQ10008151.txt new file mode 100644 index 00000000000..da26a2954a1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008151.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10008151 +RECORD_TITLE: BI-5209; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100081 +CH$NAME: BI-5209 +CH$NAME: 2-methyl-5-[2-[(3R)-3-[1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NN4C=CC=CC4=N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-17-25-15-21-18(14-26-23(21)27-17)5-10-30-11-6-20(16-30)33-19-7-12-31(13-8-19)24-28-22-4-2-3-9-32(22)29-24/h2-4,9,14-15,19-20H,5-8,10-13,16H2,1H3,(H,25,26,27)/t20-/m1/s1 +CH$LINK: PUBCHEM CID:172875079 +CH$LINK: INCHIKEY BMFCOQZUNMZSKH-HXUWFJFHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.766 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.247 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-b61a4d72100361629582 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 445.2469 C24H29N8O- 1 445.247 -0.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 445.2469 1660104.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008152.txt b/Eawag/MSBNK-Eawag-EQ10008152.txt new file mode 100644 index 00000000000..0aae0c8cff9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008152.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10008152 +RECORD_TITLE: BI-5209; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100081 +CH$NAME: BI-5209 +CH$NAME: 2-methyl-5-[2-[(3R)-3-[1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NN4C=CC=CC4=N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-17-25-15-21-18(14-26-23(21)27-17)5-10-30-11-6-20(16-30)33-19-7-12-31(13-8-19)24-28-22-4-2-3-9-32(22)29-24/h2-4,9,14-15,19-20H,5-8,10-13,16H2,1H3,(H,25,26,27)/t20-/m1/s1 +CH$LINK: PUBCHEM CID:172875079 +CH$LINK: INCHIKEY BMFCOQZUNMZSKH-HXUWFJFHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.766 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.247 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-fca7439b365a755826c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.0649 C8H7N3- 1 145.0645 2.74 + 445.2469 C24H29N8O- 1 445.247 -0.16 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 145.0649 35670.8 27 + 445.2469 1300872.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008153.txt b/Eawag/MSBNK-Eawag-EQ10008153.txt new file mode 100644 index 00000000000..020a1b1e15e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008153.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10008153 +RECORD_TITLE: BI-5209; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100081 +CH$NAME: BI-5209 +CH$NAME: 2-methyl-5-[2-[(3R)-3-[1-([1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NN4C=CC=CC4=N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-17-25-15-21-18(14-26-23(21)27-17)5-10-30-11-6-20(16-30)33-19-7-12-31(13-8-19)24-28-22-4-2-3-9-32(22)29-24/h2-4,9,14-15,19-20H,5-8,10-13,16H2,1H3,(H,25,26,27)/t20-/m1/s1 +CH$LINK: PUBCHEM CID:172875079 +CH$LINK: INCHIKEY BMFCOQZUNMZSKH-HXUWFJFHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.766 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.247 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0600900000-635066401df5f9fc5d24 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.0645 C8H7N3- 1 145.0645 -0.52 + 445.2468 C24H29N8O- 1 445.247 -0.3 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 145.0645 279362.3 760 + 445.2468 366875.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008501.txt b/Eawag/MSBNK-Eawag-EQ10008501.txt new file mode 100644 index 00000000000..0534c388f3d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008501.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10008501 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.326 min +MS$FOCUSED_ION: BASE_PEAK 530.2871 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0000090000-3222b933f498c3d6bef3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 530.2874 C29H36N7O3+ 1 530.2874 0.04 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 530.2874 1126819456 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008502.txt b/Eawag/MSBNK-Eawag-EQ10008502.txt new file mode 100644 index 00000000000..c1f82cedc1a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008502.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10008502 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.326 min +MS$FOCUSED_ION: BASE_PEAK 530.2871 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0404290000-fdb09abb8f9a3d081f4a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0652 C4H8N+ 1 70.0651 0.52 + 95.0602 C5H7N2+ 1 95.0604 -1.94 + 112.0869 C5H10N3+ 1 112.0869 -0.58 + 113.0712 C5H9N2O+ 1 113.0709 2.26 + 114.1026 C5H12N3+ 1 114.1026 0.53 + 115.0865 C5H11N2O+ 1 115.0866 -0.8 + 120.0807 C8H10N+ 1 120.0808 -0.31 + 130.0978 C5H12N3O+ 1 130.0975 2.16 + 140.0814 C6H10N3O+ 1 140.0818 -3.25 + 146.0598 C9H8NO+ 1 146.06 -1.52 + 163.0865 C9H11N2O+ 1 163.0866 -0.27 + 167.0853 C13H11+ 1 167.0855 -1.21 + 212.1069 C14H14NO+ 1 212.107 -0.35 + 291.149 C19H19N2O+ 2 291.1492 -0.8 + 302.1597 C15H20N5O2+ 1 302.1612 -4.68 + 306.1595 C19H20N3O+ 2 306.1601 -1.93 + 309.1599 C19H21N2O2+ 2 309.1598 0.36 + 319.1861 C15H23N6O2+ 1 319.1877 -4.95 + 334.1549 C20H20N3O2+ 3 334.155 -0.17 + 351.1815 C20H23N4O2+ 3 351.1816 -0.02 + 408.2062 C25H24N6+ 2 408.2057 1.32 + 453.2285 C28H29N4O2+ 2 453.2285 -0.02 + 487.2818 C28H35N6O2+ 1 487.2816 0.37 + 530.2874 C29H36N7O3+ 1 530.2874 -0.07 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 70.0652 17413666 42 + 95.0602 1875914.1 4 + 112.0869 34156188 83 + 113.0712 6592503 16 + 114.1026 6229721 15 + 115.0865 26381112 64 + 120.0807 44745348 108 + 130.0978 1376382.1 3 + 140.0814 2501671.2 6 + 146.0598 3005003.2 7 + 163.0865 42324460 102 + 167.0853 27733940 67 + 212.1069 39585120 96 + 291.149 2985075.2 7 + 302.1597 6615651.5 16 + 306.1595 13001515 31 + 309.1599 21333350 51 + 319.1861 11030853 26 + 334.1549 79431000 193 + 351.1815 66365380 161 + 408.2062 3447001 8 + 453.2285 14552115 35 + 487.2818 105063712 255 + 530.2874 410992064 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008503.txt b/Eawag/MSBNK-Eawag-EQ10008503.txt new file mode 100644 index 00000000000..bb063017800 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008503.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ10008503 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.326 min +MS$FOCUSED_ION: BASE_PEAK 530.2871 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-044i-2910000000-882653056141bc0407f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.46 + 71.0489 C4H7O+ 1 71.0491 -3 + 72.0807 C4H10N+ 1 72.0808 -0.76 + 85.076 C4H9N2+ 1 85.076 -0.33 + 93.0698 C7H9+ 1 93.0699 -0.85 + 95.0603 C5H7N2+ 1 95.0604 -0.58 + 97.076 C5H9N2+ 1 97.076 -0.69 + 98.06 C5H8NO+ 1 98.06 -0.45 + 106.0648 C7H8N+ 1 106.0651 -2.9 + 112.0869 C5H10N3+ 1 112.0869 -0.23 + 113.0709 C5H9N2O+ 1 113.0709 -0.44 + 114.1025 C5H12N3+ 1 114.1026 -0.54 + 115.0865 C5H11N2O+ 1 115.0866 -0.74 + 120.0807 C8H10N+ 1 120.0808 -0.44 + 130.0973 C5H12N3O+ 1 130.0975 -1.24 + 134.0599 C8H8NO+ 1 134.06 -1 + 140.082 C6H10N3O+ 1 140.0818 1.33 + 146.06 C9H8NO+ 1 146.06 -0.48 + 157.1077 C6H13N4O+ 2 157.1084 -4.11 + 163.0865 C9H11N2O+ 1 163.0866 -0.27 + 167.0855 C13H11+ 1 167.0855 -0.3 + 168.0892 C8H12N2O2+ 1 168.0893 -0.59 + 200.1065 C13H14NO+ 2 200.107 -2.65 + 212.1069 C14H14NO+ 1 212.107 -0.27 + 213.1113 C9H15N3O3+ 1 213.1108 2.58 + 260.1394 C14H18N3O2+ 1 260.1394 0.13 + 291.1488 C19H19N2O+ 2 291.1492 -1.32 + 302.1605 C15H20N5O2+ 1 302.1612 -2.15 + 306.1607 C19H20N3O+ 2 306.1601 1.85 + 319.1888 C15H23N6O2+ 2 319.1877 3.56 + 334.1546 C20H20N3O2+ 2 334.155 -1.18 + 351.1809 C20H23N4O2+ 2 351.1816 -1.76 + 453.2298 C28H29N4O2+ 1 453.2285 2.94 + 487.2823 C28H35N6O2+ 1 487.2816 1.49 + 530.2893 C29H36N7O3+ 1 530.2874 3.5 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 70.0651 122096432 675 + 71.0489 1696106.4 9 + 72.0807 8003834.5 44 + 85.076 2422190 13 + 93.0698 8733150 48 + 95.0603 20891560 115 + 97.076 10229541 56 + 98.06 2784084.2 15 + 106.0648 2473628.2 13 + 112.0869 91726312 507 + 113.0709 15096633 83 + 114.1025 21498576 118 + 115.0865 61811748 341 + 120.0807 69530072 384 + 130.0973 11207053 61 + 134.0599 8801367 48 + 140.082 2381558 13 + 146.06 49493832 273 + 157.1077 3736423 20 + 163.0865 68567288 379 + 167.0855 180618368 999 + 168.0892 4770051 26 + 200.1065 3469636.8 19 + 212.1069 90906600 502 + 213.1113 1658646.5 9 + 260.1394 3261180.2 18 + 291.1488 2423594 13 + 302.1605 7981858 44 + 306.1607 12507494 69 + 319.1888 8811679 48 + 334.1546 5766138.5 31 + 351.1809 4165409.2 23 + 453.2298 1720538.8 9 + 487.2823 4440236 24 + 530.2893 2461489.5 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008504.txt b/Eawag/MSBNK-Eawag-EQ10008504.txt new file mode 100644 index 00000000000..13313b5b5e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008504.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10008504 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.326 min +MS$FOCUSED_ION: BASE_PEAK 530.2871 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01b9-3900000000-02c324151cd56ef4b1d0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0557 CH6N3+ 1 60.0556 1 + 68.0496 C4H6N+ 1 68.0495 2.1 + 70.0651 C4H8N+ 1 70.0651 -0.24 + 71.0492 C4H7O+ 1 71.0491 0.43 + 72.0807 C4H10N+ 1 72.0808 -0.55 + 85.076 C4H9N2+ 1 85.076 0.12 + 86.071 C3H8N3+ 1 86.0713 -3.09 + 87.0795 C3H9N3+ 1 87.0791 4.35 + 91.0541 C7H7+ 1 91.0542 -1.34 + 93.0699 C7H9+ 1 93.0699 0.38 + 95.0603 C5H7N2+ 1 95.0604 -0.42 + 97.076 C5H9N2+ 1 97.076 -0.45 + 98.0601 C5H8NO+ 1 98.06 0.56 + 105.07 C8H9+ 1 105.0699 1.02 + 106.0652 C7H8N+ 1 106.0651 1.05 + 112.0869 C5H10N3+ 1 112.0869 -0.37 + 113.0706 C5H9N2O+ 1 113.0709 -2.67 + 114.1026 C5H12N3+ 1 114.1026 0.66 + 115.0867 C5H11N2O+ 1 115.0866 0.59 + 118.0649 C8H8N+ 1 118.0651 -2.15 + 119.0493 C8H7O+ 1 119.0491 1.26 + 120.0808 C8H10N+ 1 120.0808 -0.18 + 130.0974 C5H12N3O+ 1 130.0975 -0.89 + 134.06 C8H8NO+ 1 134.06 -0.08 + 146.06 C9H8NO+ 1 146.06 -0.27 + 152.062 C12H8+ 1 152.0621 -0.15 + 163.0864 C9H11N2O+ 1 163.0866 -1.4 + 165.0697 C13H9+ 1 165.0699 -0.98 + 166.0777 C13H10+ 1 166.0777 0.14 + 167.0855 C13H11+ 1 167.0855 -0.39 + 168.0888 C8H12N2O2+ 1 168.0893 -2.86 + 200.1067 C13H14NO+ 1 200.107 -1.66 + 212.1068 C14H14NO+ 1 212.107 -0.71 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 60.0557 4434800.5 15 + 68.0496 1460932.5 5 + 70.0651 176948064 616 + 71.0492 4476184 15 + 72.0807 14762731 51 + 85.076 3925164 13 + 86.071 1584591.8 5 + 87.0795 1872567.6 6 + 91.0541 7050369 24 + 93.0699 19180662 66 + 95.0603 16348415 56 + 97.076 12396673 43 + 98.0601 3698859 12 + 105.07 1223055.1 4 + 106.0652 12567876 43 + 112.0869 67037028 233 + 113.0706 7275952.5 25 + 114.1026 14589254 50 + 115.0867 30676830 106 + 118.0649 7402830.5 25 + 119.0493 3616912.5 12 + 120.0808 50076760 174 + 130.0974 9008944 31 + 134.06 21397618 74 + 146.06 75340872 262 + 152.062 8508037 29 + 163.0864 18511158 64 + 165.0697 13248886 46 + 166.0777 4551128.5 15 + 167.0855 286954272 999 + 168.0888 11005812 38 + 200.1067 2744432.8 9 + 212.1068 21772776 75 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008505.txt b/Eawag/MSBNK-Eawag-EQ10008505.txt new file mode 100644 index 00000000000..b2f1071629f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008505.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ10008505 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.326 min +MS$FOCUSED_ION: BASE_PEAK 530.2871 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01b9-4900000000-17b70ff405a08a55eee5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0556 CH6N3+ 1 60.0556 -1.1 + 68.0494 C4H6N+ 1 68.0495 -0.93 + 70.0651 C4H8N+ 1 70.0651 -0.03 + 71.0491 C4H7O+ 1 71.0491 -0.32 + 72.0807 C4H10N+ 1 72.0808 -0.97 + 85.0759 C4H9N2+ 1 85.076 -2.04 + 86.0711 C3H8N3+ 1 86.0713 -2.38 + 91.0542 C7H7+ 1 91.0542 0.09 + 93.0699 C7H9+ 1 93.0699 0.63 + 95.049 C6H7O+ 1 95.0491 -1.51 + 95.0605 C5H7N2+ 1 95.0604 1.35 + 97.076 C5H9N2+ 1 97.076 -0.45 + 98.06 C5H8NO+ 1 98.06 -0.14 + 103.0543 C8H7+ 1 103.0542 0.71 + 106.0651 C7H8N+ 1 106.0651 -0.24 + 109.0646 C7H9O+ 1 109.0648 -2.03 + 112.0869 C5H10N3+ 1 112.0869 0.04 + 113.0707 C5H9N2O+ 1 113.0709 -2.46 + 114.1027 C5H12N3+ 1 114.1026 1.47 + 115.0865 C5H11N2O+ 1 115.0866 -0.94 + 118.0651 C8H8N+ 1 118.0651 -0.09 + 119.0494 C8H7O+ 1 119.0491 2.22 + 120.0808 C8H10N+ 1 120.0808 0.32 + 130.0973 C5H12N3O+ 1 130.0975 -1.36 + 134.0604 C8H8NO+ 1 134.06 2.53 + 146.06 C9H8NO+ 1 146.06 -0.16 + 152.0621 C12H8+ 1 152.0621 0.15 + 163.0861 C9H11N2O+ 1 163.0866 -3.08 + 165.0699 C13H9+ 1 165.0699 0.22 + 166.0776 C13H10+ 1 166.0777 -0.69 + 167.0855 C13H11+ 1 167.0855 -0.03 + 168.0888 C8H12N2O2+ 1 168.0893 -2.95 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 60.0556 2866325.2 12 + 68.0494 5076868 21 + 70.0651 182684608 767 + 71.0491 4256628 17 + 72.0807 14133119 59 + 85.0759 4251279.5 17 + 86.0711 1777510.8 7 + 91.0542 20385236 85 + 93.0699 29846806 125 + 95.049 1763848.9 7 + 95.0605 12053707 50 + 97.076 10295763 43 + 98.06 3240647.5 13 + 103.0543 2565843.5 10 + 106.0651 21487892 90 + 109.0646 1488815.8 6 + 112.0869 26818600 112 + 113.0707 4872307.5 20 + 114.1027 5397387 22 + 115.0865 8959655 37 + 118.0651 12123450 50 + 119.0494 9544213 40 + 120.0808 29142042 122 + 130.0973 2773933.8 11 + 134.0604 7584001 31 + 146.06 45257292 190 + 152.0621 42573912 178 + 163.0861 2157337 9 + 165.0699 46619092 195 + 166.0776 20667224 86 + 167.0855 237818496 999 + 168.0888 6710604.5 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008506.txt b/Eawag/MSBNK-Eawag-EQ10008506.txt new file mode 100644 index 00000000000..c4d0f3e319e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008506.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ10008506 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.326 min +MS$FOCUSED_ION: BASE_PEAK 530.2871 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01b9-5900000000-0dd59bf5e51684ca7e2a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0556 CH6N3+ 1 60.0556 -0.34 + 68.0495 C4H6N+ 1 68.0495 0.64 + 70.0651 C4H8N+ 1 70.0651 -0.14 + 71.0492 C4H7O+ 1 71.0491 0.76 + 72.0807 C4H10N+ 1 72.0808 -1.08 + 77.0386 C6H5+ 1 77.0386 0.58 + 79.0541 C6H7+ 1 79.0542 -1.08 + 80.0497 C5H6N+ 1 80.0495 2.92 + 85.0761 C4H9N2+ 1 85.076 0.39 + 91.0542 C7H7+ 1 91.0542 0.09 + 93.0699 C7H9+ 1 93.0699 0.05 + 95.049 C6H7O+ 1 95.0491 -1.67 + 95.0605 C5H7N2+ 1 95.0604 1.75 + 97.0761 C5H9N2+ 1 97.076 0.33 + 98.0603 C5H8NO+ 1 98.06 2.74 + 103.0543 C8H7+ 1 103.0542 0.49 + 106.0651 C7H8N+ 1 106.0651 -0.46 + 109.0651 C7H9O+ 1 109.0648 2.59 + 112.087 C5H10N3+ 1 112.0869 0.45 + 113.0708 C5H9N2O+ 1 113.0709 -1.59 + 114.1026 C5H12N3+ 1 114.1026 0.4 + 115.0867 C5H11N2O+ 1 115.0866 0.85 + 118.0653 C8H8N+ 1 118.0651 1.72 + 119.0497 C8H7O+ 1 119.0491 4.59 + 120.0809 C8H10N+ 1 120.0808 0.64 + 128.0617 C10H8+ 1 128.0621 -2.98 + 146.0602 C9H8NO+ 1 146.06 1.09 + 151.0545 C12H7+ 1 151.0542 1.96 + 152.0621 C12H8+ 1 152.0621 0.05 + 153.0655 C7H9N2O2+ 1 153.0659 -2.56 + 165.0699 C13H9+ 1 165.0699 0.12 + 166.0778 C13H10+ 1 166.0777 0.32 + 167.0855 C13H11+ 1 167.0855 -0.03 + 168.0893 C8H12N2O2+ 1 168.0893 -0.22 + 169.0652 C12H9O+ 1 169.0648 2.68 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 60.0556 2944011.5 19 + 68.0495 5751946 38 + 70.0651 150510864 999 + 71.0492 4935361 32 + 72.0807 8670806 57 + 77.0386 3753777.8 24 + 79.0541 3417597.5 22 + 80.0497 1401863.1 9 + 85.0761 4679162 31 + 91.0542 37875924 251 + 93.0699 23977990 159 + 95.049 3089700 20 + 95.0605 5596028 37 + 97.0761 7193713 47 + 98.0603 2672699.8 17 + 103.0543 2052190.4 13 + 106.0651 16259291 107 + 109.0651 1528490.5 10 + 112.087 8041194 53 + 113.0708 2033023.2 13 + 114.1026 1479017.4 9 + 115.0867 2280395.8 15 + 118.0653 10310604 68 + 119.0497 8230888 54 + 120.0809 11729288 77 + 128.0617 2169037.5 14 + 146.0602 16801030 111 + 151.0545 2961801.5 19 + 152.0621 100115880 664 + 153.0655 1996478.5 13 + 165.0699 98467056 653 + 166.0778 33568264 222 + 167.0855 129230992 857 + 168.0893 3377558.2 22 + 169.0652 3417279.8 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008507.txt b/Eawag/MSBNK-Eawag-EQ10008507.txt new file mode 100644 index 00000000000..e406f58a74a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008507.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10008507 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.326 min +MS$FOCUSED_ION: BASE_PEAK 530.2871 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gi0-4900000000-cbce122ab9ae32337e22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0557 CH6N3+ 1 60.0556 1.31 + 65.0386 C5H5+ 1 65.0386 -0.03 + 68.0495 C4H6N+ 1 68.0495 0.19 + 70.0651 C4H8N+ 1 70.0651 -0.14 + 71.0492 C4H7O+ 1 71.0491 0.76 + 72.0807 C4H10N+ 1 72.0808 -1.29 + 77.0386 C6H5+ 1 77.0386 -0.11 + 79.0541 C6H7+ 1 79.0542 -1.65 + 80.0493 C5H6N+ 1 80.0495 -1.94 + 85.0763 C4H9N2+ 1 85.076 3.7 + 91.0542 C7H7+ 1 91.0542 -0.08 + 93.0698 C7H9+ 1 93.0699 -0.52 + 95.0492 C6H7O+ 1 95.0491 1.06 + 97.076 C5H9N2+ 1 97.076 0.02 + 103.0542 C8H7+ 1 103.0542 0.05 + 105.0446 C6H5N2+ 1 105.0447 -0.74 + 106.0652 C7H8N+ 1 106.0651 0.48 + 109.0648 C7H9O+ 1 109.0648 0.14 + 115.0543 C9H7+ 1 115.0542 0.31 + 118.0651 C8H8N+ 1 118.0651 -0.28 + 119.0489 C8H7O+ 1 119.0491 -2.14 + 120.0809 C8H10N+ 1 120.0808 1.28 + 128.0622 C10H8+ 1 128.0621 1.31 + 141.0698 C11H9+ 1 141.0699 -0.32 + 146.0597 C9H8NO+ 1 146.06 -2.67 + 152.062 C12H8+ 1 152.0621 -0.15 + 153.0653 C7H9N2O2+ 1 153.0659 -3.76 + 164.0626 C13H8+ 1 164.0621 3.18 + 165.0699 C13H9+ 1 165.0699 -0.06 + 166.0773 C13H10+ 1 166.0777 -2.16 + 167.0854 C13H11+ 1 167.0855 -0.48 + 169.0645 C12H9O+ 1 169.0648 -1.57 + 179.0598 C12H7N2+ 1 179.0604 -2.98 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 60.0557 1398544.6 8 + 65.0386 8925146 51 + 68.0495 5929091.5 34 + 70.0651 116994528 681 + 71.0492 2706588.8 15 + 72.0807 5254857.5 30 + 77.0386 11991959 69 + 79.0541 6086766.5 35 + 80.0493 2572142.5 14 + 85.0763 2092688 12 + 91.0542 68824184 400 + 93.0698 9012408 52 + 95.0492 8781194 51 + 97.076 2937474 17 + 103.0542 3311102.2 19 + 105.0446 3946024.2 22 + 106.0652 6501924.5 37 + 109.0648 2349647.8 13 + 115.0543 6097491 35 + 118.0651 4321559 25 + 119.0489 2998092.5 17 + 120.0809 2011736.1 11 + 128.0622 14385016 83 + 141.0698 13465178 78 + 146.0597 1547912.8 9 + 152.062 159276816 927 + 153.0653 5757116 33 + 164.0626 2585406 15 + 165.0699 171563152 999 + 166.0773 34828812 202 + 167.0854 16567334 96 + 169.0645 5889085.5 34 + 179.0598 2060553.9 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008508.txt b/Eawag/MSBNK-Eawag-EQ10008508.txt new file mode 100644 index 00000000000..d8b4fb25601 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008508.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Eawag-EQ10008508 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.326 min +MS$FOCUSED_ION: BASE_PEAK 530.2871 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-3900000000-73e903223323409b1f0b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0232 C5H3+ 1 63.0229 3.95 + 65.0386 C5H5+ 1 65.0386 -0.38 + 68.0495 C4H6N+ 1 68.0495 -0.37 + 70.0651 C4H8N+ 1 70.0651 0.08 + 77.0386 C6H5+ 1 77.0386 0.39 + 78.0465 C6H6+ 1 78.0464 0.82 + 79.054 C6H7+ 1 79.0542 -3.2 + 80.0492 C5H6N+ 1 80.0495 -3.27 + 89.0386 C7H5+ 1 89.0386 0.01 + 91.0542 C7H7+ 1 91.0542 -0.16 + 93.0697 C7H9+ 1 93.0699 -1.67 + 95.049 C6H7O+ 1 95.0491 -1.51 + 102.0465 C8H6+ 1 102.0464 0.48 + 103.0544 C8H7+ 1 103.0542 1.3 + 105.0446 C6H5N2+ 1 105.0447 -0.89 + 115.0542 C9H7+ 1 115.0542 -0.42 + 126.0465 C10H6+ 1 126.0464 0.64 + 127.0538 C10H7+ 1 127.0542 -3.43 + 128.0621 C10H8+ 1 128.0621 0.36 + 139.0545 C11H7+ 1 139.0542 1.74 + 141.07 C11H9+ 1 141.0699 1.09 + 150.0465 C12H6+ 1 150.0464 0.63 + 151.0544 C12H7+ 1 151.0542 0.84 + 152.062 C12H8+ 1 152.0621 -0.05 + 153.0652 C7H9N2O2+ 2 153.0659 -4.56 + 163.0544 C13H7+ 1 163.0542 1.22 + 164.0623 C13H8+ 1 164.0621 1.23 + 165.0699 C13H9+ 1 165.0699 0.03 + 169.0647 C12H9O+ 1 169.0648 -0.48 + 179.0607 C12H7N2+ 1 179.0604 1.96 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 63.0232 1208572.6 7 + 65.0386 20984078 122 + 68.0495 4987368 29 + 70.0651 67096552 390 + 77.0386 15316668 89 + 78.0465 2167158 12 + 79.054 2540907.5 14 + 80.0492 1390269 8 + 89.0386 2220139.8 12 + 91.0542 48056192 279 + 93.0697 1904217.5 11 + 95.049 10391019 60 + 102.0465 3680835 21 + 103.0544 1361090.9 7 + 105.0446 3694004.8 21 + 115.0542 31190800 181 + 126.0465 4454420.5 25 + 127.0538 1823395.4 10 + 128.0621 26212888 152 + 139.0545 8115505 47 + 141.07 11497520 66 + 150.0465 3550069 20 + 151.0544 9629383 56 + 152.062 124757848 726 + 153.0652 2445270 14 + 163.0544 3872347.8 22 + 164.0623 13780567 80 + 165.0699 171668848 999 + 169.0647 9159763 53 + 179.0607 3215274 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008509.txt b/Eawag/MSBNK-Eawag-EQ10008509.txt new file mode 100644 index 00000000000..526c6f6aec2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008509.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10008509 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-562 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.326 min +MS$FOCUSED_ION: BASE_PEAK 530.2871 +MS$FOCUSED_ION: PRECURSOR_M/Z 530.2874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-3900000000-0d388fabba15920283ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 1 63.0229 -1.38 + 65.0386 C5H5+ 1 65.0386 -0.27 + 68.0495 C4H6N+ 1 68.0495 0.08 + 70.0651 C4H8N+ 1 70.0651 -0.24 + 77.0386 C6H5+ 1 77.0386 -0.11 + 78.0463 C6H6+ 1 78.0464 -1.53 + 89.0385 C7H5+ 1 89.0386 -0.42 + 91.0542 C7H7+ 1 91.0542 0.26 + 95.049 C6H7O+ 1 95.0491 -1.19 + 102.0463 C8H6+ 1 102.0464 -0.57 + 105.0445 C6H5N2+ 1 105.0447 -1.9 + 115.0542 C9H7+ 1 115.0542 -0.15 + 126.0465 C10H6+ 1 126.0464 0.52 + 127.0544 C10H7+ 1 127.0542 1.37 + 128.0621 C10H8+ 1 128.0621 0.12 + 139.0543 C11H7+ 1 139.0542 0.2 + 141.07 C11H9+ 1 141.0699 0.65 + 150.0468 C12H6+ 1 150.0464 2.46 + 151.0538 C12H7+ 1 151.0542 -3.1 + 152.0621 C12H8+ 1 152.0621 0.35 + 163.0541 C13H7+ 1 163.0542 -0.75 + 164.0621 C13H8+ 1 164.0621 0.02 + 165.0698 C13H9+ 1 165.0699 -0.34 + 169.0648 C12H9O+ 1 169.0648 0.33 + 179.0604 C12H7N2+ 1 179.0604 0.18 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 63.0228 6192273.5 57 + 65.0386 28674112 265 + 68.0495 3004905.2 27 + 70.0651 33623388 311 + 77.0386 12573808 116 + 78.0463 7554639.5 70 + 89.0385 7689959.5 71 + 91.0542 29355730 272 + 95.049 10250268 95 + 102.0463 13469944 124 + 105.0445 2566173.5 23 + 115.0542 47978112 444 + 126.0465 12591337 116 + 127.0544 1828698.9 16 + 128.0621 17668616 163 + 139.0543 17600954 163 + 141.07 3907940.8 36 + 150.0468 7989549 74 + 151.0538 8339469 77 + 152.0621 61203760 567 + 163.0541 14041692 130 + 164.0621 24973322 231 + 165.0698 107767224 999 + 169.0648 18603788 172 + 179.0604 4191703.2 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008551.txt b/Eawag/MSBNK-Eawag-EQ10008551.txt new file mode 100644 index 00000000000..fb930b28096 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008551.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10008551 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.358 min +MS$FOCUSED_ION: BASE_PEAK 574.2787 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01t9-0008090000-92fe8984d40e7c759890 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 138.0671 C6H8N3O- 1 138.0673 -1.35 + 156.0779 C6H10N3O2- 1 156.0779 0.25 + 161.0722 C9H9N2O- 1 161.072 1.32 + 167.0869 C13H11- 1 167.0866 1.67 + 198.0994 C7H12N5O2- 1 198.0996 -1.04 + 275.152 C14H19N4O2- 2 275.1513 2.25 + 300.1455 C15H18N5O2- 1 300.1466 -3.67 + 317.1733 C15H21N6O2- 2 317.1731 0.43 + 318.1569 C15H20N5O3- 1 318.1572 -0.84 + 326.1272 C16H16N5O3- 2 326.1259 4.04 + 334.1993 C15H24N7O2- 1 334.1997 -1.27 + 343.1524 C16H19N6O3- 1 343.1524 -0.11 + 360.179 C16H22N7O3- 1 360.179 0.12 + 361.1816 C24H25O3- 1 361.1809 1.97 + 485.2674 C28H33N6O2- 1 485.267 0.74 + 486.2519 C28H32N5O3- 1 486.2511 1.72 + 528.2734 C29H34N7O3- 1 528.2729 0.96 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 138.0671 28762.6 1 + 156.0779 37721 1 + 161.0722 104403.1 5 + 167.0869 467914.2 23 + 198.0994 238236.9 11 + 275.152 28178.9 1 + 300.1455 20403 1 + 317.1733 2058820.8 101 + 318.1569 1530895.9 75 + 326.1272 26484 1 + 334.1993 136566.7 6 + 343.1524 862842.4 42 + 360.179 13969906 692 + 361.1816 778962.8 38 + 485.2674 654809.1 32 + 486.2519 495087.1 24 + 528.2734 20164740 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008552.txt b/Eawag/MSBNK-Eawag-EQ10008552.txt new file mode 100644 index 00000000000..ff05a7651d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008552.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Eawag-EQ10008552 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.358 min +MS$FOCUSED_ION: BASE_PEAK 574.2787 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0917000000-17cc373e05a3829649bb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 110.0726 C5H8N3- 1 110.0724 2.06 + 113.0721 C5H9N2O- 1 113.072 0.23 + 118.0662 C8H8N- 1 118.0662 0.17 + 136.0518 C6H6N3O- 1 136.0516 1.52 + 138.0673 C6H8N3O- 1 138.0673 -0.03 + 139.0516 C6H7N2O2- 1 139.0513 2 + 155.0938 C6H11N4O- 1 155.0938 -0.3 + 156.0779 C6H10N3O2- 1 156.0779 0.15 + 161.0721 C9H9N2O- 1 161.072 0.27 + 167.0866 C13H11- 1 167.0866 -0.06 + 168.0899 C8H12N2O2- 2 168.0904 -3.16 + 172.1209 C6H14N5O- 2 172.1204 2.85 + 181.073 C7H9N4O2- 1 181.0731 -0.33 + 198.0996 C7H12N5O2- 1 198.0996 -0.04 + 204.0779 C10H10N3O2- 1 204.0779 0.01 + 258.125 C14H16N3O2- 2 258.1248 0.83 + 260.0918 C12H12N4O3- 1 260.0915 1.24 + 274.1666 C14H20N5O- 1 274.1673 -2.51 + 275.1514 C14H19N4O2- 3 275.1513 0.03 + 292.1784 C14H22N5O2- 2 292.1779 1.76 + 300.1467 C15H18N5O2- 2 300.1466 0.5 + 301.1305 C15H17N4O3- 2 301.1306 -0.54 + 317.1734 C15H21N6O2- 2 317.1731 0.72 + 318.1572 C15H20N5O3- 1 318.1572 0.12 + 326.1254 C16H16N5O3- 1 326.1259 -1.29 + 334.2001 C15H24N7O2- 2 334.1997 1.19 + 343.1526 C16H19N6O3- 1 343.1524 0.42 + 360.179 C16H22N7O3- 1 360.179 0.2 + 361.1815 C24H25O3- 1 361.1809 1.55 + 485.2678 C28H33N6O2- 1 485.267 1.49 + 528.2731 C29H34N7O3- 1 528.2729 0.38 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 110.0726 81487.3 8 + 113.0721 79560.7 8 + 118.0662 270083.9 28 + 136.0518 72516.7 7 + 138.0673 771738.6 81 + 139.0516 99788 10 + 155.0938 103319.3 10 + 156.0779 3073684.5 323 + 161.0721 1991842 209 + 167.0866 8728985 918 + 168.0899 332671.8 35 + 172.1209 61127.2 6 + 181.073 224327.1 23 + 198.0996 1985243.1 208 + 204.0779 515006.8 54 + 258.125 78369.4 8 + 260.0918 43070 4 + 274.1666 85929.7 9 + 275.1514 1127959.1 118 + 292.1784 137764 14 + 300.1467 373583.4 39 + 301.1305 533506.8 56 + 317.1734 2195328.8 231 + 318.1572 9490798 999 + 326.1254 172365 18 + 334.2001 301493 31 + 343.1526 1023219.1 107 + 360.179 1620583.1 170 + 361.1815 118896.3 12 + 485.2678 20963.7 2 + 528.2731 37178.2 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008553.txt b/Eawag/MSBNK-Eawag-EQ10008553.txt new file mode 100644 index 00000000000..d8d14fa447d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008553.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ10008553 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.358 min +MS$FOCUSED_ION: BASE_PEAK 574.2787 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-066r-0900000000-e4d9be373017bfcab684 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0412 CH4N3- 1 58.0411 1.74 + 59.0253 CH3N2O- 1 59.0251 2.95 + 84.0457 C4H6NO- 1 84.0455 2.14 + 96.0456 C5H6NO- 1 96.0455 1.32 + 97.0041 C3HN2O2- 1 97.0044 -2.09 + 99.02 C3H3N2O2- 1 99.02 0.43 + 110.036 C4H4N3O- 1 110.036 0.41 + 110.0725 C5H8N3- 1 110.0724 1.02 + 111.0203 C4H3N2O2- 1 111.02 2.38 + 113.072 C5H9N2O- 1 113.072 0.09 + 118.0662 C8H8N- 1 118.0662 0.04 + 119.0695 C3H9N3O2- 1 119.07 -4.62 + 130.0987 C5H12N3O- 1 130.0986 0.62 + 136.0514 C6H6N3O- 1 136.0516 -1.96 + 138.0672 C6H8N3O- 1 138.0673 -0.58 + 139.0516 C6H7N2O2- 1 139.0513 2.33 + 155.0934 C6H11N4O- 1 155.0938 -2.66 + 156.0779 C6H10N3O2- 1 156.0779 0.15 + 161.0721 C9H9N2O- 1 161.072 0.37 + 165.0712 C13H9- 1 165.071 1.28 + 167.0866 C13H11- 1 167.0866 -0.06 + 168.0899 C8H12N2O2- 1 168.0904 -2.98 + 172.1204 C6H14N5O- 1 172.1204 0.37 + 181.0726 C7H9N4O2- 2 181.0731 -2.86 + 198.0997 C7H12N5O2- 1 198.0996 0.19 + 204.0775 C10H10N3O2- 1 204.0779 -1.56 + 215.1185 C11H13N5- 2 215.1176 3.9 + 217.0852 C11H11N3O2- 2 217.0857 -2.38 + 232.1443 C11H16N6- 1 232.1442 0.5 + 249.172 C13H21N4O- 1 249.1721 -0.28 + 258.124 C14H16N3O2- 2 258.1248 -3.19 + 260.0916 C12H12N4O3- 1 260.0915 0.42 + 274.1673 C14H20N5O- 2 274.1673 0.05 + 275.1513 C14H19N4O2- 2 275.1513 -0.31 + 292.1782 C14H22N5O2- 2 292.1779 0.93 + 300.1456 C15H18N5O2- 1 300.1466 -3.47 + 301.1306 C15H17N4O3- 2 301.1306 -0.03 + 318.1573 C15H20N5O3- 1 318.1572 0.5 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 58.0412 21438.1 1 + 59.0253 32245.8 2 + 84.0457 19899.5 1 + 96.0456 25255.3 1 + 97.0041 97357.1 7 + 99.02 46657.8 3 + 110.036 38887.1 2 + 110.0725 218634.4 16 + 111.0203 23280.3 1 + 113.072 204069.5 15 + 118.0662 1082221.2 79 + 119.0695 23128.4 1 + 130.0987 162404.8 11 + 136.0514 28351 2 + 138.0672 324084.1 23 + 139.0516 100256.2 7 + 155.0934 79635.8 5 + 156.0779 6962264 514 + 161.0721 1220108.4 90 + 165.0712 191728.3 14 + 167.0866 13520354 999 + 168.0899 560590.9 41 + 172.1204 74035.1 5 + 181.0726 67321.2 4 + 198.0997 526891.9 38 + 204.0775 93340.1 6 + 215.1185 16655.4 1 + 217.0852 42149.8 3 + 232.1443 26191.8 1 + 249.172 29246.4 2 + 258.124 95104 7 + 260.0916 336598.2 24 + 274.1673 24772.8 1 + 275.1513 741396.2 54 + 292.1782 42769.3 3 + 300.1456 40684.2 3 + 301.1306 242606.6 17 + 318.1573 908167.8 67 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008554.txt b/Eawag/MSBNK-Eawag-EQ10008554.txt new file mode 100644 index 00000000000..e3664e97ef2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008554.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ10008554 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.358 min +MS$FOCUSED_ION: BASE_PEAK 574.2787 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-45a226909a8de0cb9cfa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0412 CH4N3- 1 58.0411 1.74 + 59.0251 CH3N2O- 1 59.0251 0.24 + 83.0615 C4H7N2- 1 83.0615 0.68 + 84.0455 C4H6NO- 1 84.0455 -0.13 + 96.0458 C5H6NO- 1 96.0455 2.83 + 97.0044 C3HN2O2- 1 97.0044 0.11 + 98.0122 C3H2N2O2- 1 98.0122 0.58 + 99.0201 C3H3N2O2- 1 99.02 1.35 + 110.0359 C4H4N3O- 1 110.036 -0.84 + 110.0724 C5H8N3- 1 110.0724 0.54 + 111.0201 C4H3N2O2- 1 111.02 1.28 + 113.0721 C5H9N2O- 1 113.072 0.63 + 118.0662 C8H8N- 1 118.0662 -0.02 + 130.0986 C5H12N3O- 1 130.0986 0.03 + 138.0674 C6H8N3O- 1 138.0673 0.86 + 139.0514 C6H7N2O2- 1 139.0513 0.35 + 156.0779 C6H10N3O2- 1 156.0779 0.06 + 161.0723 C9H9N2O- 1 161.072 1.69 + 165.071 C13H9- 1 165.071 0.45 + 166.0747 C8H10N2O2- 1 166.0748 -0.21 + 167.0866 C13H11- 1 167.0866 -0.15 + 168.09 C8H12N2O2- 1 168.0904 -2.71 + 198.0997 C7H12N5O2- 1 198.0996 0.11 + 215.1179 C11H13N5- 1 215.1176 1 + 217.0856 C11H11N3O2- 1 217.0857 -0.56 + 232.1442 C11H16N6- 1 232.1442 -0.03 + 249.1718 C13H21N4O- 2 249.1721 -1.14 + 258.1244 C14H16N3O2- 2 258.1248 -1.65 + 260.0917 C12H12N4O3- 1 260.0915 0.77 + 275.1511 C14H19N4O2- 2 275.1513 -0.97 + 301.1315 C15H17N4O3- 1 301.1306 3.01 + 318.1575 C15H20N5O3- 1 318.1572 1.08 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 58.0412 38914.7 3 + 59.0251 67254.7 5 + 83.0615 51778.6 4 + 84.0455 42349.1 3 + 96.0458 27728.1 2 + 97.0044 499416.9 41 + 98.0122 32728.5 2 + 99.0201 63511.4 5 + 110.0359 31734.7 2 + 110.0724 122554 10 + 111.0201 61503.9 5 + 113.0721 183812.1 15 + 118.0662 1085489.4 89 + 130.0986 158500.4 13 + 138.0674 80974.9 6 + 139.0514 28248.9 2 + 156.0779 3333216.8 275 + 161.0723 140437.6 11 + 165.071 1271572.5 104 + 166.0747 57976.1 4 + 167.0866 12106853 999 + 168.09 508188.8 41 + 198.0997 45728.8 3 + 215.1179 14912.9 1 + 217.0856 81956.9 6 + 232.1442 25941.2 2 + 249.1718 22767.6 1 + 258.1244 19876.8 1 + 260.0917 223428.6 18 + 275.1511 118282 9 + 301.1315 14857.6 1 + 318.1575 12915.3 1 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008555.txt b/Eawag/MSBNK-Eawag-EQ10008555.txt new file mode 100644 index 00000000000..16565190843 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008555.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ10008555 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.358 min +MS$FOCUSED_ION: BASE_PEAK 574.2787 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-b6aff5ddde64c914fe55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0411 CH4N3- 1 58.0411 0.56 + 59.0251 CH3N2O- 1 59.0251 -0.47 + 83.0615 C4H7N2- 1 83.0615 0.4 + 84.0454 C4H6NO- 1 84.0455 -0.94 + 85.0769 C4H9N2- 1 85.0771 -2.39 + 96.0456 C5H6NO- 1 96.0455 1.4 + 97.0043 C3HN2O2- 1 97.0044 -0.13 + 98.0123 C3H2N2O2- 1 98.0122 1.44 + 99.0201 C3H3N2O2- 1 99.02 1.35 + 110.0358 C4H4N3O- 1 110.036 -1.88 + 110.0724 C5H8N3- 1 110.0724 -0.02 + 111.0199 C4H3N2O2- 1 111.02 -0.85 + 113.0721 C5H9N2O- 1 113.072 0.5 + 118.0662 C8H8N- 1 118.0662 -0.09 + 119.0695 C3H9N3O2- 1 119.07 -4.81 + 130.0987 C5H12N3O- 1 130.0986 0.74 + 138.0673 C6H8N3O- 1 138.0673 0.19 + 139.0514 C6H7N2O2- 1 139.0513 0.9 + 156.0778 C6H10N3O2- 1 156.0779 -0.04 + 161.0727 C9H9N2O- 1 161.072 4.06 + 165.071 C13H9- 1 165.071 0.08 + 166.0744 C8H10N2O2- 1 166.0748 -2.42 + 167.0866 C13H11- 1 167.0866 -0.15 + 168.0898 C8H12N2O2- 2 168.0904 -3.52 + 217.0855 C11H11N3O2- 1 217.0857 -0.7 + 260.0909 C12H12N4O3- 2 260.0915 -2.39 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 58.0411 42716.8 6 + 59.0251 66482.2 9 + 83.0615 66110.4 9 + 84.0454 43809.2 6 + 85.0769 16855.1 2 + 96.0456 18222.2 2 + 97.0043 650220.2 95 + 98.0123 68568.2 10 + 99.0201 42465.5 6 + 110.0358 19362.7 2 + 110.0724 33033.6 4 + 111.0199 68339.3 10 + 113.0721 117883.8 17 + 118.0662 784949.9 115 + 119.0695 16913.2 2 + 130.0987 105050.3 15 + 138.0673 11922.7 1 + 139.0514 14100.1 2 + 156.0778 992839.9 146 + 161.0727 10416.9 1 + 165.071 3077857.2 454 + 166.0744 147431.9 21 + 167.0866 6771176 999 + 168.0898 303237.4 44 + 217.0855 27638 4 + 260.0909 25329.7 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008556.txt b/Eawag/MSBNK-Eawag-EQ10008556.txt new file mode 100644 index 00000000000..bd23769c7ad --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008556.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10008556 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.358 min +MS$FOCUSED_ION: BASE_PEAK 574.2787 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-faaaf2b19d046cb18aa4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0409 CH4N3- 1 58.0411 -3.12 + 59.0251 CH3N2O- 1 59.0251 -0.6 + 83.0614 C4H7N2- 1 83.0615 -0.42 + 84.0454 C4H6NO- 1 84.0455 -1.03 + 97.0043 C3HN2O2- 1 97.0044 -0.13 + 98.0125 C3H2N2O2- 1 98.0122 2.92 + 99.0201 C3H3N2O2- 1 99.02 0.81 + 111.02 C4H3N2O2- 1 111.02 -0.37 + 113.0722 C5H9N2O- 1 113.072 1.51 + 118.0662 C8H8N- 1 118.0662 -0.15 + 130.0983 C5H12N3O- 1 130.0986 -2.55 + 156.0779 C6H10N3O2- 1 156.0779 0.35 + 165.071 C13H9- 1 165.071 -0.11 + 166.0743 C8H10N2O2- 1 166.0748 -2.78 + 167.0866 C13H11- 1 167.0866 -0.15 + 168.09 C8H12N2O2- 1 168.0904 -2.34 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 58.0409 34809.9 7 + 59.0251 67598.8 15 + 83.0614 56199.6 12 + 84.0454 33046.5 7 + 97.0043 463533.5 104 + 98.0125 67662.9 15 + 99.0201 35549.2 8 + 111.02 54143.1 12 + 113.0722 60123 13 + 118.0662 474659.1 106 + 130.0983 33888.1 7 + 156.0779 205304.8 46 + 165.071 4436839.5 999 + 166.0743 187205.9 42 + 167.0866 2631051 592 + 168.09 119275.3 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008557.txt b/Eawag/MSBNK-Eawag-EQ10008557.txt new file mode 100644 index 00000000000..a7f0926a35f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008557.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10008557 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.358 min +MS$FOCUSED_ION: BASE_PEAK 574.2787 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-2475326627a00154f419 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0411 CH4N3- 1 58.0411 1.35 + 59.025 CH3N2O- 1 59.0251 -2.02 + 65.0397 C5H5- 1 65.0397 0.39 + 83.0615 C4H7N2- 1 83.0615 0.68 + 97.0044 C3HN2O2- 1 97.0044 0.5 + 98.0122 C3H2N2O2- 1 98.0122 0.04 + 111.02 C4H3N2O2- 1 111.02 0.04 + 118.0662 C8H8N- 1 118.0662 -0.48 + 165.071 C13H9- 1 165.071 -0.11 + 166.0742 C8H10N2O2- 2 166.0748 -3.61 + 167.0866 C13H11- 1 167.0866 -0.34 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 58.0411 13283.1 4 + 59.025 37731.6 13 + 65.0397 28747.5 10 + 83.0615 13573.4 4 + 97.0044 123332.4 43 + 98.0122 27967.1 9 + 111.02 12834.8 4 + 118.0662 69092.6 24 + 165.071 2811051 999 + 166.0742 105744.7 37 + 167.0866 126141.6 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008558.txt b/Eawag/MSBNK-Eawag-EQ10008558.txt new file mode 100644 index 00000000000..3ff6aeaa098 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008558.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10008558 +RECORD_TITLE: BIBO3304; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100085 +CH$NAME: BIBO3304 +CH$NAME: (2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H35N7O3 +CH$EXACT_MASS: 529.28013798 +CH$SMILES: NC(=N)NCCC[C@@H](NC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCC1=CC=C(CNC(N)=O)C=C1 +CH$IUPAC: InChI=1S/C29H35N7O3/c30-28(31)33-17-7-12-24(26(37)34-18-20-13-15-21(16-14-20)19-35-29(32)39)36-27(38)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,34,37)(H,36,38)(H4,30,31,33)(H3,32,35,39)/t24-/m1/s1 +CH$LINK: PUBCHEM CID:5311022 +CH$LINK: INCHIKEY TVMJSGGZULFVCZ-XMMPIXPASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.358 min +MS$FOCUSED_ION: BASE_PEAK 574.2787 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2729 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-1900000000-121124eda6b7388a4fa4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0252 CH3N2O- 1 59.0251 1.27 + 65.0397 C5H5- 1 65.0397 0.16 + 97.0045 C3HN2O2- 1 97.0044 1.29 + 115.0556 C9H7- 1 115.0553 2.8 + 165.0709 C13H9- 1 165.071 -0.29 + 166.0748 C8H10N2O2- 1 166.0748 0.25 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 59.0252 16294.8 24 + 65.0397 56381.7 84 + 97.0045 18593.8 27 + 115.0556 14669.4 22 + 165.0709 665739.4 999 + 166.0748 30099.3 45 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008601.txt b/Eawag/MSBNK-Eawag-EQ10008601.txt new file mode 100644 index 00000000000..581c95ab70b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008601.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10008601 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-678 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.033 min +MS$FOCUSED_ION: BASE_PEAK 643.2647 +MS$FOCUSED_ION: PRECURSOR_M/Z 643.265 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0000209000-03f185508dc0cc4df344 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 467.2326 C30H31N2O3+ 2 467.2329 -0.76 + 468.2362 C24H36O9+ 2 468.2354 1.67 + 643.2649 C36H39N2O9+ 1 643.265 -0.13 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 467.2326 112752360 274 + 468.2362 9159100 22 + 643.2649 409873536 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008602.txt b/Eawag/MSBNK-Eawag-EQ10008602.txt new file mode 100644 index 00000000000..98631ffd1a0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008602.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10008602 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-678 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.033 min +MS$FOCUSED_ION: BASE_PEAK 643.2647 +MS$FOCUSED_ION: PRECURSOR_M/Z 643.265 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000900000-d9371cff78b2f89ca772 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.08 C9H11O+ 1 135.0804 -2.92 + 137.0708 C7H9N2O+ 1 137.0709 -0.92 + 240.1258 C15H16N2O+ 1 240.1257 0.22 + 333.16 C21H21N2O2+ 1 333.1598 0.77 + 467.2327 C30H31N2O3+ 1 467.2329 -0.36 + 468.236 C24H36O9+ 2 468.2354 1.28 + 643.266 C36H39N2O9+ 1 643.265 1.48 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 135.08 2596958.5 5 + 137.0708 745971.8 1 + 240.1258 17097570 35 + 333.16 6379214.5 13 + 467.2327 481950144 999 + 468.236 36132124 74 + 643.266 16672185 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008603.txt b/Eawag/MSBNK-Eawag-EQ10008603.txt new file mode 100644 index 00000000000..b278d772ad5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008603.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ10008603 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-678 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.033 min +MS$FOCUSED_ION: BASE_PEAK 643.2647 +MS$FOCUSED_ION: PRECURSOR_M/Z 643.265 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0290300000-a6abc15ff6dfb63d753c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0698 C8H9+ 1 105.0699 -0.58 + 107.0489 C7H7O+ 1 107.0491 -1.88 + 129.0695 C10H9+ 1 129.0699 -3.06 + 135.0803 C9H11O+ 1 135.0804 -1 + 136.0632 C7H8N2O+ 1 136.0631 0.52 + 137.0708 C7H9N2O+ 1 137.0709 -1.15 + 179.0855 C14H11+ 1 179.0855 -0.03 + 182.0723 C13H10O+ 1 182.0726 -1.53 + 194.0972 C14H12N+ 1 194.0964 3.81 + 195.0803 C14H11O+ 1 195.0804 -0.7 + 197.0957 C14H13O+ 1 197.0961 -1.75 + 198.0995 C9H14N2O3+ 1 198.0999 -1.9 + 211.1225 C14H15N2+ 1 211.123 -2.34 + 222.0911 C15H12NO+ 1 222.0913 -0.98 + 237.127 C17H17O+ 1 237.1274 -1.58 + 239.1174 C15H15N2O+ 1 239.1179 -2.16 + 240.1255 C15H16N2O+ 1 240.1257 -0.86 + 241.1289 C9H21O7+ 1 241.1282 2.84 + 272.1154 C15H16N2O3+ 1 272.1155 -0.4 + 333.1594 C21H21N2O2+ 1 333.1598 -1.15 + 356.1632 C24H22NO2+ 2 356.1645 -3.72 + 467.2326 C30H31N2O3+ 1 467.2329 -0.63 + 468.236 C24H36O9+ 2 468.2354 1.22 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 105.0698 11285722 44 + 107.0489 2205016 8 + 129.0695 733968.6 2 + 135.0803 21908028 85 + 136.0632 6254507.5 24 + 137.0708 15356804 59 + 179.0855 1055334.4 4 + 182.0723 803483.6 3 + 194.0972 2793621 10 + 195.0803 712347.2 2 + 197.0957 24827886 96 + 198.0995 1127436.9 4 + 211.1225 785236.9 3 + 222.0911 9274836 36 + 237.127 3025277 11 + 239.1174 4878600.5 19 + 240.1255 255946800 999 + 241.1289 12811658 50 + 272.1154 1896824.6 7 + 333.1594 16863488 65 + 356.1632 974964.1 3 + 467.2326 106728608 416 + 468.236 13608390 53 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008604.txt b/Eawag/MSBNK-Eawag-EQ10008604.txt new file mode 100644 index 00000000000..5703bf9fa32 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008604.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ10008604 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-678 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.033 min +MS$FOCUSED_ION: BASE_PEAK 643.2647 +MS$FOCUSED_ION: PRECURSOR_M/Z 643.265 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0950000000-fb1ad988fee87036cc8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0464 C6H6+ 1 78.0464 -0.35 + 79.0543 C6H7+ 1 79.0542 1.05 + 85.0282 C4H5O2+ 1 85.0284 -2.71 + 91.0541 C7H7+ 1 91.0542 -1.67 + 92.062 C7H8+ 1 92.0621 -0.13 + 95.0488 C6H7O+ 1 95.0491 -3.2 + 103.0542 C8H7+ 1 103.0542 -0.55 + 104.062 C8H8+ 1 104.0621 -0.53 + 105.0699 C8H9+ 1 105.0699 0.22 + 107.049 C7H7O+ 1 107.0491 -1.24 + 108.0682 C6H8N2+ 1 108.0682 -0.11 + 111.0552 C5H7N2O+ 1 111.0553 -0.89 + 120.0443 C7H6NO+ 1 120.0444 -1.07 + 121.0764 C7H9N2+ 1 121.076 2.82 + 129.0701 C10H9+ 1 129.0699 1.43 + 135.0551 C7H7N2O+ 1 135.0553 -1.75 + 135.0804 C9H11O+ 1 135.0804 -0.1 + 136.063 C7H8N2O+ 1 136.0631 -0.6 + 137.071 C7H9N2O+ 1 137.0709 0.19 + 141.0697 C11H9+ 1 141.0699 -1.08 + 153.0697 C12H9+ 1 153.0699 -1.43 + 154.0773 C12H10+ 1 154.0777 -2.3 + 155.0855 C12H11+ 1 155.0855 0.09 + 165.0694 C13H9+ 1 165.0699 -2.83 + 167.0855 C13H11+ 1 167.0855 0.07 + 169.101 C13H13+ 1 169.1012 -0.89 + 178.0781 C14H10+ 1 178.0777 2.19 + 179.0854 C14H11+ 1 179.0855 -0.54 + 180.0803 C13H10N+ 1 180.0808 -2.37 + 181.0647 C13H9O+ 1 181.0648 -0.29 + 182.0725 C13H10O+ 1 182.0726 -0.69 + 194.0956 C14H12N+ 1 194.0964 -4.44 + 195.0813 C14H11O+ 1 195.0804 4.38 + 197.0956 C14H13O+ 1 197.0961 -2.37 + 198.0989 C9H14N2O3+ 1 198.0999 -4.99 + 211.1226 C14H15N2+ 1 211.123 -1.83 + 212.1307 C14H16N2+ 1 212.1308 -0.66 + 222.0909 C15H12NO+ 1 222.0913 -2.01 + 237.1274 C17H17O+ 1 237.1274 0.16 + 239.118 C15H15N2O+ 1 239.1179 0.33 + 240.1257 C15H16N2O+ 1 240.1257 -0.23 + 241.1293 C9H21O7+ 1 241.1282 4.68 + 272.1157 C15H16N2O3+ 1 272.1155 0.61 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 78.0464 3692901 26 + 79.0543 2528477 18 + 85.0282 842592.6 6 + 91.0541 1446282.1 10 + 92.062 1754186.6 12 + 95.0488 1222468.1 8 + 103.0542 2512694 18 + 104.062 50154968 365 + 105.0699 46929120 342 + 107.049 5826586.5 42 + 108.0682 8567797 62 + 111.0552 828240.1 6 + 120.0443 2694093.2 19 + 121.0764 770745.5 5 + 129.0701 1412110.9 10 + 135.0551 1449812.9 10 + 135.0804 19094852 139 + 136.063 33667356 245 + 137.071 8186044 59 + 141.0697 1637244.1 11 + 153.0697 852385.2 6 + 154.0773 1443534.1 10 + 155.0855 1450576.5 10 + 165.0694 932470.8 6 + 167.0855 4029917.2 29 + 169.101 3367956.2 24 + 178.0781 1498341.5 10 + 179.0854 12277250 89 + 180.0803 997198.9 7 + 181.0647 2526336.2 18 + 182.0725 8988591 65 + 194.0956 2949572.8 21 + 195.0813 3157305.5 23 + 197.0956 34505380 251 + 198.0989 1527737.9 11 + 211.1226 2212159.2 16 + 212.1307 3907245.2 28 + 222.0909 5867030.5 42 + 237.1274 2541105.8 18 + 239.118 10763520 78 + 240.1257 137058352 999 + 241.1293 9087093 66 + 272.1157 771003.4 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008605.txt b/Eawag/MSBNK-Eawag-EQ10008605.txt new file mode 100644 index 00000000000..2225335d372 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008605.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ10008605 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-678 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.033 min +MS$FOCUSED_ION: BASE_PEAK 643.2647 +MS$FOCUSED_ION: PRECURSOR_M/Z 643.265 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0zg0-1900000000-60d5e794b45f652e2779 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0128 C3H3O2+ 1 71.0128 0.66 + 77.0385 C6H5+ 1 77.0386 -1.5 + 78.0463 C6H6+ 1 78.0464 -0.74 + 79.0542 C6H7+ 1 79.0542 -0.3 + 85.0283 C4H5O2+ 1 85.0284 -0.92 + 91.0417 C6H5N+ 1 91.0417 0.54 + 91.054 C7H7+ 1 91.0542 -2.17 + 92.0621 C7H8+ 1 92.0621 0.61 + 95.0493 C6H7O+ 1 95.0491 1.54 + 103.0541 C8H7+ 1 103.0542 -0.99 + 104.062 C8H8+ 1 104.0621 -0.6 + 105.07 C8H9+ 1 105.0699 0.87 + 107.0491 C7H7O+ 1 107.0491 -0.1 + 108.0682 C6H8N2+ 1 108.0682 -0.33 + 111.0551 C5H7N2O+ 1 111.0553 -1.37 + 115.0542 C9H7+ 1 115.0542 -0.55 + 120.0446 C7H6NO+ 1 120.0444 1.54 + 121.076 C7H9N2+ 1 121.076 -0.46 + 128.0617 C10H8+ 1 128.0621 -2.5 + 129.07 C10H9+ 1 129.0699 0.6 + 135.0553 C7H7N2O+ 1 135.0553 -0.28 + 135.0803 C9H11O+ 1 135.0804 -1.11 + 136.063 C7H8N2O+ 1 136.0631 -0.49 + 141.0698 C11H9+ 1 141.0699 -0.65 + 152.0618 C12H8+ 1 152.0621 -1.76 + 153.0698 C12H9+ 1 153.0699 -0.24 + 154.0777 C12H10+ 1 154.0777 -0.32 + 155.0853 C12H11+ 1 155.0855 -1.48 + 157.065 C11H9O+ 1 157.0648 1.24 + 165.0697 C13H9+ 1 165.0699 -1.08 + 167.0857 C13H11+ 1 167.0855 0.98 + 169.1011 C13H13+ 1 169.1012 -0.26 + 177.0699 C14H9+ 1 177.0699 0.37 + 178.0779 C14H10+ 1 178.0777 1.33 + 179.0856 C14H11+ 1 179.0855 0.14 + 181.0647 C13H9O+ 1 181.0648 -0.37 + 182.0724 C13H10O+ 1 182.0726 -1.45 + 197.0957 C14H13O+ 1 197.0961 -2.13 + 211.1225 C14H15N2+ 1 211.123 -2.12 + 212.1307 C14H16N2+ 1 212.1308 -0.66 + 222.0906 C15H12NO+ 1 222.0913 -3.31 + 239.1178 C15H15N2O+ 1 239.1179 -0.31 + 240.1254 C15H16N2O+ 1 240.1257 -1.37 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 71.0128 660083.6 6 + 77.0385 1546207.5 14 + 78.0463 18509360 177 + 79.0542 4557762 43 + 85.0283 865248.7 8 + 91.0417 4382211.5 42 + 91.054 4020420 38 + 92.0621 3029810.2 29 + 95.0493 3085873.8 29 + 103.0541 11361954 109 + 104.062 103955032 999 + 105.07 36126716 347 + 107.0491 14942610 143 + 108.0682 26390976 253 + 111.0551 867447.2 8 + 115.0542 787997.1 7 + 120.0446 4510204.5 43 + 121.076 1235042.2 11 + 128.0617 1379140.9 13 + 129.07 2532276.5 24 + 135.0553 1411689.6 13 + 135.0803 12214287 117 + 136.063 46539100 447 + 141.0698 5301598 50 + 152.0618 1441874.6 13 + 153.0698 3375216.2 32 + 154.0777 4850082 46 + 155.0853 1908266.1 18 + 157.065 1622799.5 15 + 165.0697 2295615 22 + 167.0857 5401121.5 51 + 169.1011 4431529 42 + 177.0699 1376885 13 + 178.0779 5769991 55 + 179.0856 18215092 175 + 181.0647 5064688.5 48 + 182.0724 15802898 151 + 197.0957 10379524 99 + 211.1225 1530422.2 14 + 212.1307 1879729.2 18 + 222.0906 4729587 45 + 239.1178 5902393.5 56 + 240.1254 17082996 164 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008606.txt b/Eawag/MSBNK-Eawag-EQ10008606.txt new file mode 100644 index 00000000000..be40f141cf1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008606.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ10008606 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-678 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.033 min +MS$FOCUSED_ION: BASE_PEAK 643.2647 +MS$FOCUSED_ION: PRECURSOR_M/Z 643.265 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0zi0-2900000000-336c5611bfd533d402b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0126 C3H3O2+ 1 71.0128 -2.02 + 73.0282 C3H5O2+ 1 73.0284 -3.21 + 77.0387 C6H5+ 1 77.0386 1.87 + 78.0464 C6H6+ 1 78.0464 -0.26 + 79.0543 C6H7+ 1 79.0542 0.85 + 91.0416 C6H5N+ 1 91.0417 -0.3 + 91.0539 C7H7+ 1 91.0542 -4.1 + 92.0621 C7H8+ 1 92.0621 0.78 + 95.0491 C6H7O+ 1 95.0491 0.02 + 103.0542 C8H7+ 1 103.0542 -0.25 + 104.062 C8H8+ 1 104.0621 -0.09 + 105.0445 C6H5N2+ 1 105.0447 -2.12 + 107.0491 C7H7O+ 1 107.0491 -0.67 + 108.0682 C6H8N2+ 1 108.0682 -0.4 + 115.0541 C9H7+ 1 115.0542 -1.21 + 119.0371 C7H5NO+ 1 119.0366 4.17 + 120.0444 C7H6NO+ 1 120.0444 0.01 + 121.0758 C7H9N2+ 1 121.076 -1.97 + 128.062 C10H8+ 1 128.0621 -0.24 + 129.0697 C10H9+ 1 129.0699 -1.41 + 131.0495 C9H7O+ 1 131.0491 2.77 + 135.0804 C9H11O+ 1 135.0804 -0.55 + 136.0631 C7H8N2O+ 1 136.0631 -0.16 + 141.0699 C11H9+ 1 141.0699 0.33 + 152.0623 C12H8+ 1 152.0621 1.46 + 153.07 C12H9+ 1 153.0699 1.06 + 154.0773 C12H10+ 1 154.0777 -2.89 + 155.0851 C12H11+ 1 155.0855 -2.96 + 157.0648 C11H9O+ 1 157.0648 -0.02 + 165.0697 C13H9+ 1 165.0699 -0.98 + 167.0855 C13H11+ 1 167.0855 -0.03 + 169.1011 C13H13+ 1 169.1012 -0.71 + 177.0698 C14H9+ 1 177.0699 -0.57 + 178.0777 C14H10+ 1 178.0777 -0.04 + 179.0856 C14H11+ 1 179.0855 0.57 + 181.0649 C13H9O+ 1 181.0648 0.47 + 182.0723 C13H10O+ 1 182.0726 -1.7 + 194.0746 C2H14N2O8+ 1 194.0745 0.67 + 194.0969 C14H12N+ 1 194.0964 2.63 + 195.081 C14H11O+ 1 195.0804 2.9 + 197.0954 C14H13O+ 1 197.0961 -3.37 + 222.0917 C15H12NO+ 1 222.0913 1.7 + 239.1186 C15H15N2O+ 1 239.1179 2.89 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 71.0126 808667 9 + 73.0282 805151 9 + 77.0387 3216185.5 39 + 78.0464 38572352 472 + 79.0543 5132872.5 62 + 91.0416 9729545 119 + 91.0539 4391307 53 + 92.0621 1155237.5 14 + 95.0491 5237619 64 + 103.0542 19934274 244 + 104.062 81605456 999 + 105.0445 829434.2 10 + 107.0491 19484142 238 + 108.0682 37050648 453 + 115.0541 1962421.5 24 + 119.0371 620147.8 7 + 120.0444 4908981 60 + 121.0758 712852.1 8 + 128.062 3185326.5 38 + 129.0697 2506264 30 + 131.0495 869805.8 10 + 135.0804 5051015 61 + 136.0631 22339606 273 + 141.0699 6417588 78 + 152.0623 2160597.5 26 + 153.07 5371712.5 65 + 154.0773 5228158 64 + 155.0851 1733631.1 21 + 157.0648 2333796.2 28 + 165.0697 5328653 65 + 167.0855 2762900.8 33 + 169.1011 1228793.6 15 + 177.0698 1824580.9 22 + 178.0777 12015026 147 + 179.0856 11029228 135 + 181.0649 9720614 118 + 182.0723 9834065 120 + 194.0746 797144.9 9 + 194.0969 1795509.1 21 + 195.081 2180482.2 26 + 197.0954 1102075 13 + 222.0917 2541647.2 31 + 239.1186 679392.1 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008607.txt b/Eawag/MSBNK-Eawag-EQ10008607.txt new file mode 100644 index 00000000000..a752121ef29 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008607.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ10008607 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-678 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.033 min +MS$FOCUSED_ION: BASE_PEAK 643.2647 +MS$FOCUSED_ION: PRECURSOR_M/Z 643.265 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fb9-5900000000-88113e33707b4cab32f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0128 C3H3O2+ 1 71.0128 0.34 + 77.0386 C6H5+ 1 77.0386 -0.11 + 78.0464 C6H6+ 1 78.0464 -0.06 + 79.0544 C6H7+ 1 79.0542 1.92 + 80.0494 C5H6N+ 1 80.0495 -1.08 + 91.0417 C6H5N+ 1 91.0417 0.29 + 95.0491 C6H7O+ 1 95.0491 -0.14 + 102.0467 C8H6+ 1 102.0464 2.79 + 103.0542 C8H7+ 1 103.0542 -0.1 + 104.0622 C8H8+ 1 104.0621 1.6 + 105.0448 C6H5N2+ 1 105.0447 0.42 + 105.0702 C8H9+ 1 105.0699 2.83 + 107.0492 C7H7O+ 1 107.0491 0.47 + 108.0682 C6H8N2+ 1 108.0682 -0.11 + 115.0542 C9H7+ 1 115.0542 -0.55 + 120.0444 C7H6NO+ 1 120.0444 -0.11 + 127.0542 C10H7+ 1 127.0542 -0.49 + 128.0619 C10H8+ 1 128.0621 -1.07 + 129.07 C10H9+ 1 129.0699 0.6 + 131.0493 C9H7O+ 1 131.0491 1.26 + 136.0637 C7H8N2O+ 1 136.0631 4.11 + 141.0702 C11H9+ 1 141.0699 2.49 + 145.0642 C10H9O+ 1 145.0648 -3.88 + 151.0542 C12H7+ 1 151.0542 -0.27 + 152.062 C12H8+ 1 152.0621 -0.65 + 153.0699 C12H9+ 1 153.0699 0.16 + 154.0775 C12H10+ 1 154.0777 -1.61 + 157.0648 C11H9O+ 1 157.0648 0.08 + 165.0699 C13H9+ 1 165.0699 0.31 + 167.0857 C13H11+ 1 167.0855 1.16 + 176.0617 C14H8+ 1 176.0621 -2.24 + 177.0702 C14H9+ 1 177.0699 2.01 + 178.0778 C14H10+ 1 178.0777 0.73 + 179.0852 C14H11+ 1 179.0855 -1.56 + 181.0647 C13H9O+ 1 181.0648 -0.29 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 71.0128 1114967 16 + 77.0386 12976744 189 + 78.0464 68331576 999 + 79.0544 5623491 82 + 80.0494 802929 11 + 91.0417 36788312 537 + 95.0491 11515244 168 + 102.0467 1370733.2 20 + 103.0542 53343920 779 + 104.0622 20987378 306 + 105.0448 1699357.4 24 + 105.0702 3719524.2 54 + 107.0492 18720306 273 + 108.0682 27992260 409 + 115.0542 5533228.5 80 + 120.0444 3332096.2 48 + 127.0542 1227883 17 + 128.0619 6868926.5 100 + 129.07 1743559.9 25 + 131.0493 945378.8 13 + 136.0637 1858795.2 27 + 141.0702 4776250.5 69 + 145.0642 586207.1 8 + 151.0542 821533 12 + 152.062 10175794 148 + 153.0699 12357224 180 + 154.0775 2338626.8 34 + 157.0648 1328212.4 19 + 165.0699 8241804 120 + 167.0857 722939.5 10 + 176.0617 1578752.8 23 + 177.0702 1830038.4 26 + 178.0778 13550251 198 + 179.0852 2993275.2 43 + 181.0647 12311046 179 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008608.txt b/Eawag/MSBNK-Eawag-EQ10008608.txt new file mode 100644 index 00000000000..85a14d94fc2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008608.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ10008608 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-678 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.033 min +MS$FOCUSED_ION: BASE_PEAK 643.2647 +MS$FOCUSED_ION: PRECURSOR_M/Z 643.265 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fbc-9800000000-057d940825d95fa803d9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0128 C3H3O2+ 1 71.0128 0.02 + 76.0304 C6H4+ 1 76.0308 -4.28 + 77.0386 C6H5+ 1 77.0386 -0.21 + 78.0464 C6H6+ 1 78.0464 -0.26 + 79.0543 C6H7+ 1 79.0542 0.85 + 80.0493 C5H6N+ 1 80.0495 -2.13 + 89.0386 C7H5+ 1 89.0386 0.7 + 91.0416 C6H5N+ 1 91.0417 -0.22 + 94.0417 C6H6O+ 1 94.0413 3.73 + 95.0491 C6H7O+ 1 95.0491 -0.55 + 102.0463 C8H6+ 1 102.0464 -0.65 + 103.0542 C8H7+ 1 103.0542 -0.4 + 104.0621 C8H8+ 1 104.0621 0.28 + 105.0446 C6H5N2+ 1 105.0447 -0.96 + 105.0697 C8H9+ 1 105.0699 -2.1 + 107.049 C7H7O+ 1 107.0491 -1.1 + 108.0682 C6H8N2+ 1 108.0682 -0.11 + 115.0542 C9H7+ 1 115.0542 -0.28 + 120.044 C7H6NO+ 1 120.0444 -3.42 + 127.0541 C10H7+ 1 127.0542 -0.91 + 128.0621 C10H8+ 1 128.0621 0.24 + 129.0699 C10H9+ 1 129.0699 0.13 + 139.0542 C11H7+ 1 139.0542 -0.02 + 141.0701 C11H9+ 1 141.0699 1.73 + 151.0546 C12H7+ 1 151.0542 2.36 + 152.062 C12H8+ 1 152.0621 -0.05 + 153.0699 C12H9+ 1 153.0699 -0.04 + 163.0536 C13H7+ 1 163.0542 -3.74 + 164.0615 C13H8+ 1 164.0621 -3.15 + 165.07 C13H9+ 1 165.0699 0.77 + 169.065 C12H9O+ 1 169.0648 1.05 + 176.0614 C14H8+ 1 176.0621 -3.97 + 177.0699 C14H9+ 1 177.0699 0.2 + 178.0781 C14H10+ 1 178.0777 2.36 + 181.0645 C13H9O+ 1 181.0648 -1.72 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 71.0128 900252 17 + 76.0304 851065.9 16 + 77.0386 24305114 469 + 78.0464 51704604 999 + 79.0543 3823904.5 73 + 80.0493 1081431.8 20 + 89.0386 1168918.8 22 + 91.0416 43555884 841 + 94.0417 1419134.5 27 + 95.0491 17780420 343 + 102.0463 3408786 65 + 103.0542 39534336 763 + 104.0621 1982717.5 38 + 105.0446 5403543.5 104 + 105.0697 882496.4 17 + 107.049 8809700 170 + 108.0682 6352303 122 + 115.0542 6105341.5 117 + 120.044 1487611.8 28 + 127.0541 1258628.5 24 + 128.0621 7434715 143 + 129.0699 748759.5 14 + 139.0542 1854117.1 35 + 141.0701 1487140.6 28 + 151.0546 1664345.4 32 + 152.062 19248618 371 + 153.0699 8152854.5 157 + 163.0536 639665.7 12 + 164.0615 753044.3 14 + 165.07 7179761.5 138 + 169.065 1856259 35 + 176.0614 2837334.5 54 + 177.0699 2243186.8 43 + 178.0781 6120083 118 + 181.0645 4187619.8 80 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008609.txt b/Eawag/MSBNK-Eawag-EQ10008609.txt new file mode 100644 index 00000000000..9b750e5032b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008609.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Eawag-EQ10008609 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-678 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.033 min +MS$FOCUSED_ION: BASE_PEAK 643.2647 +MS$FOCUSED_ION: PRECURSOR_M/Z 643.265 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fbc-9700000000-cd7df3ed6114c6457913 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0127 C3H3O2+ 1 71.0128 -0.2 + 76.0309 C6H4+ 1 76.0308 1.74 + 77.0386 C6H5+ 1 77.0386 0.29 + 78.0464 C6H6+ 1 78.0464 0.43 + 80.0495 C5H6N+ 1 80.0495 -0.13 + 81.0337 C5H5O+ 1 81.0335 2.15 + 89.0387 C7H5+ 1 89.0386 1.21 + 91.0417 C6H5N+ 1 91.0417 0.37 + 94.0413 C6H6O+ 1 94.0413 -0.24 + 95.0491 C6H7O+ 1 95.0491 -0.14 + 102.0466 C8H6+ 1 102.0464 1.6 + 103.0542 C8H7+ 1 103.0542 0.19 + 105.0446 C6H5N2+ 1 105.0447 -0.89 + 107.0492 C7H7O+ 1 107.0491 0.11 + 108.0682 C6H8N2+ 1 108.0682 0.45 + 115.0542 C9H7+ 1 115.0542 -0.48 + 120.0446 C7H6NO+ 1 120.0444 1.73 + 127.0543 C10H7+ 1 127.0542 0.65 + 128.0619 C10H8+ 1 128.0621 -1.07 + 139.0539 C11H7+ 1 139.0542 -2.1 + 141.0699 C11H9+ 1 141.0699 0.11 + 145.0647 C10H9O+ 1 145.0648 -0.41 + 151.054 C12H7+ 1 151.0542 -1.68 + 152.0621 C12H8+ 1 152.0621 0.25 + 153.0697 C12H9+ 1 153.0699 -0.93 + 163.0541 C13H7+ 1 163.0542 -0.65 + 164.0618 C13H8+ 1 164.0621 -1.75 + 165.0699 C13H9+ 1 165.0699 -0.15 + 169.0649 C12H9O+ 1 169.0648 0.6 + 176.0624 C14H8+ 1 176.0621 1.75 + 177.0697 C14H9+ 1 177.0699 -0.75 + 178.0772 C14H10+ 1 178.0777 -2.61 + 179.0606 C12H7N2+ 1 179.0604 1.11 + 181.0651 C13H9O+ 1 181.0648 1.82 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 71.0127 1350207.8 28 + 76.0309 2006636.6 41 + 77.0386 26443682 551 + 78.0464 47925804 999 + 80.0495 1302366 27 + 81.0337 1228127.6 25 + 89.0387 1711247 35 + 91.0417 42521716 886 + 94.0413 1806315.5 37 + 95.0491 24080118 501 + 102.0466 4954729.5 103 + 103.0542 32086572 668 + 105.0446 6784044.5 141 + 107.0492 4641355.5 96 + 108.0682 2262262.8 47 + 115.0542 6749746.5 140 + 120.0446 1038828.9 21 + 127.0543 829867.9 17 + 128.0619 6072830.5 126 + 139.0539 1666847 34 + 141.0699 1051619.2 21 + 145.0647 1322917.2 27 + 151.054 1826448.8 38 + 152.0621 21842296 455 + 153.0697 5193211.5 108 + 163.0541 1688266.4 35 + 164.0618 832703.7 17 + 165.0699 5910703.5 123 + 169.0649 3527006 73 + 176.0624 3764182.5 78 + 177.0697 2053395 42 + 178.0772 4301455 89 + 179.0606 875403.8 18 + 181.0651 1845448.2 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008651.txt b/Eawag/MSBNK-Eawag-EQ10008651.txt new file mode 100644 index 00000000000..ea1d2ca7a07 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008651.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10008651 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-676 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.001 min +MS$FOCUSED_ION: BASE_PEAK 641.2508 +MS$FOCUSED_ION: PRECURSOR_M/Z 641.2505 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0000009000-a50a0d30f5da49c583ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.0089 C2H3O3- 1 75.0088 1.23 + 85.0297 C4H5O2- 1 85.0295 2.86 + 95.0137 C5H3O2- 1 95.0139 -1.83 + 99.0091 C4H3O3- 1 99.0088 3.39 + 103.004 C3H3O4- 1 103.0037 3.28 + 113.0244 C5H5O3- 1 113.0244 0.26 + 135.0567 C7H7N2O- 1 135.0564 1.95 + 175.0249 C6H7O6- 1 175.0248 0.59 + 641.2509 C36H37N2O9- 1 641.2505 0.72 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 75.0089 83405.2 1 + 85.0297 255979.9 4 + 95.0137 126298.2 2 + 99.0091 91855.5 1 + 103.004 185256.8 3 + 113.0244 2064019.9 37 + 135.0567 150981.6 2 + 175.0249 2035671.5 36 + 641.2509 55153616 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008652.txt b/Eawag/MSBNK-Eawag-EQ10008652.txt new file mode 100644 index 00000000000..5cefbdf42d8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008652.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ10008652 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-676 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.001 min +MS$FOCUSED_ION: BASE_PEAK 641.2508 +MS$FOCUSED_ION: PRECURSOR_M/Z 641.2505 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03fr-5910000000-003afcf428dbe1b9837c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0138 C3H3O2- 1 71.0139 -0.15 + 72.9931 C2HO3- 1 72.9931 -0.53 + 73.0294 C3H5O2- 1 73.0295 -1.28 + 75.0087 C2H3O3- 1 75.0088 -0.8 + 83.0138 C4H3O2- 1 83.0139 -1.02 + 85.0295 C4H5O2- 1 85.0295 -0.55 + 87.0087 C3H3O3- 1 87.0088 -0.36 + 89.0244 C3H5O3- 1 89.0244 -0.37 + 95.0139 C5H3O2- 1 95.0139 0.09 + 99.0088 C4H3O3- 1 99.0088 0.23 + 103.0037 C3H3O4- 1 103.0037 0.24 + 111.0088 C5H3O3- 1 111.0088 -0.14 + 113.0244 C5H5O3- 1 113.0244 -0.01 + 115.0037 C4H3O4- 1 115.0037 0.2 + 117.0193 C4H5O4- 1 117.0193 -0.52 + 129.0193 C5H5O4- 1 129.0193 -0.19 + 135.0563 C7H7N2O- 1 135.0564 -0.42 + 157.0142 C6H5O5- 1 157.0142 -0.11 + 175.0247 C6H7O6- 1 175.0248 -0.46 + 211.076 C14H11O2- 1 211.0765 -2.2 + 226.0999 C15H14O2- 1 226.0999 -0.28 + 641.2491 C36H37N2O9- 1 641.2505 -2.13 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 71.0138 793636.8 64 + 72.9931 138687.2 11 + 73.0294 217067.8 17 + 75.0087 1885442.9 152 + 83.0138 102145.8 8 + 85.0295 3913822.2 316 + 87.0087 779549.8 62 + 89.0244 437275.3 35 + 95.0139 1615964.6 130 + 99.0088 2214245.8 178 + 103.0037 997919.6 80 + 111.0088 165612.8 13 + 113.0244 12363464 999 + 115.0037 668858.8 54 + 117.0193 1363561.1 110 + 129.0193 1189012.8 96 + 135.0563 1944561 157 + 157.0142 531889.7 42 + 175.0247 2343028.8 189 + 211.076 644616.5 52 + 226.0999 2414850.5 195 + 641.2491 1165365.5 94 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008653.txt b/Eawag/MSBNK-Eawag-EQ10008653.txt new file mode 100644 index 00000000000..9c5ab754d9d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008653.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ10008653 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-676 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.001 min +MS$FOCUSED_ION: BASE_PEAK 641.2508 +MS$FOCUSED_ION: PRECURSOR_M/Z 641.2505 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dr-8490000000-863aa19609619ef67b3d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9981 C3HO2- 1 68.9982 -2.05 + 71.0138 C3H3O2- 1 71.0139 -0.26 + 72.993 C2HO3- 1 72.9931 -1.68 + 73.0294 C3H5O2- 1 73.0295 -2.01 + 75.0087 C2H3O3- 1 75.0088 -0.39 + 83.014 C4H3O2- 1 83.0139 1.83 + 85.0295 C4H5O2- 1 85.0295 -0.19 + 87.0088 C3H3O3- 1 87.0088 0.43 + 89.0245 C3H5O3- 1 89.0244 0.92 + 93.035 C6H5O- 1 93.0346 4.22 + 95.0138 C5H3O2- 1 95.0139 -0.15 + 99.0088 C4H3O3- 1 99.0088 -0.16 + 101.0242 C4H5O3- 1 101.0244 -1.96 + 103.0038 C3H3O4- 1 103.0037 1.06 + 111.0089 C5H3O3- 1 111.0088 0.89 + 113.0244 C5H5O3- 1 113.0244 -0.21 + 115.0038 C4H3O4- 1 115.0037 0.66 + 117.0194 C4H5O4- 1 117.0193 0.46 + 118.0303 C7H4NO- 1 118.0298 3.54 + 119.0614 C7H7N2- 1 119.0615 -0.64 + 129.0196 C5H5O4- 1 129.0193 1.94 + 135.0564 C7H7N2O- 1 135.0564 -0.19 + 157.0141 C6H5O5- 1 157.0142 -1.17 + 175.0245 C6H7O6- 1 175.0248 -1.68 + 211.0765 C14H11O2- 1 211.0765 0.4 + 212.0801 C9H12N2O4- 1 212.0803 -0.76 + 226.1 C15H14O2- 1 226.0999 0.19 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 68.9981 158991.5 14 + 71.0138 1702892.5 158 + 72.993 348035.8 32 + 73.0294 166251.6 15 + 75.0087 1682849.4 156 + 83.014 156011 14 + 85.0295 4103657 381 + 87.0088 1214820.6 113 + 89.0245 678811.9 63 + 93.035 77529 7 + 95.0138 1209206.5 112 + 99.0088 1901041 176 + 101.0242 105672.7 9 + 103.0038 288496.2 26 + 111.0089 155471.6 14 + 113.0244 2893223.8 269 + 115.0038 556583.4 51 + 117.0194 959002.2 89 + 118.0303 91838.1 8 + 119.0614 113837.8 10 + 129.0196 420237.7 39 + 135.0564 1993494.4 185 + 157.0141 133560.8 12 + 175.0245 125653.1 11 + 211.0765 10735008 999 + 212.0801 966806.4 89 + 226.1 2683122 249 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008654.txt b/Eawag/MSBNK-Eawag-EQ10008654.txt new file mode 100644 index 00000000000..834746d32b2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008654.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ10008654 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-676 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.001 min +MS$FOCUSED_ION: BASE_PEAK 641.2508 +MS$FOCUSED_ION: PRECURSOR_M/Z 641.2505 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-5190000000-f7cc3736061c60282d91 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9984 C3HO2- 1 68.9982 2.15 + 71.0138 C3H3O2- 1 71.0139 -0.05 + 72.9932 C2HO3- 1 72.9931 1.45 + 73.0295 C3H5O2- 1 73.0295 -0.34 + 75.0088 C2H3O3- 1 75.0088 -0.09 + 83.0139 C4H3O2- 1 83.0139 0.72 + 84.0215 C4H4O2- 1 84.0217 -2.15 + 85.0295 C4H5O2- 1 85.0295 -0.46 + 87.0087 C3H3O3- 1 87.0088 -0.71 + 89.0244 C3H5O3- 1 89.0244 -0.71 + 93.0348 C6H5O- 1 93.0346 2.58 + 95.0138 C5H3O2- 1 95.0139 -0.15 + 99.0088 C4H3O3- 1 99.0088 0.69 + 111.0085 C5H3O3- 1 111.0088 -2.61 + 113.0245 C5H5O3- 1 113.0244 0.4 + 115.0037 C4H3O4- 1 115.0037 0.07 + 117.0192 C4H5O4- 1 117.0193 -1.43 + 118.0297 C7H4NO- 1 118.0298 -0.79 + 119.0617 C7H7N2- 1 119.0615 1.86 + 129.0193 C5H5O4- 1 129.0193 -0.07 + 135.0564 C7H7N2O- 1 135.0564 -0.19 + 211.0765 C14H11O2- 1 211.0765 0.26 + 212.0798 C9H12N2O4- 1 212.0803 -2.13 + 226.0996 C15H14O2- 1 226.0999 -1.49 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 68.9984 136048.6 7 + 71.0138 2348850.8 127 + 72.9932 397016.5 21 + 73.0295 198286 10 + 75.0088 1310068.4 71 + 83.0139 150042.3 8 + 84.0215 144068.6 7 + 85.0295 2945935.2 160 + 87.0087 1080242.8 58 + 89.0244 455634.3 24 + 93.0348 241410.4 13 + 95.0138 550043 29 + 99.0088 1601329.1 87 + 111.0085 79344.9 4 + 113.0245 605927.7 32 + 115.0037 227535.2 12 + 117.0192 441468.4 24 + 118.0297 203206.5 11 + 119.0617 83910.1 4 + 129.0193 148065.9 8 + 135.0564 1345038.4 73 + 211.0765 18353484 999 + 212.0798 1760362.1 95 + 226.0996 209397.7 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008655.txt b/Eawag/MSBNK-Eawag-EQ10008655.txt new file mode 100644 index 00000000000..36d0bc8ccfc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008655.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10008655 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-676 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.001 min +MS$FOCUSED_ION: BASE_PEAK 641.2508 +MS$FOCUSED_ION: PRECURSOR_M/Z 641.2505 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-3090000000-a59ff3d57feb373898c1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9982 C3HO2- 1 68.9982 0.38 + 71.0138 C3H3O2- 1 71.0139 -0.48 + 72.9931 C2HO3- 1 72.9931 0.41 + 73.0292 C3H5O2- 1 73.0295 -3.68 + 75.0087 C2H3O3- 1 75.0088 -0.6 + 84.0217 C4H4O2- 1 84.0217 0.67 + 85.0294 C4H5O2- 1 85.0295 -0.64 + 87.0088 C3H3O3- 1 87.0088 -0.19 + 89.0246 C3H5O3- 1 89.0244 1.77 + 93.0346 C6H5O- 1 93.0346 0.21 + 95.0139 C5H3O2- 1 95.0139 0.01 + 99.0088 C4H3O3- 1 99.0088 0.15 + 115.0038 C4H3O4- 1 115.0037 0.8 + 117.0195 C4H5O4- 1 117.0193 1.83 + 117.0346 C8H5O- 1 117.0346 -0.3 + 118.0299 C7H4NO- 1 118.0298 0.5 + 135.0565 C7H7N2O- 1 135.0564 0.71 + 196.0533 C13H8O2- 1 196.053 1.4 + 210.0695 C14H10O2- 2 210.0686 4.03 + 211.0765 C14H11O2- 1 211.0765 0.04 + 212.0798 C9H12N2O4- 1 212.0803 -1.99 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 68.9982 164637.1 8 + 71.0138 2102679.2 108 + 72.9931 310367.9 15 + 73.0292 72960.4 3 + 75.0087 902783.2 46 + 84.0217 104140.1 5 + 85.0294 1253992.4 64 + 87.0088 969737.4 49 + 89.0246 204123.4 10 + 93.0346 920277 47 + 95.0139 243544.2 12 + 99.0088 911978.8 47 + 115.0038 122776.9 6 + 117.0195 97643.8 5 + 117.0346 428876 22 + 118.0299 428540.7 22 + 135.0565 843412.6 43 + 196.0533 115261 5 + 210.0695 291300.9 15 + 211.0765 19383220 999 + 212.0798 2050534.1 105 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008656.txt b/Eawag/MSBNK-Eawag-EQ10008656.txt new file mode 100644 index 00000000000..23c2dd747b1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008656.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ10008656 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-676 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.001 min +MS$FOCUSED_ION: BASE_PEAK 641.2508 +MS$FOCUSED_ION: PRECURSOR_M/Z 641.2505 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-4290000000-d9cbf4f59ce05eac0e87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.998 C3HO2- 1 68.9982 -2.39 + 71.0138 C3H3O2- 1 71.0139 -0.26 + 72.9929 C2HO3- 1 72.9931 -2.42 + 75.0087 C2H3O3- 1 75.0088 -0.6 + 85.0294 C4H5O2- 1 85.0295 -1.54 + 87.0087 C3H3O3- 1 87.0088 -0.28 + 93.0345 C6H5O- 1 93.0346 -0.7 + 95.0139 C5H3O2- 1 95.0139 0.74 + 99.0089 C4H3O3- 1 99.0088 1.46 + 117.0346 C8H5O- 1 117.0346 -0.17 + 118.0296 C7H4NO- 1 118.0298 -2.15 + 123.0451 C7H7O2- 1 123.0452 -0.68 + 135.0565 C7H7N2O- 1 135.0564 0.48 + 167.0501 C12H7O- 1 167.0502 -0.56 + 195.0454 C13H7O2- 1 195.0452 1.47 + 196.0528 C13H8O2- 1 196.053 -0.85 + 209.0608 C14H9O2- 1 209.0608 -0.2 + 210.0685 C14H10O2- 1 210.0686 -0.7 + 211.0764 C14H11O2- 1 211.0765 -0.32 + 212.0799 C9H12N2O4- 1 212.0803 -1.63 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 68.998 156425.3 11 + 71.0138 1484917 105 + 72.9929 204840.5 14 + 75.0087 678010.8 48 + 85.0294 419361 29 + 87.0087 838361.4 59 + 93.0345 3257692.2 231 + 95.0139 130348.4 9 + 99.0089 339765.3 24 + 117.0346 1605251.5 114 + 118.0296 618645.5 44 + 123.0451 81796.7 5 + 135.0565 457718.3 32 + 167.0501 87087.9 6 + 195.0454 491404.8 34 + 196.0528 490066.5 34 + 209.0608 130809.7 9 + 210.0685 1059192.9 75 + 211.0764 14044038 999 + 212.0799 1435327.6 102 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008657.txt b/Eawag/MSBNK-Eawag-EQ10008657.txt new file mode 100644 index 00000000000..d08069e0312 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008657.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ10008657 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-676 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.001 min +MS$FOCUSED_ION: BASE_PEAK 641.2508 +MS$FOCUSED_ION: PRECURSOR_M/Z 641.2505 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-9630000000-2e633c98393de1070043 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9982 C3HO2- 1 68.9982 -0.62 + 71.0138 C3H3O2- 1 71.0139 -0.58 + 72.9933 C2HO3- 1 72.9931 2.91 + 75.0089 C2H3O3- 1 75.0088 1.64 + 87.0088 C3H3O3- 1 87.0088 -0.1 + 93.0346 C6H5O- 1 93.0346 -0.2 + 94.038 CH6N2O3- 1 94.0384 -4.21 + 95.05 C6H7O- 1 95.0502 -2.89 + 117.0346 C8H5O- 1 117.0346 0.41 + 118.0297 C7H4NO- 1 118.0298 -1.24 + 118.0389 C3H6N2O3- 1 118.0384 4.31 + 123.0454 C7H7O2- 1 123.0452 1.98 + 167.0501 C12H7O- 1 167.0502 -0.65 + 181.0659 C13H9O- 1 181.0659 0.05 + 195.0452 C13H7O2- 1 195.0452 0.46 + 196.0521 C13H8O2- 1 196.053 -4.59 + 209.0609 C14H9O2- 1 209.0608 0.38 + 210.0686 C14H10O2- 1 210.0686 -0.11 + 211.0763 C14H11O2- 1 211.0765 -0.61 + 212.0796 C9H12N2O4- 1 212.0803 -2.92 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 68.9982 178479.9 23 + 71.0138 669007.9 87 + 72.9933 107138.9 13 + 75.0089 280028.8 36 + 87.0088 251462 32 + 93.0346 7664008 999 + 94.038 316733.9 41 + 95.05 189965.8 24 + 117.0346 2264266 295 + 118.0297 991171.4 129 + 118.0389 137747.2 17 + 123.0454 99096.7 12 + 167.0501 1100334.4 143 + 181.0659 158551.7 20 + 195.0452 2176606.2 283 + 196.0521 504363.8 65 + 209.0609 343177.5 44 + 210.0686 1375501.6 179 + 211.0763 1824913 237 + 212.0796 161001.3 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008658.txt b/Eawag/MSBNK-Eawag-EQ10008658.txt new file mode 100644 index 00000000000..fe322814eba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008658.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10008658 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-676 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.001 min +MS$FOCUSED_ION: BASE_PEAK 641.2508 +MS$FOCUSED_ION: PRECURSOR_M/Z 641.2505 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-9600000000-8ad0d4b019a1c7ecf25b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9984 C3HO2- 1 68.9982 3.14 + 71.014 C3H3O2- 1 71.0139 1.89 + 75.0089 C2H3O3- 1 75.0088 1.74 + 90.035 C6H4N- 1 90.0349 0.74 + 93.0345 C6H5O- 1 93.0346 -0.45 + 94.0381 CH6N2O3- 1 94.0384 -2.91 + 117.0345 C8H5O- 1 117.0346 -0.63 + 118.0297 C7H4NO- 1 118.0298 -0.92 + 139.0554 C11H7- 1 139.0553 0.72 + 167.0502 C12H7O- 1 167.0502 -0.01 + 168.0535 C7H8N2O3- 1 168.054 -3.2 + 180.0585 C13H8O- 1 180.0581 2.67 + 195.0451 C13H7O2- 1 195.0452 -0.33 + 209.0611 C14H9O2- 1 209.0608 1.62 + 210.0692 C14H10O2- 1 210.0686 2.79 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 68.9984 95903.1 14 + 71.014 126142.9 19 + 75.0089 194821.1 30 + 90.035 144104.6 22 + 93.0345 6414887 999 + 94.0381 263650.6 41 + 117.0345 874760.4 136 + 118.0297 843867.6 131 + 139.0554 100615.2 15 + 167.0502 1618874.8 252 + 168.0535 96106.7 14 + 180.0585 169258 26 + 195.0451 1459301.4 227 + 209.0611 138078.8 21 + 210.0692 205102.5 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008659.txt b/Eawag/MSBNK-Eawag-EQ10008659.txt new file mode 100644 index 00000000000..0996b2176c4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008659.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10008659 +RECORD_TITLE: BIIL_315; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100086 +CH$NAME: BIIL_315 +CH$NAME: Biil-315 +CH$NAME: (2S,3S,4S,5R,6S)-6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O9 +CH$EXACT_MASS: 642.257730796 +CH$SMILES: CC(C)(C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(N)=N)=CC=C2)C=C1)C1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)/t29-,30-,31+,32-,35+/m0/s1 +CH$LINK: PUBCHEM CID:9917445 +CH$LINK: INCHIKEY FIMQVXNJBFDOAA-RSENBJTISA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 67-676 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.001 min +MS$FOCUSED_ION: BASE_PEAK 641.2508 +MS$FOCUSED_ION: PRECURSOR_M/Z 641.2505 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9500000000-755a7de7af9f3770235a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0352 C6H4N- 1 90.0349 2.86 + 93.0346 C6H5O- 1 93.0346 -0.29 + 94.0381 CH6N2O3- 1 94.0384 -3.32 + 117.0346 C8H5O- 1 117.0346 0.41 + 118.0298 C7H4NO- 1 118.0298 0.05 + 139.0558 C11H7- 1 139.0553 3.25 + 167.0501 C12H7O- 1 167.0502 -0.56 + 180.0586 C13H8O- 1 180.0581 2.75 + 195.0451 C13H7O2- 1 195.0452 -0.17 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 90.0352 233182.3 48 + 93.0346 4772718.5 999 + 94.0381 150496.2 31 + 117.0346 416675.4 87 + 118.0298 589099.3 123 + 139.0558 171596.2 35 + 167.0501 1151966.9 241 + 180.0586 152588.3 31 + 195.0451 655576.4 137 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008701.txt b/Eawag/MSBNK-Eawag-EQ10008701.txt new file mode 100644 index 00000000000..d359a5077c0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008701.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10008701 +RECORD_TITLE: BI_894999; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100087 +CH$NAME: BI_894999 +CH$NAME: Amredobresib +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N9 +CH$EXACT_MASS: 467.254591928 +CH$SMILES: CNC1=NC(=CN2C(C)=NN=C12)C1=NC2=C(C=C(C=C2)N2CCN(C)CC2)N1CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28) +CH$LINK: PUBCHEM CID:76072013 +CH$LINK: INCHIKEY JLUUVUUYIXBDCG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-499 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.079 min +MS$FOCUSED_ION: BASE_PEAK 234.6344 +MS$FOCUSED_ION: PRECURSOR_M/Z 468.2619 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000900000-aa01c4c2bee89edc6f45 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 468.2618 C26H30N9+ 1 468.2619 -0.14 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 468.2618 288268864 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008702.txt b/Eawag/MSBNK-Eawag-EQ10008702.txt new file mode 100644 index 00000000000..0aff5f6f5ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008702.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10008702 +RECORD_TITLE: BI_894999; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100087 +CH$NAME: BI_894999 +CH$NAME: Amredobresib +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N9 +CH$EXACT_MASS: 467.254591928 +CH$SMILES: CNC1=NC(=CN2C(C)=NN=C12)C1=NC2=C(C=C(C=C2)N2CCN(C)CC2)N1CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28) +CH$LINK: PUBCHEM CID:76072013 +CH$LINK: INCHIKEY JLUUVUUYIXBDCG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-499 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.079 min +MS$FOCUSED_ION: BASE_PEAK 234.6344 +MS$FOCUSED_ION: PRECURSOR_M/Z 468.2619 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0004900000-2c3465d3b717fea51449 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.12 + 71.0731 C4H9N+ 1 71.073 1.53 + 91.0543 C7H7+ 1 91.0542 0.34 + 307.1417 C15H15N8+ 1 307.1414 0.83 + 318.1327 C16H14N8+ 1 318.1336 -2.96 + 320.1493 C16H16N8+ 1 320.1492 0.13 + 333.1578 C17H17N8+ 1 333.1571 2.14 + 346.1652 C18H18N8+ 1 346.1649 1.01 + 362.183 C18H20N9+ 1 362.1836 -1.81 + 377.2071 C19H23N9+ 1 377.2071 0.15 + 383.1722 C21H19N8+ 1 383.1727 -1.32 + 409.1884 C23H21N8+ 1 409.1884 -0.04 + 411.2039 C23H23N8+ 1 411.204 -0.39 + 437.2193 C25H25N8+ 1 437.2197 -0.86 + 468.2618 C26H30N9+ 1 468.2619 -0.14 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 70.065 2217041.8 13 + 71.0731 1004225.6 6 + 91.0543 985141.6 5 + 307.1417 2361497 14 + 318.1327 1880931.5 11 + 320.1493 4262050.5 25 + 333.1578 613005.4 3 + 346.1652 1257686.2 7 + 362.183 6312634.5 38 + 377.2071 73530032 447 + 383.1722 1635951.5 9 + 409.1884 2448290.8 14 + 411.2039 6794081.5 41 + 437.2193 1356570.1 8 + 468.2618 164180048 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008703.txt b/Eawag/MSBNK-Eawag-EQ10008703.txt new file mode 100644 index 00000000000..537b014ba05 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008703.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Eawag-EQ10008703 +RECORD_TITLE: BI_894999; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100087 +CH$NAME: BI_894999 +CH$NAME: Amredobresib +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N9 +CH$EXACT_MASS: 467.254591928 +CH$SMILES: CNC1=NC(=CN2C(C)=NN=C12)C1=NC2=C(C=C(C=C2)N2CCN(C)CC2)N1CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28) +CH$LINK: PUBCHEM CID:76072013 +CH$LINK: INCHIKEY JLUUVUUYIXBDCG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-499 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.079 min +MS$FOCUSED_ION: BASE_PEAK 234.6344 +MS$FOCUSED_ION: PRECURSOR_M/Z 468.2619 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0c29-2009100000-052e6d029879fbe50409 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.54 + 58.0651 C3H8N+ 1 58.0651 -0.19 + 70.0651 C4H8N+ 1 70.0651 -0.14 + 71.073 C4H9N+ 1 71.073 0.03 + 72.0808 C4H10N+ 1 72.0808 0.3 + 91.0542 C7H7+ 1 91.0542 -0.16 + 97.076 C5H9N2+ 1 97.076 -0.77 + 123.0667 C5H7N4+ 1 123.0665 1.17 + 276.1001 C14H10N7+ 1 276.0992 3.14 + 277.1057 C14H11N7+ 1 277.107 -4.73 + 278.1151 C14H12N7+ 1 278.1149 0.84 + 279.1226 C14H13N7+ 1 279.1227 -0.41 + 290.1147 C15H12N7+ 1 290.1149 -0.64 + 292.1304 C15H14N7+ 1 292.1305 -0.4 + 293.1377 C15H15N7+ 1 293.1383 -2.31 + 304.1303 C16H14N7+ 1 304.1305 -0.76 + 305.126 C15H13N8+ 1 305.1258 0.62 + 306.1337 C15H14N8+ 1 306.1336 0.48 + 307.1414 C15H15N8+ 1 307.1414 -0.06 + 318.1339 C16H14N8+ 1 318.1336 0.87 + 319.141 C16H15N8+ 1 319.1414 -1.46 + 320.1493 C16H16N8+ 1 320.1492 0.32 + 331.1414 C17H15N8+ 1 331.1414 0.01 + 333.1573 C17H17N8+ 1 333.1571 0.68 + 334.1643 C17H18N8+ 1 334.1649 -1.92 + 346.1652 C18H18N8+ 1 346.1649 1.01 + 362.1837 C18H20N9+ 1 362.1836 0.29 + 376.1985 C19H22N9+ 1 376.1993 -1.93 + 377.2071 C19H23N9+ 1 377.2071 0.07 + 383.173 C21H19N8+ 1 383.1727 0.83 + 409.1875 C23H21N8+ 1 409.1884 -2.13 + 411.2043 C23H23N8+ 1 411.204 0.72 + 437.2216 C25H25N8+ 1 437.2197 4.3 + 468.2609 C26H30N9+ 1 468.2619 -1.97 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 56.0494 870270.7 24 + 58.0651 3590610.5 100 + 70.0651 21224924 592 + 71.073 8097649 225 + 72.0808 1121792 31 + 91.0542 12000793 334 + 97.076 1070291.2 29 + 123.0667 702824.7 19 + 276.1001 1033872.6 28 + 277.1057 568158.8 15 + 278.1151 1492516.9 41 + 279.1226 3178813 88 + 290.1147 783254.9 21 + 292.1304 4544621 126 + 293.1377 1427185.5 39 + 304.1303 600519 16 + 305.126 1619382.9 45 + 306.1337 15000693 418 + 307.1414 35815208 999 + 318.1339 9018409 251 + 319.141 2797216 78 + 320.1493 24166466 674 + 331.1414 1300800.1 36 + 333.1573 9542000 266 + 334.1643 3233704 90 + 346.1652 3148239 87 + 362.1837 27714734 773 + 376.1985 2965733.8 82 + 377.2071 31141158 868 + 383.173 3956454.8 110 + 409.1875 2046374.9 57 + 411.2043 8764723 244 + 437.2216 2965679.8 82 + 468.2609 6264493 174 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008704.txt b/Eawag/MSBNK-Eawag-EQ10008704.txt new file mode 100644 index 00000000000..71c278ef62c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008704.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ10008704 +RECORD_TITLE: BI_894999; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100087 +CH$NAME: BI_894999 +CH$NAME: Amredobresib +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N9 +CH$EXACT_MASS: 467.254591928 +CH$SMILES: CNC1=NC(=CN2C(C)=NN=C12)C1=NC2=C(C=C(C=C2)N2CCN(C)CC2)N1CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28) +CH$LINK: PUBCHEM CID:76072013 +CH$LINK: INCHIKEY JLUUVUUYIXBDCG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-499 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.079 min +MS$FOCUSED_ION: BASE_PEAK 234.6344 +MS$FOCUSED_ION: PRECURSOR_M/Z 468.2619 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0abc-5039000000-8e53ced5ebead0c3fdb9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.29 + 58.0651 C3H8N+ 1 58.0651 0.27 + 70.0651 C4H8N+ 1 70.0651 -0.03 + 71.073 C4H9N+ 1 71.073 0.03 + 72.0806 C4H10N+ 1 72.0808 -1.92 + 91.0542 C7H7+ 1 91.0542 0.17 + 97.0761 C5H9N2+ 1 97.076 0.73 + 123.0666 C5H7N4+ 1 123.0665 0.86 + 169.0637 C10H7N3+ 1 169.0634 1.77 + 171.0666 C9H7N4+ 1 171.0665 0.37 + 183.0661 C10H7N4+ 1 183.0665 -2.16 + 185.0821 C10H9N4+ 1 185.0822 -0.3 + 237.0894 C12H9N6+ 1 237.0883 4.7 + 238.0966 C12H10N6+ 1 238.0961 1.81 + 249.0895 C13H9N6+ 1 249.0883 4.68 + 250.0965 C13H10N6+ 1 250.0961 1.32 + 251.1049 C13H11N6+ 1 251.104 3.82 + 252.1126 C13H12N6+ 1 252.1118 3.21 + 264.099 C13H10N7+ 1 264.0992 -0.89 + 266.1155 C13H12N7+ 1 266.1149 2.35 + 276.0994 C14H10N7+ 1 276.0992 0.49 + 277.108 C14H11N7+ 1 277.107 3.42 + 278.115 C14H12N7+ 1 278.1149 0.4 + 279.1226 C14H13N7+ 1 279.1227 -0.19 + 292.1306 C15H14N7+ 1 292.1305 0.43 + 293.1379 C15H15N7+ 1 293.1383 -1.38 + 304.1313 C16H14N7+ 1 304.1305 2.45 + 305.1261 C15H13N8+ 1 305.1258 1.12 + 306.1337 C15H14N8+ 1 306.1336 0.28 + 307.1415 C15H15N8+ 1 307.1414 0.14 + 317.1258 C16H13N8+ 1 317.1258 0.05 + 318.1341 C16H14N8+ 1 318.1336 1.74 + 319.1414 C16H15N8+ 1 319.1414 0.07 + 320.1494 C16H16N8+ 1 320.1492 0.51 + 331.1423 C17H15N8+ 1 331.1414 2.69 + 333.1574 C17H17N8+ 1 333.1571 1.13 + 345.1575 C18H17N8+ 1 345.1571 1.13 + 346.1643 C18H18N8+ 1 346.1649 -1.72 + 362.1835 C18H20N9+ 1 362.1836 -0.46 + 376.1991 C19H22N9+ 1 376.1993 -0.47 + 383.172 C21H19N8+ 1 383.1727 -1.88 + 397.1878 C22H21N8+ 1 397.1884 -1.38 + 411.2047 C23H23N8+ 1 411.204 1.68 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 56.0494 1726199.4 48 + 58.0651 5155740.5 146 + 70.0651 20173150 572 + 71.073 6364030.5 180 + 72.0806 1533977.1 43 + 91.0542 21810162 619 + 97.0761 925989.2 26 + 123.0666 1242865.1 35 + 169.0637 421071 11 + 171.0666 722917.9 20 + 183.0661 1031670.2 29 + 185.0821 816311 23 + 237.0894 913538.7 25 + 238.0966 1150721.5 32 + 249.0895 388629.3 11 + 250.0965 1095050.1 31 + 251.1049 1721548.1 48 + 252.1126 727315.4 20 + 264.099 3140196 89 + 266.1155 787679.2 22 + 276.0994 2031558.5 57 + 277.108 1204141 34 + 278.115 11603960 329 + 279.1226 7344635 208 + 292.1306 8129396 230 + 293.1379 1531342.5 43 + 304.1313 1765553.6 50 + 305.1261 5946502 168 + 306.1337 12285209 348 + 307.1415 35197176 999 + 317.1258 417839.1 11 + 318.1341 2017805.8 57 + 319.1414 5608256.5 159 + 320.1494 10525213 298 + 331.1423 838349.6 23 + 333.1574 7941385.5 225 + 345.1575 739873.6 20 + 346.1643 1013011.1 28 + 362.1835 9443532 268 + 376.1991 969671.3 27 + 383.172 537512.2 15 + 397.1878 538678.7 15 + 411.2047 1740083.4 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008705.txt b/Eawag/MSBNK-Eawag-EQ10008705.txt new file mode 100644 index 00000000000..981de432639 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008705.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Eawag-EQ10008705 +RECORD_TITLE: BI_894999; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100087 +CH$NAME: BI_894999 +CH$NAME: Amredobresib +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N9 +CH$EXACT_MASS: 467.254591928 +CH$SMILES: CNC1=NC(=CN2C(C)=NN=C12)C1=NC2=C(C=C(C=C2)N2CCN(C)CC2)N1CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28) +CH$LINK: PUBCHEM CID:76072013 +CH$LINK: INCHIKEY JLUUVUUYIXBDCG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-499 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.079 min +MS$FOCUSED_ION: BASE_PEAK 234.6344 +MS$FOCUSED_ION: PRECURSOR_M/Z 468.2619 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05bf-7194000000-af747cf45dca5518fd54 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.33 + 58.0651 C3H8N+ 1 58.0651 -0.12 + 65.0386 C5H5+ 1 65.0386 0.67 + 70.0651 C4H8N+ 1 70.0651 -0.03 + 71.0729 C4H9N+ 1 71.073 -0.93 + 72.0808 C4H10N+ 1 72.0808 0.83 + 91.0542 C7H7+ 1 91.0542 0.17 + 123.0665 C5H7N4+ 1 123.0665 -0.13 + 144.0553 C8H6N3+ 1 144.0556 -2.55 + 158.0719 C9H8N3+ 1 158.0713 4.24 + 169.0641 C10H7N3+ 1 169.0634 3.76 + 171.0663 C9H7N4+ 1 171.0665 -1.32 + 185.0819 C10H9N4+ 1 185.0822 -1.45 + 196.0746 C11H8N4+ 1 196.0743 1.43 + 198.0768 C10H8N5+ 1 198.0774 -3.31 + 212.0925 C11H10N5+ 1 212.0931 -2.78 + 225.0877 C11H9N6+ 1 225.0883 -2.94 + 237.0878 C12H9N6+ 1 237.0883 -2 + 238.0954 C12H10N6+ 1 238.0961 -2.94 + 239.104 C12H11N6+ 1 239.104 0.15 + 249.0886 C13H9N6+ 1 249.0883 1.01 + 250.0951 C13H10N6+ 1 250.0961 -4.17 + 251.1039 C13H11N6+ 1 251.104 -0.37 + 252.1113 C13H12N6+ 1 252.1118 -1.93 + 264.0988 C13H10N7+ 1 264.0992 -1.47 + 265.1061 C13H11N7+ 1 265.107 -3.7 + 266.1153 C13H12N7+ 1 266.1149 1.77 + 276.0993 C14H10N7+ 1 276.0992 0.27 + 278.115 C14H12N7+ 1 278.1149 0.4 + 279.1222 C14H13N7+ 1 279.1227 -1.61 + 280.1303 C14H14N7+ 1 280.1305 -0.78 + 290.1154 C15H12N7+ 1 290.1149 1.78 + 292.1313 C15H14N7+ 1 292.1305 2.52 + 304.1302 C16H14N7+ 1 304.1305 -0.96 + 305.126 C15H13N8+ 1 305.1258 0.72 + 306.1338 C15H14N8+ 1 306.1336 0.78 + 307.1415 C15H15N8+ 1 307.1414 0.24 + 319.1407 C16H15N8+ 1 319.1414 -2.32 + 320.1483 C16H16N8+ 1 320.1492 -3.02 + 333.1574 C17H17N8+ 1 333.1571 0.95 + 362.183 C18H20N9+ 1 362.1836 -1.64 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 56.0495 2291972.2 88 + 58.0651 4569302 176 + 65.0386 601465.6 23 + 70.0651 15720376 607 + 71.0729 3118828 120 + 72.0808 1384678.6 53 + 91.0542 25830212 999 + 123.0665 1633745.6 63 + 144.0553 801682.2 31 + 158.0719 521466.6 20 + 169.0641 1729027.9 66 + 171.0663 4724821.5 182 + 185.0819 2281900.8 88 + 196.0746 314409.8 12 + 198.0768 595386.4 23 + 212.0925 690022.6 26 + 225.0877 477629.2 18 + 237.0878 5190543 200 + 238.0954 3106678.2 120 + 239.104 1363043.5 52 + 249.0886 1097953.5 42 + 250.0951 1840266.9 71 + 251.1039 6064263.5 234 + 252.1113 890213.2 34 + 264.0988 7893658 305 + 265.1061 1480110.4 57 + 266.1153 2496490.2 96 + 276.0993 2597722.5 100 + 278.115 17452560 674 + 279.1222 4207088.5 162 + 280.1303 1601297.9 61 + 290.1154 887510 34 + 292.1313 6074117 234 + 304.1302 1345936.2 52 + 305.126 2774271 107 + 306.1338 2435541.2 94 + 307.1415 15426294 596 + 319.1407 3060430.5 118 + 320.1483 1046676.6 40 + 333.1574 2365234.5 91 + 362.183 1582348.9 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008706.txt b/Eawag/MSBNK-Eawag-EQ10008706.txt new file mode 100644 index 00000000000..aba3fddbb5a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008706.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ10008706 +RECORD_TITLE: BI_894999; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100087 +CH$NAME: BI_894999 +CH$NAME: Amredobresib +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N9 +CH$EXACT_MASS: 467.254591928 +CH$SMILES: CNC1=NC(=CN2C(C)=NN=C12)C1=NC2=C(C=C(C=C2)N2CCN(C)CC2)N1CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28) +CH$LINK: PUBCHEM CID:76072013 +CH$LINK: INCHIKEY JLUUVUUYIXBDCG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-499 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.079 min +MS$FOCUSED_ION: BASE_PEAK 234.6344 +MS$FOCUSED_ION: PRECURSOR_M/Z 468.2619 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006x-8590000000-c7fa8b300e527aef1434 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.01 + 58.0652 C3H8N+ 1 58.0651 0.99 + 65.0384 C5H5+ 1 65.0386 -3.2 + 70.0651 C4H8N+ 1 70.0651 0.3 + 71.073 C4H9N+ 1 71.073 1.1 + 72.0809 C4H10N+ 1 72.0808 1.46 + 82.0399 C3H4N3+ 1 82.04 -1.18 + 91.0542 C7H7+ 1 91.0542 0.26 + 123.0664 C5H7N4+ 1 123.0665 -0.88 + 131.0607 C8H7N2+ 1 131.0604 2.75 + 142.0528 C9H6N2+ 1 142.0525 1.88 + 143.048 C8H5N3+ 1 143.0478 1.26 + 144.0558 C8H6N3+ 1 144.0556 0.95 + 156.0557 C9H6N3+ 1 156.0556 0.75 + 157.0638 C9H7N3+ 1 157.0634 2.02 + 158.0712 C9H8N3+ 1 158.0713 -0.58 + 168.056 C10H6N3+ 1 168.0556 2.04 + 171.0666 C9H7N4+ 1 171.0665 0.55 + 183.066 C10H7N4+ 1 183.0665 -3 + 185.0824 C10H9N4+ 1 185.0822 1.1 + 195.0663 C11H7N4+ 1 195.0665 -1.39 + 196.0739 C11H8N4+ 1 196.0743 -2.07 + 197.0817 C11H9N4+ 1 197.0822 -2.35 + 198.0778 C10H8N5+ 1 198.0774 2.16 + 210.0772 C11H8N5+ 1 210.0774 -1.02 + 212.0932 C11H10N5+ 1 212.0931 0.75 + 225.0889 C11H9N6+ 1 225.0883 2.69 + 236.0798 C12H8N6+ 1 236.0805 -3.05 + 237.088 C12H9N6+ 1 237.0883 -1.23 + 238.0955 C12H10N6+ 1 238.0961 -2.81 + 239.1036 C12H11N6+ 1 239.104 -1.57 + 249.0886 C13H9N6+ 1 249.0883 1.13 + 250.0961 C13H10N6+ 1 250.0961 -0.2 + 251.1042 C13H11N6+ 1 251.104 0.9 + 264.0991 C13H10N7+ 1 264.0992 -0.43 + 266.1152 C13H12N7+ 1 266.1149 1.31 + 276.0997 C14H10N7+ 1 276.0992 1.71 + 277.1071 C14H11N7+ 1 277.107 0.34 + 278.1151 C14H12N7+ 1 278.1149 0.84 + 280.1304 C14H14N7+ 1 280.1305 -0.34 + 292.1306 C15H14N7+ 1 292.1305 0.23 + 305.1257 C15H13N8+ 1 305.1258 -0.38 + 307.1415 C15H15N8+ 1 307.1414 0.14 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 56.0494 2221854.5 86 + 58.0652 4338072 169 + 65.0384 1660859.9 64 + 70.0651 10160472 397 + 71.073 1153954.8 45 + 72.0809 1027466.1 40 + 82.0399 612532.1 23 + 91.0542 25550802 999 + 123.0664 1580326.5 61 + 131.0607 1048692.6 41 + 142.0528 1014876.8 39 + 143.048 734988.1 28 + 144.0558 2453696 95 + 156.0557 925886.9 36 + 157.0638 831603.1 32 + 158.0712 704914.2 27 + 168.056 711391.4 27 + 171.0666 8115727 317 + 183.066 4816569 188 + 185.0824 3181758.5 124 + 195.0663 2219731 86 + 196.0739 1372691.2 53 + 197.0817 1136406.5 44 + 198.0778 1249886.4 48 + 210.0772 4609748.5 180 + 212.0932 1035759.2 40 + 225.0889 555243.8 21 + 236.0798 3887405.8 151 + 237.088 8146764 318 + 238.0955 2126251.5 83 + 239.1036 1443994.6 56 + 249.0886 1378502.8 53 + 250.0961 1648804.5 64 + 251.1042 4829210 188 + 264.0991 7465890 291 + 266.1152 1166645 45 + 276.0997 1482524.5 57 + 277.1071 929403.4 36 + 278.1151 7061420 276 + 280.1304 670458.8 26 + 292.1306 1612640.1 63 + 305.1257 707013.2 27 + 307.1415 2252921 88 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008707.txt b/Eawag/MSBNK-Eawag-EQ10008707.txt new file mode 100644 index 00000000000..4e9f442b57f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008707.txt @@ -0,0 +1,127 @@ +ACCESSION: MSBNK-Eawag-EQ10008707 +RECORD_TITLE: BI_894999; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100087 +CH$NAME: BI_894999 +CH$NAME: Amredobresib +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N9 +CH$EXACT_MASS: 467.254591928 +CH$SMILES: CNC1=NC(=CN2C(C)=NN=C12)C1=NC2=C(C=C(C=C2)N2CCN(C)CC2)N1CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28) +CH$LINK: PUBCHEM CID:76072013 +CH$LINK: INCHIKEY JLUUVUUYIXBDCG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-499 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.079 min +MS$FOCUSED_ION: BASE_PEAK 234.6344 +MS$FOCUSED_ION: PRECURSOR_M/Z 468.2619 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-5910000000-ec5989810b7ebec82cba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.21 + 58.0651 C3H8N+ 1 58.0651 -0.72 + 65.0386 C5H5+ 1 65.0386 0.32 + 70.0652 C4H8N+ 1 70.0651 0.52 + 72.0809 C4H10N+ 1 72.0808 1.99 + 82.0401 C3H4N3+ 1 82.04 1.42 + 90.0341 C6H4N+ 1 90.0338 2.97 + 91.0543 C7H7+ 1 91.0542 0.34 + 92.0497 C6H6N+ 1 92.0495 2.55 + 103.0415 C7H5N+ 1 103.0417 -1.19 + 104.0496 C7H6N+ 1 104.0495 1.26 + 114.0337 C8H4N+ 1 114.0338 -1.08 + 116.0497 C8H6N+ 1 116.0495 1.99 + 117.0448 C7H5N2+ 1 117.0447 0.97 + 118.0524 C7H6N2+ 1 118.0525 -1.55 + 119.0607 C7H7N2+ 1 119.0604 2.71 + 129.045 C8H5N2+ 1 129.0447 1.95 + 130.0527 C8H6N2+ 1 130.0525 1.24 + 131.0603 C8H7N2+ 1 131.0604 -0.74 + 141.0454 C9H5N2+ 1 141.0447 4.59 + 142.0405 C8H4N3+ 1 142.04 3.41 + 142.0528 C9H6N2+ 1 142.0525 1.45 + 143.0479 C8H5N3+ 1 143.0478 0.73 + 143.0607 C9H7N2+ 1 143.0604 2.52 + 144.0556 C8H6N3+ 1 144.0556 -0.22 + 156.0556 C9H6N3+ 1 156.0556 -0.23 + 157.0636 C9H7N3+ 1 157.0634 0.76 + 158.0714 C9H8N3+ 1 158.0713 0.96 + 168.0555 C10H6N3+ 1 168.0556 -0.87 + 169.0507 C9H5N4+ 1 169.0509 -1.01 + 169.0642 C10H7N3+ 1 169.0634 4.39 + 171.0664 C9H7N4+ 1 171.0665 -0.87 + 183.0666 C10H7N4+ 1 183.0665 0.34 + 185.0827 C10H9N4+ 1 185.0822 3.08 + 195.0671 C11H7N4+ 1 195.0665 2.99 + 197.0824 C11H9N4+ 1 197.0822 1.21 + 210.077 C11H8N5+ 1 210.0774 -1.81 + 235.0731 C12H7N6+ 1 235.0727 1.85 + 236.0805 C12H8N6+ 1 236.0805 0.11 + 237.0887 C12H9N6+ 1 237.0883 1.41 + 249.0893 C13H9N6+ 1 249.0883 4.13 + 264.0983 C13H10N7+ 1 264.0992 -3.67 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 56.0495 1815989.5 89 + 58.0651 2660398.2 130 + 65.0386 7494568 367 + 70.0652 3329387.5 163 + 72.0809 493809.2 24 + 82.0401 687581.4 33 + 90.0341 742464.7 36 + 91.0543 20360734 999 + 92.0497 758688.3 37 + 103.0415 693007.5 34 + 104.0496 1514635.9 74 + 114.0337 603475.8 29 + 116.0497 1109663.2 54 + 117.0448 1058859.8 51 + 118.0524 1336541.4 65 + 119.0607 554646.6 27 + 129.045 1334982 65 + 130.0527 700198.8 34 + 131.0603 2009364.4 98 + 141.0454 755738.3 37 + 142.0405 584036.8 28 + 142.0528 1879839.5 92 + 143.0479 5013876 246 + 143.0607 1185298.6 58 + 144.0556 5973724 293 + 156.0556 4759872.5 233 + 157.0636 2291046.2 112 + 158.0714 1588752.9 77 + 168.0555 2266916 111 + 169.0507 1173584.8 57 + 169.0642 967235.1 47 + 171.0664 7669319.5 376 + 183.0666 5722064.5 280 + 185.0827 1486209.1 72 + 195.0671 3166141.5 155 + 197.0824 683842.9 33 + 210.077 3043532.8 149 + 235.0731 621814.9 30 + 236.0805 3092837.8 151 + 237.0887 2339106.5 114 + 249.0893 793786.1 38 + 264.0983 327943.7 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008708.txt b/Eawag/MSBNK-Eawag-EQ10008708.txt new file mode 100644 index 00000000000..4203cfa36b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008708.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-Eawag-EQ10008708 +RECORD_TITLE: BI_894999; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100087 +CH$NAME: BI_894999 +CH$NAME: Amredobresib +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N9 +CH$EXACT_MASS: 467.254591928 +CH$SMILES: CNC1=NC(=CN2C(C)=NN=C12)C1=NC2=C(C=C(C=C2)N2CCN(C)CC2)N1CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28) +CH$LINK: PUBCHEM CID:76072013 +CH$LINK: INCHIKEY JLUUVUUYIXBDCG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-499 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.079 min +MS$FOCUSED_ION: BASE_PEAK 234.6344 +MS$FOCUSED_ION: PRECURSOR_M/Z 468.2619 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-5900000000-d3d20878d6af73be11d9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0231 C4H3+ 1 51.0229 3.04 + 56.0494 C3H6N+ 1 56.0495 -0.81 + 58.0649 C3H8N+ 1 58.0651 -3.48 + 63.023 C5H3+ 1 63.0229 0.68 + 65.0386 C5H5+ 1 65.0386 -0.03 + 67.0291 C3H3N2+ 1 67.0291 0.18 + 70.0651 C4H8N+ 1 70.0651 0.08 + 77.0386 C6H5+ 1 77.0386 0.29 + 78.0339 C5H4N+ 1 78.0338 0.95 + 82.0402 C3H4N3+ 1 82.04 2.35 + 89.0386 C7H5+ 1 89.0386 0.18 + 90.0339 C6H4N+ 1 90.0338 1.27 + 91.0542 C7H7+ 1 91.0542 -0.67 + 92.0496 C6H6N+ 1 92.0495 1.81 + 102.0339 C7H4N+ 1 102.0338 0.8 + 103.0419 C7H5N+ 1 103.0417 2 + 104.0495 C7H6N+ 1 104.0495 0.53 + 105.0446 C6H5N2+ 1 105.0447 -1.11 + 114.0338 C8H4N+ 1 114.0338 -0.01 + 115.0419 C8H5N+ 1 115.0417 1.86 + 116.037 C7H4N2+ 1 116.0369 0.5 + 116.0496 C8H6N+ 1 116.0495 1.27 + 117.0448 C7H5N2+ 1 117.0447 0.77 + 118.0527 C7H6N2+ 1 118.0525 1.1 + 128.037 C8H4N2+ 1 128.0369 0.64 + 129.0447 C8H5N2+ 1 129.0447 -0.54 + 130.0399 C7H4N3+ 1 130.04 -0.5 + 130.0526 C8H6N2+ 1 130.0525 0.06 + 131.0604 C8H7N2+ 1 131.0604 0.42 + 141.0447 C9H5N2+ 1 141.0447 -0.39 + 142.04 C8H4N3+ 1 142.04 0.51 + 142.0527 C9H6N2+ 1 142.0525 1.13 + 143.0478 C8H5N3+ 1 143.0478 -0.34 + 143.0603 C9H7N2+ 1 143.0604 -0.36 + 144.0556 C8H6N3+ 1 144.0556 0 + 154.0397 C9H4N3+ 1 154.04 -1.95 + 156.0555 C9H6N3+ 1 156.0556 -0.72 + 157.0635 C9H7N3+ 1 157.0634 0.47 + 158.0717 C9H8N3+ 1 158.0713 2.7 + 168.056 C10H6N3+ 1 168.0556 2.04 + 171.0664 C9H7N4+ 1 171.0665 -0.43 + 183.066 C10H7N4+ 1 183.0665 -2.91 + 195.0664 C11H7N4+ 1 195.0665 -0.61 + 210.0768 C11H8N5+ 1 210.0774 -2.9 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 51.0231 287491.6 23 + 56.0494 1375512.5 111 + 58.0649 1489790.1 120 + 63.023 1967317 158 + 65.0386 12373343 999 + 67.0291 576204.2 46 + 70.0651 840203.9 67 + 77.0386 890656.6 71 + 78.0339 443508 35 + 82.0402 554017.6 44 + 89.0386 919482.8 74 + 90.0339 2933356.8 236 + 91.0542 11079473 894 + 92.0496 1728631.5 139 + 102.0339 682997.6 55 + 103.0419 2510445.8 202 + 104.0495 2577653 208 + 105.0446 650769.6 52 + 114.0338 1662528.8 134 + 115.0419 852675.8 68 + 116.037 1314184 106 + 116.0496 1083015.6 87 + 117.0448 2225109.8 179 + 118.0527 2513268.2 202 + 128.037 480045 38 + 129.0447 3479262.2 280 + 130.0399 1060085.9 85 + 130.0526 1174734.2 94 + 131.0604 2513181 202 + 141.0447 1240399 100 + 142.04 1045574.1 84 + 142.0527 2162162.8 174 + 143.0478 9310581 751 + 143.0603 769427.5 62 + 144.0556 4937335.5 398 + 154.0397 546919.7 44 + 156.0555 4956849.5 400 + 157.0635 1489284.5 120 + 158.0717 812055.4 65 + 168.056 1328771.1 107 + 171.0664 1598703.9 129 + 183.066 2337746 188 + 195.0664 1087399.8 87 + 210.0768 529630.1 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008709.txt b/Eawag/MSBNK-Eawag-EQ10008709.txt new file mode 100644 index 00000000000..d4180b870b7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008709.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Eawag-EQ10008709 +RECORD_TITLE: BI_894999; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100087 +CH$NAME: BI_894999 +CH$NAME: Amredobresib +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N9 +CH$EXACT_MASS: 467.254591928 +CH$SMILES: CNC1=NC(=CN2C(C)=NN=C12)C1=NC2=C(C=C(C=C2)N2CCN(C)CC2)N1CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28) +CH$LINK: PUBCHEM CID:76072013 +CH$LINK: INCHIKEY JLUUVUUYIXBDCG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-499 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.079 min +MS$FOCUSED_ION: BASE_PEAK 234.6344 +MS$FOCUSED_ION: PRECURSOR_M/Z 468.2619 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9700000000-2076b93fa617400bc9b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -1.74 + 56.0495 C3H6N+ 1 56.0495 0.01 + 58.0651 C3H8N+ 1 58.0651 0.4 + 63.0229 C5H3+ 1 63.0229 0.01 + 64.0308 C5H4+ 1 64.0308 1.21 + 65.0386 C5H5+ 1 65.0386 -0.15 + 67.0291 C3H3N2+ 1 67.0291 -0.05 + 75.0229 C6H3+ 1 75.0229 0.29 + 76.0182 C5H2N+ 1 76.0182 0.07 + 76.0308 C6H4+ 1 76.0308 1.24 + 77.0387 C6H5+ 1 77.0386 1.47 + 78.034 C5H4N+ 1 78.0338 2.22 + 89.0386 C7H5+ 1 89.0386 0.18 + 90.0339 C6H4N+ 1 90.0338 0.42 + 91.0542 C7H7+ 1 91.0542 -0.58 + 92.0494 C6H6N+ 1 92.0495 -0.43 + 102.034 C7H4N+ 1 102.0338 1.48 + 103.0416 C7H5N+ 1 103.0417 -0.82 + 104.0495 C7H6N+ 1 104.0495 0.23 + 105.0445 C6H5N2+ 1 105.0447 -2.34 + 114.0338 C8H4N+ 1 114.0338 0.13 + 115.0293 C7H3N2+ 1 115.0291 1.76 + 115.0418 C8H5N+ 1 115.0417 1.33 + 116.0372 C7H4N2+ 1 116.0369 2.74 + 117.0448 C7H5N2+ 1 117.0447 0.71 + 118.0529 C7H6N2+ 1 118.0525 3.1 + 128.0371 C8H4N2+ 1 128.0369 1.59 + 129.0449 C8H5N2+ 1 129.0447 1.47 + 130.0401 C7H4N3+ 1 130.04 0.79 + 130.0519 C8H6N2+ 1 130.0525 -4.98 + 131.0603 C8H7N2+ 1 131.0604 -0.62 + 141.0446 C9H5N2+ 1 141.0447 -0.71 + 142.0398 C8H4N3+ 1 142.04 -1.32 + 142.0529 C9H6N2+ 1 142.0525 2.53 + 143.0481 C8H5N3+ 1 143.0478 1.9 + 144.0554 C8H6N3+ 1 144.0556 -1.49 + 154.04 C9H4N3+ 1 154.04 -0.06 + 156.0552 C9H6N3+ 1 156.0556 -2.68 + 169.0504 C9H5N4+ 1 169.0509 -2.72 + 183.0667 C10H7N4+ 1 183.0665 0.84 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 51.0228 1508068.4 96 + 56.0495 672466.1 42 + 58.0651 911064.9 58 + 63.0229 7046986 448 + 64.0308 935203.5 59 + 65.0386 15681160 999 + 67.0291 752058 47 + 75.0229 1418404.2 90 + 76.0182 634697.2 40 + 76.0308 1306380.6 83 + 77.0387 1811810.1 115 + 78.034 982199.8 62 + 89.0386 1683473.4 107 + 90.0339 4636618 295 + 91.0542 5529003.5 352 + 92.0494 1433176 91 + 102.034 1146213.4 73 + 103.0416 2731113 173 + 104.0495 2758633.5 175 + 105.0445 521673.1 33 + 114.0338 1879842.9 119 + 115.0293 929075.7 59 + 115.0418 810514.8 51 + 116.0372 2954778.8 188 + 117.0448 1768112.2 112 + 118.0529 1639166.1 104 + 128.0371 817474.3 52 + 129.0449 2641175.5 168 + 130.0401 1522718.6 97 + 130.0519 507898 32 + 131.0603 976360.9 62 + 141.0446 756846.3 48 + 142.0398 1008822.9 64 + 142.0529 937319.6 59 + 143.0481 5377217.5 342 + 144.0554 2264670 144 + 154.04 346810 22 + 156.0552 2722561.8 173 + 169.0504 644100.5 41 + 183.0667 389390.2 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008751.txt b/Eawag/MSBNK-Eawag-EQ10008751.txt new file mode 100644 index 00000000000..d66758b73df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008751.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10008751 +RECORD_TITLE: BI_894999; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100087 +CH$NAME: BI_894999 +CH$NAME: Amredobresib +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N9 +CH$EXACT_MASS: 467.254591928 +CH$SMILES: CNC1=NC(=CN2C(C)=NN=C12)C1=NC2=C(C=C(C=C2)N2CCN(C)CC2)N1CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28) +CH$LINK: PUBCHEM CID:76072013 +CH$LINK: INCHIKEY JLUUVUUYIXBDCG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-497 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 466.2473 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000900000-945f7dcbd9edbe8e69fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 466.2477 C26H28N9- 1 466.2473 0.72 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 466.2477 1740234.4 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008752.txt b/Eawag/MSBNK-Eawag-EQ10008752.txt new file mode 100644 index 00000000000..9fe4f060138 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008752.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ10008752 +RECORD_TITLE: BI_894999; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100087 +CH$NAME: BI_894999 +CH$NAME: Amredobresib +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N9 +CH$EXACT_MASS: 467.254591928 +CH$SMILES: CNC1=NC(=CN2C(C)=NN=C12)C1=NC2=C(C=C(C=C2)N2CCN(C)CC2)N1CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28) +CH$LINK: PUBCHEM CID:76072013 +CH$LINK: INCHIKEY JLUUVUUYIXBDCG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-497 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 466.2473 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000900000-044b09bf4291bb60f30c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0362 C4H3N4- 1 107.0363 -0.78 + 344.1881 C21H22N5- 1 344.1881 -0.05 + 435.2046 C25H23N8- 1 435.2051 -1.17 + 449.2212 C26H25N8- 1 449.2208 1 + 466.2477 C26H28N9- 1 466.2473 0.92 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 107.0362 33276.8 31 + 344.1881 97084.4 92 + 435.2046 133744.4 127 + 449.2212 20536.5 19 + 466.2477 1046793.3 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008753.txt b/Eawag/MSBNK-Eawag-EQ10008753.txt new file mode 100644 index 00000000000..9367ef13d95 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008753.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10008753 +RECORD_TITLE: BI_894999; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100087 +CH$NAME: BI_894999 +CH$NAME: Amredobresib +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N9 +CH$EXACT_MASS: 467.254591928 +CH$SMILES: CNC1=NC(=CN2C(C)=NN=C12)C1=NC2=C(C=C(C=C2)N2CCN(C)CC2)N1CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28) +CH$LINK: PUBCHEM CID:76072013 +CH$LINK: INCHIKEY JLUUVUUYIXBDCG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-497 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 466.2473 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-0468900000-156620019aa80d366490 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0363 C4H3N4- 1 107.0363 0.08 + 121.0521 C5H5N4- 1 121.052 0.88 + 215.1303 C12H15N4- 1 215.1302 0.49 + 240.1252 C13H14N5- 1 240.1255 -0.96 + 344.188 C21H22N5- 1 344.1881 -0.14 + 358.2042 C22H24N5- 1 358.2037 1.28 + 407.1737 C23H19N8- 1 407.1738 -0.35 + 435.2048 C25H23N8- 1 435.2051 -0.82 + 449.222 C26H25N8- 1 449.2208 2.84 + 466.2471 C26H28N9- 1 466.2473 -0.39 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 107.0363 102156.5 428 + 121.0521 21882.1 91 + 215.1303 174455.4 730 + 240.1252 13239.7 55 + 344.188 238422.7 999 + 358.2042 20432.4 85 + 407.1737 25820.9 108 + 435.2048 114507.9 479 + 449.222 15283 64 + 466.2471 108504.2 454 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008754.txt b/Eawag/MSBNK-Eawag-EQ10008754.txt new file mode 100644 index 00000000000..b141a61ae26 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008754.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10008754 +RECORD_TITLE: BI_894999; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100087 +CH$NAME: BI_894999 +CH$NAME: Amredobresib +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,3-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N9 +CH$EXACT_MASS: 467.254591928 +CH$SMILES: CNC1=NC(=CN2C(C)=NN=C12)C1=NC2=C(C=C(C=C2)N2CCN(C)CC2)N1CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29N9/c1-18-30-31-26-24(27-2)28-22(17-34(18)26)25-29-21-10-9-20(33-13-11-32(3)12-14-33)15-23(21)35(25)16-19-7-5-4-6-8-19/h4-10,15,17H,11-14,16H2,1-3H3,(H,27,28) +CH$LINK: PUBCHEM CID:76072013 +CH$LINK: INCHIKEY JLUUVUUYIXBDCG-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-497 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.068 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 466.2473 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-066r-0970000000-4b2036b6d7d0fe4b2ae3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0363 C4H3N4- 1 107.0363 0.22 + 117.0462 C7H5N2- 1 117.0458 3.06 + 121.0521 C5H5N4- 1 121.052 0.69 + 131.0488 C7H5N3- 1 131.0489 -0.74 + 156.0574 C9H6N3- 1 156.0567 4.63 + 157.0644 C9H7N3- 1 157.0645 -0.63 + 215.1301 C12H15N4- 1 215.1302 -0.51 + 272.1191 C18H14N3- 1 272.1193 -0.82 + 344.1895 C21H22N5- 1 344.1881 4.2 + 407.1755 C23H19N8- 1 407.1738 4.15 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 107.0363 96295.6 489 + 117.0462 21408.4 108 + 121.0521 16602.1 84 + 131.0488 33541.4 170 + 156.0574 17493.7 88 + 157.0644 59588.9 302 + 215.1301 196685 999 + 272.1191 14062.1 71 + 344.1895 19592.1 99 + 407.1755 11960.7 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008901.txt b/Eawag/MSBNK-Eawag-EQ10008901.txt new file mode 100644 index 00000000000..95582535c2a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008901.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10008901 +RECORD_TITLE: BI113823; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100089 +CH$NAME: BI113823 +CH$NAME: 2-{2-[[(4-methoxy-2,6-dimethylphenyl)sulphonyl]-(methyl)amino]ethoxy}-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$NAME: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H44N4O5S +CH$EXACT_MASS: 524.303241508 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]1CCC[C@H](C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C26H44N4O5S/c1-20-16-24(34-6)17-21(2)26(20)36(32,33)28(4)14-15-35-19-25(31)29(5)22-8-7-9-23(18-22)30-12-10-27(3)11-13-30/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m0/s1 +CH$LINK: PUBCHEM CID:42602622 +CH$LINK: INCHIKEY BUIJBFHGUQJYSD-XZOQPEGZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-557 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.029 min +MS$FOCUSED_ION: BASE_PEAK 525.31 +MS$FOCUSED_ION: PRECURSOR_M/Z 525.3105 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000090000-69b2dc759706c267d7e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 181.17 C11H21N2+ 3 181.1699 0.21 + 525.3104 C26H45N4O5S+ 1 525.3105 -0.14 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 181.17 12375839 8 + 525.3104 1433567616 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008902.txt b/Eawag/MSBNK-Eawag-EQ10008902.txt new file mode 100644 index 00000000000..ae98003737d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008902.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10008902 +RECORD_TITLE: BI113823; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100089 +CH$NAME: BI113823 +CH$NAME: 2-{2-[[(4-methoxy-2,6-dimethylphenyl)sulphonyl]-(methyl)amino]ethoxy}-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$NAME: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H44N4O5S +CH$EXACT_MASS: 524.303241508 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]1CCC[C@H](C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C26H44N4O5S/c1-20-16-24(34-6)17-21(2)26(20)36(32,33)28(4)14-15-35-19-25(31)29(5)22-8-7-9-23(18-22)30-12-10-27(3)11-13-30/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m0/s1 +CH$LINK: PUBCHEM CID:42602622 +CH$LINK: INCHIKEY BUIJBFHGUQJYSD-XZOQPEGZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-557 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.029 min +MS$FOCUSED_ION: BASE_PEAK 525.31 +MS$FOCUSED_ION: PRECURSOR_M/Z 525.3105 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-003r-0900050000-260587a3503913cb4dc9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0653 C4H8N+ 1 70.0651 2.7 + 99.0916 C5H11N2+ 1 99.0917 -0.41 + 101.1073 C5H13N2+ 1 101.1073 -0.06 + 116.0704 C5H10NO2+ 1 116.0706 -1.46 + 129.1022 C6H13N2O+ 1 129.1022 -0.33 + 138.1276 C9H16N+ 2 138.1277 -0.77 + 139.1233 C8H15N2+ 2 139.123 2.34 + 181.1698 C11H21N2+ 3 181.1699 -0.71 + 182.1733 C6H22N4O2+ 1 182.1737 -2.57 + 199.043 C9H11O3S+ 1 199.0423 3.53 + 209.06 C6H13N2O4S+ 2 209.0591 4.58 + 212.2122 C6H32N2O3S+ 2 212.2128 -3.03 + 525.3106 C26H45N4O5S+ 1 525.3105 0.09 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 70.0653 9917860 13 + 99.0916 28710604 40 + 101.1073 16973408 23 + 116.0704 4317038 6 + 129.1022 14541794 20 + 138.1276 6864565.5 9 + 139.1233 8563614 11 + 181.1698 715821824 999 + 182.1733 35282184 49 + 199.043 5381912.5 7 + 209.06 10665716 14 + 212.2122 5101266.5 7 + 525.3106 490915168 685 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008903.txt b/Eawag/MSBNK-Eawag-EQ10008903.txt new file mode 100644 index 00000000000..48ee12b0ef1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008903.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ10008903 +RECORD_TITLE: BI113823; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100089 +CH$NAME: BI113823 +CH$NAME: 2-{2-[[(4-methoxy-2,6-dimethylphenyl)sulphonyl]-(methyl)amino]ethoxy}-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$NAME: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H44N4O5S +CH$EXACT_MASS: 524.303241508 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]1CCC[C@H](C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C26H44N4O5S/c1-20-16-24(34-6)17-21(2)26(20)36(32,33)28(4)14-15-35-19-25(31)29(5)22-8-7-9-23(18-22)30-12-10-27(3)11-13-30/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m0/s1 +CH$LINK: PUBCHEM CID:42602622 +CH$LINK: INCHIKEY BUIJBFHGUQJYSD-XZOQPEGZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-557 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.029 min +MS$FOCUSED_ION: BASE_PEAK 525.31 +MS$FOCUSED_ION: PRECURSOR_M/Z 525.3105 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-3900000000-1706a7d61619733fab8a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.55 + 58.0651 C3H8N+ 1 58.0651 -0.98 + 70.0651 C4H8N+ 1 70.0651 -0.79 + 72.0442 C3H6NO+ 1 72.0444 -2.44 + 81.0697 C6H9+ 1 81.0699 -2.28 + 82.0652 C5H8N+ 1 82.0651 1.08 + 83.0857 C6H11+ 1 83.0855 2.08 + 84.0682 C4H8N2+ 1 84.0682 -0.11 + 86.06 C4H8NO+ 1 86.06 -0.93 + 88.0756 C4H10NO+ 1 88.0757 -1.26 + 95.0856 C7H11+ 1 95.0855 0.97 + 96.0807 C6H10N+ 1 96.0808 -0.82 + 97.0759 C5H9N2+ 1 97.076 -0.92 + 98.0839 C5H10N2+ 1 98.0838 0.66 + 99.0916 C5H11N2+ 1 99.0917 -0.49 + 101.1073 C5H13N2+ 1 101.1073 -0.67 + 110.0596 C6H8NO+ 1 110.06 -4.12 + 110.0963 C7H12N+ 1 110.0964 -0.73 + 111.0919 C6H11N2+ 2 111.0917 2.2 + 112.112 C7H14N+ 1 112.1121 -0.42 + 116.0703 C5H10NO2+ 1 116.0706 -2.51 + 124.0995 C7H12N2+ 1 124.0995 0.26 + 124.1112 H18N3O2S+ 1 124.1114 -1.82 + 129.1021 C6H13N2O+ 1 129.1022 -0.81 + 135.0803 C9H11O+ 2 135.0804 -0.89 + 138.1277 C9H16N+ 2 138.1277 -0.33 + 139.1228 C8H15N2+ 2 139.123 -1.5 + 151.0753 C9H11O2+ 2 151.0754 -0.14 + 153.0909 C9H13O2+ 2 153.091 -0.41 + 181.1698 C11H21N2+ 3 181.1699 -0.63 + 182.1729 C6H22N4O2+ 1 182.1737 -4.66 + 199.0423 C9H11O3S+ 2 199.0423 -0.46 + 209.0582 C6H13N2O4S+ 2 209.0591 -3.96 + 256.1006 C18H12N2+ 2 256.0995 4.29 + 286.1108 C11H18N4O3S+ 3 286.1094 4.87 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 56.0495 8877318 14 + 58.0651 10430152 16 + 70.0651 108841216 176 + 72.0442 4945914 8 + 81.0697 6904323.5 11 + 82.0652 4449974.5 7 + 83.0857 10127269 16 + 84.0682 3187143 5 + 86.06 4388881 7 + 88.0756 11284548 18 + 95.0856 6072253 9 + 96.0807 3810861 6 + 97.0759 6806699.5 11 + 98.0839 17451236 28 + 99.0916 159122640 258 + 101.1073 39015396 63 + 110.0596 6772871.5 10 + 110.0963 5213196 8 + 111.0919 4816503 7 + 112.112 3743240 6 + 116.0703 6453943 10 + 124.0995 7395545 11 + 124.1112 3207251.2 5 + 129.1021 46335516 75 + 135.0803 47273512 76 + 138.1277 52625040 85 + 139.1228 83482488 135 + 151.0753 18648622 30 + 153.0909 19585900 31 + 181.1698 615915072 999 + 182.1729 14037392 22 + 199.0423 31165726 50 + 209.0582 2559258.5 4 + 256.1006 12356468 20 + 286.1108 9887257 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008904.txt b/Eawag/MSBNK-Eawag-EQ10008904.txt new file mode 100644 index 00000000000..582a9256b59 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008904.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Eawag-EQ10008904 +RECORD_TITLE: BI113823; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100089 +CH$NAME: BI113823 +CH$NAME: 2-{2-[[(4-methoxy-2,6-dimethylphenyl)sulphonyl]-(methyl)amino]ethoxy}-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$NAME: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H44N4O5S +CH$EXACT_MASS: 524.303241508 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]1CCC[C@H](C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C26H44N4O5S/c1-20-16-24(34-6)17-21(2)26(20)36(32,33)28(4)14-15-35-19-25(31)29(5)22-8-7-9-23(18-22)30-12-10-27(3)11-13-30/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m0/s1 +CH$LINK: PUBCHEM CID:42602622 +CH$LINK: INCHIKEY BUIJBFHGUQJYSD-XZOQPEGZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-557 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.029 min +MS$FOCUSED_ION: BASE_PEAK 525.31 +MS$FOCUSED_ION: PRECURSOR_M/Z 525.3105 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-007a-7900000000-4338da7fe7cd66733189 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.14 + 58.065 C3H8N+ 1 58.0651 -1.37 + 67.0542 C5H7+ 1 67.0542 -0.36 + 70.0651 C4H8N+ 1 70.0651 -0.79 + 72.0445 C3H6NO+ 1 72.0444 1.26 + 79.0542 C6H7+ 1 79.0542 -0.59 + 81.0698 C6H9+ 1 81.0699 -0.4 + 82.0652 C5H8N+ 1 82.0651 0.98 + 83.0854 C6H11+ 1 83.0855 -1.78 + 84.0682 C4H8N2+ 1 84.0682 0.17 + 86.06 C4H8NO+ 1 86.06 -0.4 + 88.0756 C4H10NO+ 1 88.0757 -1 + 91.0541 C7H7+ 1 91.0542 -1.25 + 95.0853 C7H11+ 1 95.0855 -2.08 + 96.0806 C6H10N+ 1 96.0808 -1.86 + 97.0759 C5H9N2+ 1 97.076 -1.71 + 98.0838 C5H10N2+ 1 98.0838 -0.04 + 99.0916 C5H11N2+ 1 99.0917 -0.41 + 101.1073 C5H13N2+ 1 101.1073 -0.59 + 103.0542 C8H7+ 1 103.0542 -0.4 + 105.0697 C8H9+ 2 105.0699 -1.67 + 110.0598 C6H8NO+ 1 110.06 -1.77 + 110.0959 C7H12N+ 1 110.0964 -4.61 + 111.0917 C6H11N2+ 1 111.0917 0.55 + 112.0996 C6H12N2+ 1 112.0995 0.62 + 116.0705 C5H10NO2+ 1 116.0706 -1.13 + 124.0996 C7H12N2+ 2 124.0995 0.94 + 129.1021 C6H13N2O+ 1 129.1022 -1.28 + 135.0803 C9H11O+ 2 135.0804 -1 + 138.1277 C9H16N+ 2 138.1277 -0.44 + 139.1229 C8H15N2+ 2 139.123 -0.84 + 151.0752 C9H11O2+ 2 151.0754 -0.85 + 153.0909 C9H13O2+ 2 153.091 -0.51 + 166.1463 C10H18N2+ 3 166.1464 -0.73 + 181.1697 C11H21N2+ 3 181.1699 -1.14 + 182.1736 C6H22N4O2+ 2 182.1737 -0.48 + 199.043 C9H11O3S+ 1 199.0423 3.22 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 56.0495 21971460 96 + 58.065 34301176 150 + 67.0542 2711662.2 11 + 70.0651 227872080 999 + 72.0445 4305180 18 + 79.0542 11459072 50 + 81.0698 13765568 60 + 82.0652 16998212 74 + 83.0854 10618632 46 + 84.0682 7623108 33 + 86.06 11142819 48 + 88.0756 16752856 73 + 91.0541 2490010.8 10 + 95.0853 4864153 21 + 96.0806 10516685 46 + 97.0759 23910196 104 + 98.0838 38899608 170 + 99.0916 111853496 490 + 101.1073 38140324 167 + 103.0542 7523599.5 32 + 105.0697 13688679 60 + 110.0598 4592380 20 + 110.0959 3626530.2 15 + 111.0917 6328522 27 + 112.0996 4670272.5 20 + 116.0705 3694467.5 16 + 124.0996 16710721 73 + 129.1021 21704216 95 + 135.0803 132307816 580 + 138.1277 59053980 258 + 139.1229 104254504 457 + 151.0752 39155364 171 + 153.0909 27378704 120 + 166.1463 5265878.5 23 + 181.1697 146408256 641 + 182.1736 3606147.8 15 + 199.043 6884245 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008905.txt b/Eawag/MSBNK-Eawag-EQ10008905.txt new file mode 100644 index 00000000000..21d287935be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008905.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-Eawag-EQ10008905 +RECORD_TITLE: BI113823; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100089 +CH$NAME: BI113823 +CH$NAME: 2-{2-[[(4-methoxy-2,6-dimethylphenyl)sulphonyl]-(methyl)amino]ethoxy}-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$NAME: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H44N4O5S +CH$EXACT_MASS: 524.303241508 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]1CCC[C@H](C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C26H44N4O5S/c1-20-16-24(34-6)17-21(2)26(20)36(32,33)28(4)14-15-35-19-25(31)29(5)22-8-7-9-23(18-22)30-12-10-27(3)11-13-30/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m0/s1 +CH$LINK: PUBCHEM CID:42602622 +CH$LINK: INCHIKEY BUIJBFHGUQJYSD-XZOQPEGZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-557 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.029 min +MS$FOCUSED_ION: BASE_PEAK 525.31 +MS$FOCUSED_ION: PRECURSOR_M/Z 525.3105 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dr-9600000000-b04ed9361f50122ac73c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.27 + 58.0651 C3H8N+ 1 58.0651 -0.45 + 67.0542 C5H7+ 1 67.0542 -0.59 + 70.0651 C4H8N+ 1 70.0651 -0.46 + 72.0444 C3H6NO+ 1 72.0444 -0.01 + 77.0384 C6H5+ 1 77.0386 -1.69 + 79.0542 C6H7+ 1 79.0542 -0.79 + 81.0698 C6H9+ 1 81.0699 -0.96 + 82.0651 C5H8N+ 1 82.0651 -0.6 + 83.0606 C4H7N2+ 1 83.0604 3.07 + 83.0855 C6H11+ 1 83.0855 -0.68 + 84.0681 C4H8N2+ 1 84.0682 -0.83 + 84.0809 C5H10N+ 1 84.0808 1.59 + 86.0599 C4H8NO+ 1 86.06 -1.37 + 88.0755 C4H10NO+ 1 88.0757 -1.6 + 91.0542 C7H7+ 1 91.0542 -0.5 + 92.0622 C7H8+ 1 92.0621 1.36 + 94.0652 C6H8N+ 1 94.0651 0.51 + 95.0491 C6H7O+ 1 95.0491 0.02 + 95.0855 C7H11+ 1 95.0855 0.17 + 96.0807 C6H10N+ 1 96.0808 -0.51 + 97.076 C5H9N2+ 1 97.076 0.18 + 98.0839 C5H10N2+ 1 98.0838 0.5 + 99.0916 C5H11N2+ 1 99.0917 -1.26 + 101.1073 C5H13N2+ 1 101.1073 -0.14 + 103.0539 C8H7+ 2 103.0542 -2.69 + 105.0698 C8H9+ 1 105.0699 -0.51 + 110.0597 C6H8NO+ 1 110.06 -3.36 + 110.0965 C7H12N+ 1 110.0964 1.07 + 111.0913 C6H11N2+ 1 111.0917 -3.5 + 112.0995 C6H12N2+ 1 112.0995 0.35 + 116.0707 C5H10NO2+ 1 116.0706 1.24 + 120.0569 C8H8O+ 2 120.057 -0.45 + 123.0802 C8H11O+ 2 123.0804 -1.58 + 124.0996 C7H12N2+ 2 124.0995 1.19 + 124.1111 H18N3O2S+ 1 124.1114 -2.81 + 129.1019 C6H13N2O+ 1 129.1022 -2.94 + 135.0804 C9H11O+ 2 135.0804 -0.66 + 138.1277 C9H16N+ 2 138.1277 -0.33 + 139.1229 C8H15N2+ 2 139.123 -0.84 + 151.0754 C9H11O2+ 2 151.0754 0.57 + 153.0909 C9H13O2+ 2 153.091 -0.91 + 166.1462 C10H18N2+ 2 166.1464 -1.28 + 181.1698 C11H21N2+ 3 181.1699 -0.46 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 56.0495 23177000 92 + 58.0651 57962240 232 + 67.0542 6000217.5 24 + 70.0651 249495424 999 + 72.0444 4636701.5 18 + 77.0384 4944089.5 19 + 79.0542 35480600 142 + 81.0698 22521690 90 + 82.0651 26072506 104 + 83.0606 3033790.5 12 + 83.0855 6032555.5 24 + 84.0681 6995597 28 + 84.0809 7418441.5 29 + 86.0599 12279537 49 + 88.0755 14364051 57 + 91.0542 14929248 59 + 92.0622 2568776 10 + 94.0652 2873695.5 11 + 95.0491 4017026.8 16 + 95.0855 4622299 18 + 96.0807 17116754 68 + 97.076 33971448 136 + 98.0839 44549944 178 + 99.0916 41604792 166 + 101.1073 29368624 117 + 103.0539 27640006 110 + 105.0698 36906812 147 + 110.0597 3124967.8 12 + 110.0965 4969301.5 19 + 111.0913 4879800 19 + 112.0995 8815480 35 + 116.0707 2582682.8 10 + 120.0569 6708572.5 26 + 123.0802 8262271.5 33 + 124.0996 23669600 94 + 124.1111 3607352.5 14 + 129.1019 9806751 39 + 135.0804 155434176 622 + 138.1277 31895364 127 + 139.1229 58766848 235 + 151.0754 34480484 138 + 153.0909 8482542 33 + 166.1462 3850669 15 + 181.1698 21016060 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008906.txt b/Eawag/MSBNK-Eawag-EQ10008906.txt new file mode 100644 index 00000000000..1685b41a2aa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008906.txt @@ -0,0 +1,127 @@ +ACCESSION: MSBNK-Eawag-EQ10008906 +RECORD_TITLE: BI113823; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100089 +CH$NAME: BI113823 +CH$NAME: 2-{2-[[(4-methoxy-2,6-dimethylphenyl)sulphonyl]-(methyl)amino]ethoxy}-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$NAME: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H44N4O5S +CH$EXACT_MASS: 524.303241508 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]1CCC[C@H](C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C26H44N4O5S/c1-20-16-24(34-6)17-21(2)26(20)36(32,33)28(4)14-15-35-19-25(31)29(5)22-8-7-9-23(18-22)30-12-10-27(3)11-13-30/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m0/s1 +CH$LINK: PUBCHEM CID:42602622 +CH$LINK: INCHIKEY BUIJBFHGUQJYSD-XZOQPEGZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-557 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.029 min +MS$FOCUSED_ION: BASE_PEAK 525.31 +MS$FOCUSED_ION: PRECURSOR_M/Z 525.3105 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05fr-9400000000-4fdaad90e21226818db1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.29 + 58.0651 C3H8N+ 1 58.0651 -0.78 + 65.0385 C5H5+ 1 65.0386 -1.79 + 67.0541 C5H7+ 1 67.0542 -1.27 + 68.0495 C4H6N+ 1 68.0495 0.86 + 70.0651 C4H8N+ 1 70.0651 -0.9 + 72.081 C4H10N+ 1 72.0808 3.69 + 77.0387 C6H5+ 1 77.0386 1.18 + 79.0542 C6H7+ 1 79.0542 -0.79 + 81.0698 C6H9+ 1 81.0699 -0.49 + 82.0651 C5H8N+ 1 82.0651 -0.5 + 83.0604 C4H7N2+ 1 83.0604 0.68 + 83.0857 C6H11+ 1 83.0855 2.63 + 84.0685 C4H8N2+ 1 84.0682 2.98 + 84.0806 C5H10N+ 1 84.0808 -1.59 + 86.06 C4H8NO+ 1 86.06 -0.66 + 88.0756 C4H10NO+ 1 88.0757 -0.65 + 91.0541 C7H7+ 1 91.0542 -1.09 + 92.0621 C7H8+ 1 92.0621 0.95 + 93.0696 C7H9+ 1 93.0699 -2.57 + 94.0653 C6H8N+ 1 94.0651 1.4 + 95.049 C6H7O+ 1 95.0491 -1.75 + 95.0858 C7H11+ 1 95.0855 2.65 + 96.0807 C6H10N+ 1 96.0808 -0.58 + 97.076 C5H9N2+ 1 97.076 -0.61 + 98.084 C5H10N2+ 1 98.0838 1.05 + 99.0919 C5H11N2+ 1 99.0917 2.28 + 101.1074 C5H13N2+ 1 101.1073 0.47 + 103.0542 C8H7+ 1 103.0542 -0.25 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 105.0698 C8H9+ 1 105.0699 -1.09 + 108.0811 C7H10N+ 2 108.0808 2.54 + 111.0917 C6H11N2+ 1 111.0917 0.07 + 112.0994 C6H12N2+ 1 112.0995 -0.53 + 119.049 C8H7O+ 2 119.0491 -1.18 + 120.0571 C8H8O+ 1 120.057 0.94 + 123.0808 C8H11O+ 1 123.0804 3.25 + 124.0994 C7H12N2+ 1 124.0995 -0.97 + 129.1018 C6H13N2O+ 1 129.1022 -3.76 + 135.0804 C9H11O+ 2 135.0804 -0.55 + 138.128 C9H16N+ 2 138.1277 2.21 + 139.1224 C8H15N2+ 2 139.123 -4.13 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 56.0494 17773432 92 + 58.0651 50297656 262 + 65.0385 4519299 23 + 67.0541 10333829 53 + 68.0495 6885327 35 + 70.0651 191779248 999 + 72.081 2795559.8 14 + 77.0387 13630655 71 + 79.0542 59605664 310 + 81.0698 19129816 99 + 82.0651 25233322 131 + 83.0604 5148532 26 + 83.0857 2300443.2 11 + 84.0685 3787489.5 19 + 84.0806 3707338.2 19 + 86.06 8885999 46 + 88.0756 6232341 32 + 91.0541 37804232 196 + 92.0621 9875464 51 + 93.0696 3118224.2 16 + 94.0653 5253188.5 27 + 95.049 10154996 52 + 95.0858 4465744.5 23 + 96.0807 14834379 77 + 97.076 27058624 140 + 98.084 29816040 155 + 99.0919 10072856 52 + 101.1074 13100777 68 + 103.0542 47416656 246 + 105.0448 4894157.5 25 + 105.0698 45700696 238 + 108.0811 3086832.2 16 + 111.0917 3883872.2 20 + 112.0994 7071439 36 + 119.049 2682719.8 13 + 120.0571 13327110 69 + 123.0808 12351903 64 + 124.0994 13310750 69 + 129.1018 2742536 14 + 135.0804 74238312 386 + 138.128 8799069 45 + 139.1224 16579642 86 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008907.txt b/Eawag/MSBNK-Eawag-EQ10008907.txt new file mode 100644 index 00000000000..4e92950da29 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008907.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ10008907 +RECORD_TITLE: BI113823; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100089 +CH$NAME: BI113823 +CH$NAME: 2-{2-[[(4-methoxy-2,6-dimethylphenyl)sulphonyl]-(methyl)amino]ethoxy}-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$NAME: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H44N4O5S +CH$EXACT_MASS: 524.303241508 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]1CCC[C@H](C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C26H44N4O5S/c1-20-16-24(34-6)17-21(2)26(20)36(32,33)28(4)14-15-35-19-25(31)29(5)22-8-7-9-23(18-22)30-12-10-27(3)11-13-30/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m0/s1 +CH$LINK: PUBCHEM CID:42602622 +CH$LINK: INCHIKEY BUIJBFHGUQJYSD-XZOQPEGZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-557 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.029 min +MS$FOCUSED_ION: BASE_PEAK 525.31 +MS$FOCUSED_ION: PRECURSOR_M/Z 525.3105 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0096-9100000000-3fe713873e5fcf36439b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.35 + 58.0651 C3H8N+ 1 58.0651 -0.32 + 65.0386 C5H5+ 1 65.0386 0.2 + 67.0416 C4H5N+ 1 67.0417 -0.09 + 67.0541 C5H7+ 1 67.0542 -1.39 + 68.0495 C4H6N+ 1 68.0495 0.3 + 70.0651 C4H8N+ 1 70.0651 -0.46 + 77.0386 C6H5+ 1 77.0386 -0.11 + 79.0542 C6H7+ 1 79.0542 -0.5 + 81.0699 C6H9+ 1 81.0699 0.07 + 82.0651 C5H8N+ 1 82.0651 -0.6 + 83.0605 C4H7N2+ 1 83.0604 1.41 + 84.0809 C5H10N+ 1 84.0808 1.49 + 91.0542 C7H7+ 1 91.0542 -0.25 + 92.0623 C7H8+ 1 92.0621 2.93 + 93.0698 C7H9+ 1 93.0699 -0.52 + 94.0651 C6H8N+ 1 94.0651 -0.14 + 95.0492 C6H7O+ 1 95.0491 0.1 + 96.0809 C6H10N+ 1 96.0808 0.92 + 97.0759 C5H9N2+ 1 97.076 -1.32 + 98.0839 C5H10N2+ 1 98.0838 0.89 + 101.1073 C5H13N2+ 1 101.1073 0.24 + 103.0541 C8H7+ 1 103.0542 -0.92 + 105.0449 C6H5N2+ 2 105.0447 1.58 + 105.0699 C8H9+ 1 105.0699 0.58 + 108.0569 C7H8O+ 1 108.057 -0.16 + 111.0915 C6H11N2+ 1 111.0917 -1.65 + 112.0994 C6H12N2+ 1 112.0995 -1.08 + 119.0492 C8H7O+ 1 119.0491 0.36 + 120.0571 C8H8O+ 1 120.057 1.26 + 123.0806 C8H11O+ 1 123.0804 1.33 + 135.0806 C9H11O+ 1 135.0804 1.15 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 56.0494 14422073 124 + 58.0651 49975724 430 + 65.0386 15648746 134 + 67.0416 4231408 36 + 67.0541 12723294 109 + 68.0495 11688233 100 + 70.0651 92863224 799 + 77.0386 44174856 380 + 79.0542 68905336 593 + 81.0699 13776083 118 + 82.0651 22722598 195 + 83.0605 9464337 81 + 84.0809 3075350.8 26 + 91.0542 116047808 999 + 92.0623 17901468 154 + 93.0698 2524482.5 21 + 94.0651 5983821.5 51 + 95.0492 33671792 289 + 96.0809 4802533 41 + 97.0759 17439396 150 + 98.0839 12072642 103 + 101.1073 3358700.5 28 + 103.0541 41159732 354 + 105.0449 12889046 110 + 105.0699 11937496 102 + 108.0569 6200183 53 + 111.0915 2934141.2 25 + 112.0994 1861415.1 16 + 119.0492 6202890.5 53 + 120.0571 7150441.5 61 + 123.0806 6408215.5 55 + 135.0806 9734257 83 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008908.txt b/Eawag/MSBNK-Eawag-EQ10008908.txt new file mode 100644 index 00000000000..a20c9dd2426 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008908.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ10008908 +RECORD_TITLE: BI113823; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100089 +CH$NAME: BI113823 +CH$NAME: 2-{2-[[(4-methoxy-2,6-dimethylphenyl)sulphonyl]-(methyl)amino]ethoxy}-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$NAME: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H44N4O5S +CH$EXACT_MASS: 524.303241508 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]1CCC[C@H](C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C26H44N4O5S/c1-20-16-24(34-6)17-21(2)26(20)36(32,33)28(4)14-15-35-19-25(31)29(5)22-8-7-9-23(18-22)30-12-10-27(3)11-13-30/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m0/s1 +CH$LINK: PUBCHEM CID:42602622 +CH$LINK: INCHIKEY BUIJBFHGUQJYSD-XZOQPEGZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-557 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.029 min +MS$FOCUSED_ION: BASE_PEAK 525.31 +MS$FOCUSED_ION: PRECURSOR_M/Z 525.3105 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002f-9000000000-0a765193f589b328b648 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.67 + 58.0651 C3H8N+ 1 58.0651 -0.78 + 65.0386 C5H5+ 1 65.0386 -0.15 + 67.0542 C5H7+ 1 67.0542 -0.25 + 68.0495 C4H6N+ 1 68.0495 0.64 + 70.0651 C4H8N+ 1 70.0651 -0.46 + 77.0385 C6H5+ 1 77.0386 -0.51 + 78.0464 C6H6+ 1 78.0464 -0.16 + 79.0541 C6H7+ 1 79.0542 -0.98 + 80.0497 C5H6N+ 1 80.0495 2.92 + 81.0698 C6H9+ 1 81.0699 -1.25 + 82.0651 C5H8N+ 1 82.0651 -0.88 + 83.0603 C4H7N2+ 1 83.0604 -1.16 + 91.0542 C7H7+ 1 91.0542 -0.5 + 92.0623 C7H8+ 1 92.0621 2.35 + 94.0413 C6H6O+ 1 94.0413 -0.49 + 94.0651 C6H8N+ 1 94.0651 -0.79 + 95.0491 C6H7O+ 1 95.0491 -0.63 + 97.0759 C5H9N2+ 1 97.076 -1.32 + 98.0839 C5H10N2+ 1 98.0838 0.11 + 102.0463 C8H6+ 1 102.0464 -0.57 + 103.0542 C8H7+ 1 103.0542 -0.25 + 105.0446 C6H5N2+ 1 105.0447 -1.54 + 108.0568 C7H8O+ 1 108.057 -1.92 + 119.0494 C8H7O+ 1 119.0491 2.54 + 227.263 C12H37NS+ 1 227.2641 -4.74 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 56.0494 13566764 81 + 58.0651 28081542 167 + 65.0386 33114786 197 + 67.0542 5664421.5 33 + 68.0495 9055329 54 + 70.0651 35991872 214 + 77.0385 54712732 326 + 78.0464 6615476 39 + 79.0541 41857200 249 + 80.0497 2481976 14 + 81.0698 4377813 26 + 82.0651 13470635 80 + 83.0603 7787820.5 46 + 91.0542 167282112 999 + 92.0623 5659176 33 + 94.0413 2239657.5 13 + 94.0651 3764165.2 22 + 95.0491 39642868 236 + 97.0759 6995160.5 41 + 98.0839 2568342.8 15 + 102.0463 3565252.5 21 + 103.0542 17083790 102 + 105.0446 13930487 83 + 108.0568 2330012.5 13 + 119.0494 2261488.5 13 + 227.263 14720637 87 +// diff --git a/Eawag/MSBNK-Eawag-EQ10008909.txt b/Eawag/MSBNK-Eawag-EQ10008909.txt new file mode 100644 index 00000000000..a7e9d3c14f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10008909.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ10008909 +RECORD_TITLE: BI113823; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100089 +CH$NAME: BI113823 +CH$NAME: 2-{2-[[(4-methoxy-2,6-dimethylphenyl)sulphonyl]-(methyl)amino]ethoxy}-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$NAME: 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(1S,3R)-3-(4-methylpiperazin-1-yl)cyclohexyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H44N4O5S +CH$EXACT_MASS: 524.303241508 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]1CCC[C@H](C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C26H44N4O5S/c1-20-16-24(34-6)17-21(2)26(20)36(32,33)28(4)14-15-35-19-25(31)29(5)22-8-7-9-23(18-22)30-12-10-27(3)11-13-30/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m0/s1 +CH$LINK: PUBCHEM CID:42602622 +CH$LINK: INCHIKEY BUIJBFHGUQJYSD-XZOQPEGZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-557 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.029 min +MS$FOCUSED_ION: BASE_PEAK 525.31 +MS$FOCUSED_ION: PRECURSOR_M/Z 525.3105 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-e4602a38b1231b31f12b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.62 + 58.0651 C3H8N+ 1 58.0651 0.01 + 65.0386 C5H5+ 1 65.0386 -0.38 + 67.0417 C4H5N+ 1 67.0417 0.47 + 67.0541 C5H7+ 1 67.0542 -2.18 + 68.0494 C4H6N+ 1 68.0495 -1.38 + 70.0651 C4H8N+ 1 70.0651 -0.03 + 77.0385 C6H5+ 1 77.0386 -0.61 + 78.0465 C6H6+ 1 78.0464 1.01 + 79.0542 C6H7+ 1 79.0542 -0.59 + 80.0495 C5H6N+ 1 80.0495 0.64 + 82.0652 C5H8N+ 1 82.0651 1.08 + 83.0602 C4H7N2+ 1 83.0604 -1.71 + 91.0542 C7H7+ 1 91.0542 -0.33 + 94.041 C6H6O+ 1 94.0413 -3.33 + 95.0492 C6H7O+ 1 95.0491 0.1 + 97.0761 C5H9N2+ 1 97.076 0.73 + 103.0543 C8H7+ 1 103.0542 0.56 + 105.0448 C6H5N2+ 1 105.0447 0.64 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 56.0495 8628902 46 + 58.0651 14420690 78 + 65.0386 62739560 339 + 67.0417 5278454 28 + 67.0541 3082843 16 + 68.0494 8303416.5 44 + 70.0651 12301740 66 + 77.0385 43138364 233 + 78.0465 4877740 26 + 79.0542 23920620 129 + 80.0495 2983582.2 16 + 82.0652 6251674.5 33 + 83.0602 7285117 39 + 91.0542 184505232 999 + 94.041 2005583.2 10 + 95.0492 39779220 215 + 97.0761 2582810.8 13 + 103.0543 2562309.2 13 + 105.0448 12395621 67 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009001.txt b/Eawag/MSBNK-Eawag-EQ10009001.txt new file mode 100644 index 00000000000..0f63ddaf74a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009001.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10009001 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.949 min +MS$FOCUSED_ION: BASE_PEAK 454.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0000900000-a2c8a5c5d5ee5a91c157 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.112 C6H14N+ 1 100.1121 -0.57 + 131.0604 C8H7N2+ 2 131.0604 -0.16 + 180.0121 C8H6NO2S+ 1 180.0114 4.26 + 337.1346 C23H17N2O+ 2 337.1335 3.13 + 454.1908 C23H28N5O3S+ 1 454.1907 0.15 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 100.112 4398947.5 15 + 131.0604 1218670.9 4 + 180.0121 1539684.9 5 + 337.1346 2629020 9 + 454.1908 290208032 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009002.txt b/Eawag/MSBNK-Eawag-EQ10009002.txt new file mode 100644 index 00000000000..e4b28e110a0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009002.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10009002 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.949 min +MS$FOCUSED_ION: BASE_PEAK 454.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f89-0900200000-5afd6a340472b627ea99 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0494 C6H6N+ 1 92.0495 -0.35 + 98.0962 C6H12N+ 1 98.0964 -1.94 + 100.112 C6H14N+ 1 100.1121 -0.57 + 105.0447 C6H5N2+ 1 105.0447 -0.31 + 116.0494 C8H6N+ 1 116.0495 -0.24 + 126.0911 C7H12NO+ 1 126.0913 -1.73 + 131.0603 C8H7N2+ 2 131.0604 -0.62 + 132.0445 C8H6NO+ 1 132.0444 0.47 + 134.06 C8H8NO+ 2 134.06 -0.65 + 144.0555 C8H6N3+ 2 144.0556 -0.75 + 146.0711 C8H8N3+ 2 146.0713 -0.91 + 148.0863 C8H10N3+ 2 148.0869 -4.06 + 164.0164 C8H6NOS+ 1 164.0165 -0.65 + 180.0113 C8H6NO2S+ 1 180.0114 -0.49 + 181.0137 C9HN4O+ 1 181.0145 -4.27 + 275.1868 C15H23N4O+ 2 275.1866 0.65 + 327.0918 C18H17NO3S+ 2 327.0924 -1.74 + 337.1334 C23H17N2O+ 3 337.1335 -0.31 + 454.1908 C23H28N5O3S+ 1 454.1907 0.22 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 92.0494 456152.6 5 + 98.0962 1446434.8 17 + 100.112 37920496 471 + 105.0447 597236.5 7 + 116.0494 4319953.5 53 + 126.0911 3424047.5 42 + 131.0603 22816772 283 + 132.0445 8205259 102 + 134.06 11370649 141 + 144.0555 10236049 127 + 146.0711 2537324.2 31 + 148.0863 2083909.2 25 + 164.0164 3600326.2 44 + 180.0113 80342960 999 + 181.0137 1452696.5 18 + 275.1868 11494676 142 + 327.0918 2153686 26 + 337.1334 7937226.5 98 + 454.1908 53245688 662 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009003.txt b/Eawag/MSBNK-Eawag-EQ10009003.txt new file mode 100644 index 00000000000..acffaf84c70 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009003.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10009003 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.949 min +MS$FOCUSED_ION: BASE_PEAK 454.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-ccd26c50890307cbbca5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -1.22 + 56.0494 C3H6N+ 1 56.0495 -1.42 + 65.0384 C5H5+ 1 65.0386 -3.2 + 83.0853 C6H11+ 1 83.0855 -3.25 + 92.0495 C6H6N+ 1 92.0495 0.4 + 98.0962 C6H12N+ 1 98.0964 -1.94 + 100.112 C6H14N+ 1 100.1121 -0.42 + 105.0446 C6H5N2+ 1 105.0447 -0.89 + 106.065 C7H8N+ 1 106.0651 -1.18 + 116.0494 C8H6N+ 1 116.0495 -0.24 + 117.0536 C3H7N3O2+ 1 117.0533 2.59 + 120.0449 C7H6NO+ 1 120.0444 3.89 + 126.0914 C7H12NO+ 1 126.0913 0.63 + 131.0603 C8H7N2+ 2 131.0604 -0.62 + 132.0443 C8H6NO+ 2 132.0444 -0.34 + 134.06 C8H8NO+ 2 134.06 -0.31 + 135.0638 C3H9N3O3+ 1 135.0638 -0.12 + 144.0556 C8H6N3+ 2 144.0556 -0.43 + 146.071 C8H8N3+ 2 146.0713 -1.85 + 148.0873 C8H10N3+ 2 148.0869 2.84 + 164.0162 C8H6NOS+ 1 164.0165 -1.68 + 180.0113 C8H6NO2S+ 1 180.0114 -0.41 + 181.0147 C9HN4O+ 1 181.0145 0.95 + 210.033 C8H8N3O2S+ 2 210.0332 -0.88 + 275.1865 C15H23N4O+ 1 275.1866 -0.34 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 55.0542 1367266.2 20 + 56.0494 907488.9 13 + 65.0384 809432.8 12 + 83.0853 1118922.9 17 + 92.0495 4125211.8 63 + 98.0962 2728030.8 41 + 100.112 42256644 647 + 105.0446 1610071.6 24 + 106.065 1990907.1 30 + 116.0494 21554592 330 + 117.0536 798392.4 12 + 120.0449 743008.4 11 + 126.0914 3557166.8 54 + 131.0603 27195384 416 + 132.0443 25693694 393 + 134.06 63219640 967 + 135.0638 2150630.2 32 + 144.0556 65244600 999 + 146.071 3866904.8 59 + 148.0873 4317649 66 + 164.0162 2886761.8 44 + 180.0113 54244692 830 + 181.0147 1423724.2 21 + 210.033 711473.4 10 + 275.1865 6997669.5 107 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009004.txt b/Eawag/MSBNK-Eawag-EQ10009004.txt new file mode 100644 index 00000000000..7867d35c183 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009004.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10009004 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.949 min +MS$FOCUSED_ION: BASE_PEAK 454.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001l-0900000000-e9a4959031004e3b413c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.58 + 56.0495 C3H6N+ 1 56.0495 1.23 + 65.0387 C5H5+ 1 65.0386 1.26 + 83.0855 C6H11+ 1 83.0855 -0.49 + 89.0385 C7H5+ 1 89.0386 -1.02 + 92.0494 C6H6N+ 1 92.0495 -0.43 + 98.0963 C6H12N+ 1 98.0964 -1.47 + 100.112 C6H14N+ 1 100.1121 -0.8 + 101.1156 CH15N3O2+ 1 101.1159 -3.09 + 104.0495 C7H6N+ 1 104.0495 0.16 + 105.0446 C6H5N2+ 1 105.0447 -1.61 + 106.0649 C7H8N+ 1 106.0651 -2.26 + 116.0494 C8H6N+ 2 116.0495 -0.7 + 117.0531 C3H7N3O2+ 1 117.0533 -1.19 + 120.0444 C7H6NO+ 1 120.0444 -0.18 + 126.0912 C7H12NO+ 1 126.0913 -1.49 + 131.0603 C8H7N2+ 2 131.0604 -0.62 + 132.0443 C8H6NO+ 2 132.0444 -0.8 + 133.0513 H11N3O3S+ 2 133.0516 -1.85 + 134.06 C8H8NO+ 2 134.06 -0.65 + 135.0636 C3H9N3O3+ 1 135.0638 -1.81 + 144.0555 C8H6N3+ 2 144.0556 -0.85 + 146.0712 C8H8N3+ 3 146.0713 -0.18 + 148.0869 C8H10N3+ 3 148.0869 -0.04 + 164.0166 C8H6NOS+ 1 164.0165 0.84 + 180.011 C8H6NO2S+ 1 180.0114 -1.93 + 275.1873 C15H23N4O+ 2 275.1866 2.43 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 55.0543 2825110 29 + 56.0495 1099359.5 11 + 65.0387 1453315.2 15 + 83.0855 1088653 11 + 89.0385 2084144.5 21 + 92.0494 5736645.5 59 + 98.0963 1826192.6 19 + 100.112 34084800 356 + 101.1156 571292.7 5 + 104.0495 1954138 20 + 105.0446 2733962.5 28 + 106.0649 2533476.2 26 + 116.0494 42857548 448 + 117.0531 1185862.9 12 + 120.0444 1785055.6 18 + 126.0912 1459487.6 15 + 131.0603 24642168 257 + 132.0443 20880034 218 + 133.0513 1280252 13 + 134.06 95557896 999 + 135.0636 2697478.2 28 + 144.0555 87834120 918 + 146.0712 2289720.2 23 + 148.0869 4007279.5 41 + 164.0166 2125363.8 22 + 180.011 6522315 68 + 275.1873 525959.5 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009005.txt b/Eawag/MSBNK-Eawag-EQ10009005.txt new file mode 100644 index 00000000000..d333232bc90 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009005.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10009005 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.949 min +MS$FOCUSED_ION: BASE_PEAK 454.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lu-0900000000-b7bf0bd1e299d077e868 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -1.08 + 56.0494 C3H6N+ 1 56.0495 -1.49 + 65.0385 C5H5+ 1 65.0386 -1.2 + 83.0852 C6H11+ 1 83.0855 -4.07 + 89.0385 C7H5+ 1 89.0386 -0.42 + 92.0495 C6H6N+ 1 92.0495 0.73 + 98.0965 C6H12N+ 1 98.0964 0.32 + 100.112 C6H14N+ 1 100.1121 -0.42 + 104.0494 C7H6N+ 1 104.0495 -1.01 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 106.065 C7H8N+ 1 106.0651 -1.54 + 116.0494 C8H6N+ 1 116.0495 -0.38 + 117.0531 C3H7N3O2+ 1 117.0533 -1.58 + 120.0444 C7H6NO+ 1 120.0444 0.08 + 131.0603 C8H7N2+ 2 131.0604 -0.74 + 132.0443 C8H6NO+ 2 132.0444 -0.34 + 133.0516 H11N3O3S+ 2 133.0516 -0.01 + 134.06 C8H8NO+ 2 134.06 -0.43 + 135.0633 C3H9N3O3+ 1 135.0638 -4.18 + 136.0211 C7H6NS+ 1 136.0215 -3.5 + 144.0555 C8H6N3+ 2 144.0556 -0.75 + 146.0712 C8H8N3+ 2 146.0713 -0.5 + 148.0875 C8H10N3+ 2 148.0869 3.77 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 55.0542 3420217 40 + 56.0494 2056417.2 24 + 65.0385 1923388.4 22 + 83.0852 636746 7 + 89.0385 10897250 129 + 92.0495 5614226.5 66 + 98.0965 1535316.8 18 + 100.112 25258356 300 + 104.0494 6219484.5 73 + 105.0448 4782152 56 + 106.065 2845962.5 33 + 116.0494 58480492 694 + 117.0531 1343373.1 15 + 120.0444 1797359.2 21 + 131.0603 18208086 216 + 132.0443 13468246 159 + 133.0516 926497.1 11 + 134.06 84106104 999 + 135.0633 1736353.4 20 + 136.0211 938207.2 11 + 144.0555 80040936 950 + 146.0712 1220546.1 14 + 148.0875 1804805.6 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009006.txt b/Eawag/MSBNK-Eawag-EQ10009006.txt new file mode 100644 index 00000000000..aabd6bd63b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009006.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10009006 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.949 min +MS$FOCUSED_ION: BASE_PEAK 454.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lu-1900000000-970f4d9e3ec75ecdff85 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.25 + 56.0494 C3H6N+ 1 56.0495 -1.29 + 63.0232 C5H3+ 1 63.0229 4.91 + 65.0385 C5H5+ 1 65.0386 -0.5 + 78.0338 C5H4N+ 1 78.0338 -0.02 + 89.0386 C7H5+ 1 89.0386 -0.16 + 90.0341 C6H4N+ 2 90.0338 3.05 + 92.0495 C6H6N+ 1 92.0495 -0.1 + 96.0444 C5H6NO+ 1 96.0444 0.3 + 98.0962 C6H12N+ 1 98.0964 -1.94 + 100.1121 C6H14N+ 1 100.1121 -0.03 + 104.0495 C7H6N+ 1 104.0495 0.16 + 105.0447 C6H5N2+ 1 105.0447 0.2 + 106.065 C7H8N+ 1 106.0651 -1.61 + 116.0495 C8H6N+ 1 116.0495 -0.18 + 117.0528 C3H7N3O2+ 1 117.0533 -4.45 + 120.0447 C7H6NO+ 1 120.0444 2.24 + 131.0602 C8H7N2+ 2 131.0604 -0.97 + 132.0444 C8H6NO+ 2 132.0444 -0.1 + 133.0517 H11N3O3S+ 2 133.0516 1.36 + 134.06 C8H8NO+ 2 134.06 -0.2 + 135.0635 C3H9N3O3+ 1 135.0638 -2.71 + 136.0219 C7H6NS+ 1 136.0215 2.89 + 144.0556 C8H6N3+ 2 144.0556 -0.22 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 55.0542 3697455.2 53 + 56.0494 1835604 26 + 63.0232 869214.5 12 + 65.0385 1413003.2 20 + 78.0338 651902.9 9 + 89.0386 33105712 480 + 90.0341 815161.6 11 + 92.0495 4389827.5 63 + 96.0444 547573.7 7 + 98.0962 829471.9 12 + 100.1121 15619500 226 + 104.0495 11769954 170 + 105.0447 5561525.5 80 + 106.065 1772144 25 + 116.0495 68884224 999 + 117.0528 2090020.4 30 + 120.0447 1578870.9 22 + 131.0602 10702753 155 + 132.0444 7301303.5 105 + 133.0517 1082835.5 15 + 134.06 65860492 955 + 135.0635 2334783 33 + 136.0219 767398.1 11 + 144.0556 59727776 866 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009007.txt b/Eawag/MSBNK-Eawag-EQ10009007.txt new file mode 100644 index 00000000000..f29ad14edb6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009007.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10009007 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.949 min +MS$FOCUSED_ION: BASE_PEAK 454.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9600000000-daaf32c936d587835283 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.05 + 55.054 C4H7+ 1 55.0542 -3.44 + 56.0494 C3H6N+ 1 56.0495 -0.67 + 62.0151 C5H2+ 1 62.0151 0.68 + 63.0229 C5H3+ 1 63.0229 -0.84 + 65.0386 C5H5+ 1 65.0386 -0.03 + 77.0385 C6H5+ 1 77.0386 -1.2 + 78.0339 C5H4N+ 1 78.0338 0.76 + 89.0385 C7H5+ 1 89.0386 -0.42 + 90.0338 C6H4N+ 1 90.0338 0 + 92.0496 C6H6N+ 1 92.0495 0.98 + 95.0492 C6H7O+ 1 95.0491 0.42 + 96.0443 C5H6NO+ 1 96.0444 -1.29 + 100.1122 C6H14N+ 1 100.1121 1.26 + 104.0494 C7H6N+ 1 104.0495 -0.65 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 106.0651 C7H8N+ 1 106.0651 -0.31 + 115.0416 C8H5N+ 2 115.0417 -0.72 + 116.0494 C8H6N+ 1 116.0495 -0.24 + 131.0601 C8H7N2+ 2 131.0604 -2.14 + 132.0445 C8H6NO+ 1 132.0444 0.59 + 134.06 C8H8NO+ 2 134.06 -0.08 + 144.0555 C8H6N3+ 2 144.0556 -0.64 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 51.0229 398240.2 3 + 55.054 2521626 22 + 56.0494 1236715.8 11 + 62.0151 466881.6 4 + 63.0229 10893521 99 + 65.0386 2635652 24 + 77.0385 2318502.8 21 + 78.0339 2084974 19 + 89.0385 109572056 999 + 90.0338 3999357.2 36 + 92.0496 1332429.6 12 + 95.0492 1387794.4 12 + 96.0443 2122724 19 + 100.1122 3824261 34 + 104.0494 11713521 106 + 105.0448 3404884 31 + 106.0651 401073.7 3 + 115.0416 621672.5 5 + 116.0494 43933412 400 + 131.0601 2171359.8 19 + 132.0445 1201541.4 10 + 134.06 18750416 170 + 144.0555 16700682 152 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009008.txt b/Eawag/MSBNK-Eawag-EQ10009008.txt new file mode 100644 index 00000000000..2cd41d11d7c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009008.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10009008 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.949 min +MS$FOCUSED_ION: BASE_PEAK 454.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-9100000000-bd39e5cfb8ed92ad0a1a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.52 + 51.0228 C4H3+ 1 51.0229 -1.59 + 53.0386 C4H5+ 1 53.0386 -0.03 + 55.0542 C4H7+ 1 55.0542 -0.66 + 56.0494 C3H6N+ 1 56.0495 -1.56 + 62.0151 C5H2+ 1 62.0151 -0.67 + 63.0229 C5H3+ 1 63.0229 -0.47 + 64.0181 C4H2N+ 1 64.0182 -1.6 + 65.0385 C5H5+ 1 65.0386 -1.56 + 76.0179 C5H2N+ 1 76.0182 -3.44 + 77.0385 C6H5+ 1 77.0386 -1.2 + 78.0338 C5H4N+ 1 78.0338 -0.42 + 88.0184 C6H2N+ 1 88.0182 2 + 89.0385 C7H5+ 1 89.0386 -0.5 + 90.0338 C6H4N+ 1 90.0338 -0.17 + 95.0492 C6H7O+ 1 95.0491 0.18 + 96.0444 C5H6NO+ 1 96.0444 -0.42 + 100.1119 C6H14N+ 1 100.1121 -2.24 + 104.0495 C7H6N+ 1 104.0495 0.16 + 105.0447 C6H5N2+ 1 105.0447 -0.67 + 115.0417 C8H5N+ 1 115.0417 0.07 + 116.0494 C8H6N+ 2 116.0495 -0.77 + 134.06 C8H8NO+ 2 134.06 -0.43 + 144.0557 C8H6N3+ 2 144.0556 0.84 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 50.0151 589730.9 4 + 51.0228 2883295.8 21 + 53.0386 962232.1 7 + 55.0542 1642126.5 12 + 56.0494 968230 7 + 62.0151 2508448.2 19 + 63.0229 54319092 413 + 64.0181 1347290.1 10 + 65.0385 4109641.5 31 + 76.0179 352574 2 + 77.0385 3791660.8 28 + 78.0338 4526927.5 34 + 88.0184 750183.1 5 + 89.0385 131124184 999 + 90.0338 6796395.5 51 + 95.0492 2272665.8 17 + 96.0444 3335314.5 25 + 100.1119 726922.2 5 + 104.0495 6503780 49 + 105.0447 2639821.8 20 + 115.0417 1554740 11 + 116.0494 15808732 120 + 134.06 4260257.5 32 + 144.0557 3009417.2 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009009.txt b/Eawag/MSBNK-Eawag-EQ10009009.txt new file mode 100644 index 00000000000..9c948c44759 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009009.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10009009 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.949 min +MS$FOCUSED_ION: BASE_PEAK 454.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 454.1907 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dr-9000000000-e78a23b043815d1725ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.39 + 51.0228 C4H3+ 1 51.0229 -1.67 + 55.0541 C4H7+ 1 55.0542 -1.98 + 62.0151 C5H2+ 1 62.0151 -0.49 + 63.0229 C5H3+ 1 63.0229 -0.71 + 64.018 C4H2N+ 1 64.0182 -2.2 + 65.0386 C5H5+ 1 65.0386 0.79 + 75.0227 C6H3+ 1 75.0229 -2.36 + 76.0181 C5H2N+ 1 76.0182 -1.43 + 77.0385 C6H5+ 1 77.0386 -0.9 + 78.0338 C5H4N+ 1 78.0338 -0.22 + 88.0181 C6H2N+ 1 88.0182 -0.77 + 89.0385 C7H5+ 1 89.0386 -0.76 + 90.0338 C6H4N+ 1 90.0338 -0.59 + 95.0491 C6H7O+ 1 95.0491 -0.87 + 96.0443 C5H6NO+ 1 96.0444 -0.5 + 104.0495 C7H6N+ 1 104.0495 0.16 + 105.0446 C6H5N2+ 1 105.0447 -1.03 + 115.0415 C8H5N+ 2 115.0417 -1.12 + 116.0494 C8H6N+ 2 116.0495 -0.84 + 134.0602 C8H8NO+ 1 134.06 1.51 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 50.015 1317130.6 16 + 51.0228 3604233.5 43 + 55.0541 885134.9 10 + 62.0151 7563246 91 + 63.0229 82131128 999 + 64.018 2667415.2 32 + 65.0386 2651503.8 32 + 75.0227 708353.4 8 + 76.0181 1043663.4 12 + 77.0385 2368418.8 28 + 78.0338 3338466.8 40 + 88.0181 475540.5 5 + 89.0385 62146928 755 + 90.0338 4486925.5 54 + 95.0491 2305355.2 28 + 96.0443 1664189.6 20 + 104.0495 1426265.4 17 + 105.0446 1095561.5 13 + 115.0415 1064724.1 12 + 116.0494 2164867.2 26 + 134.0602 816186 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009051.txt b/Eawag/MSBNK-Eawag-EQ10009051.txt new file mode 100644 index 00000000000..c492cc78125 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009051.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10009051 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.960 min +MS$FOCUSED_ION: BASE_PEAK 452.176 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0000900000-2b886333c1afa8e243e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0127 C8H6NO2S- 1 180.0125 1.04 + 452.1764 C23H26N5O3S- 1 452.1762 0.38 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 180.0127 2790410.2 13 + 452.1764 209426864 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009052.txt b/Eawag/MSBNK-Eawag-EQ10009052.txt new file mode 100644 index 00000000000..3c42bebdfdb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009052.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10009052 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.960 min +MS$FOCUSED_ION: BASE_PEAK 452.176 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ue9-0900800000-2baa8d8ebe7f5aed3e67 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0302 C5H3N2- 1 91.0302 0.71 + 116.0505 C8H6N- 1 116.0506 -0.29 + 132.0454 C8H6NO- 2 132.0455 -0.48 + 180.0124 C8H6NO2S- 1 180.0125 -0.15 + 181.0157 C9HN4O- 1 181.0156 0.79 + 452.1763 C23H26N5O3S- 1 452.1762 0.25 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 91.0302 4936726.5 54 + 116.0505 8552349 94 + 132.0454 6783721 75 + 180.0124 83390496 922 + 181.0157 2166135 23 + 452.1763 90271072 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009053.txt b/Eawag/MSBNK-Eawag-EQ10009053.txt new file mode 100644 index 00000000000..aae3dc70e49 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009053.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10009053 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.960 min +MS$FOCUSED_ION: BASE_PEAK 452.176 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lr-1900000000-8bb295740ab84bfe0961 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.4 + 91.0301 C5H3N2- 1 91.0302 -0.29 + 115.0428 C8H5N- 1 115.0427 0.83 + 116.0506 C8H6N- 1 116.0506 -0.03 + 117.054 C3H7N3O2- 1 117.0544 -3.27 + 130.0533 C8H6N2- 2 130.0536 -2.3 + 131.0377 C8H5NO- 1 131.0377 0.45 + 132.0455 C8H6NO- 2 132.0455 -0.24 + 133.0491 C3H7N3O3- 1 133.0493 -1.77 + 179.0052 C8H5NO2S- 1 179.0046 3.16 + 180.0125 C8H6NO2S- 1 180.0125 -0.06 + 181.0151 C9HN4O- 1 181.0156 -2.84 + 195.0236 C8H7N2O2S- 2 195.0234 1.35 + 207.0233 C9H7N2O2S- 2 207.0234 -0.34 + 452.1757 C23H26N5O3S- 1 452.1762 -1.17 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 63.9625 771738 13 + 91.0301 20455944 369 + 115.0428 3533552.5 63 + 116.0506 43610152 787 + 117.054 1044336.8 18 + 130.0533 2047367.9 36 + 131.0377 3062913 55 + 132.0455 27311232 493 + 133.0491 534163.6 9 + 179.0052 542876.1 9 + 180.0125 55311896 999 + 181.0151 1730713.5 31 + 195.0236 662407.6 11 + 207.0233 634925.1 11 + 452.1757 2112147.2 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009054.txt b/Eawag/MSBNK-Eawag-EQ10009054.txt new file mode 100644 index 00000000000..e3582a445e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009054.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10009054 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.960 min +MS$FOCUSED_ION: BASE_PEAK 452.176 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-2900000000-a995aa2de54820a56ede +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.04 + 64.9702 HO2S- 1 64.9703 -0.5 + 91.0302 C5H3N2- 1 91.0302 -0.04 + 115.0427 C8H5N- 1 115.0427 -0.23 + 116.0506 C8H6N- 1 116.0506 -0.03 + 130.0537 C8H6N2- 1 130.0536 0.16 + 131.0376 C8H5NO- 2 131.0377 -0.6 + 132.0455 C8H6NO- 2 132.0455 -0.01 + 133.0489 C3H7N3O3- 1 133.0493 -2.57 + 180.0124 C8H6NO2S- 1 180.0125 -0.66 + 195.0231 C8H7N2O2S- 2 195.0234 -1.47 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 63.9625 1890296.9 31 + 64.9702 407940.8 6 + 91.0302 29210146 488 + 115.0427 12656256 211 + 116.0506 59728472 999 + 130.0537 4103095.8 68 + 131.0376 4318129 72 + 132.0455 23318496 390 + 133.0489 673097.6 11 + 180.0124 10188175 170 + 195.0231 690063 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009055.txt b/Eawag/MSBNK-Eawag-EQ10009055.txt new file mode 100644 index 00000000000..7758cd1f7f7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009055.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10009055 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.960 min +MS$FOCUSED_ION: BASE_PEAK 452.176 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-3900000000-5d4b25ccd90e17b1f704 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 1.06 + 63.9624 O2S- 1 63.9624 -1.21 + 64.0194 C4H2N- 1 64.0193 2.42 + 64.9701 HO2S- 1 64.9703 -2.5 + 90.0349 C6H4N- 1 90.0349 0.15 + 91.0301 C5H3N2- 1 91.0302 -0.55 + 92.0336 H4N4O2- 1 92.034 -4.55 + 115.0427 C8H5N- 1 115.0427 -0.23 + 116.0506 C8H6N- 1 116.0506 -0.09 + 117.054 C3H7N3O2- 1 117.0544 -3.46 + 118.0298 C7H4NO- 1 118.0298 -0.73 + 130.0535 C8H6N2- 2 130.0536 -0.89 + 131.0376 C8H5NO- 2 131.0377 -0.83 + 132.0454 C8H6NO- 2 132.0455 -0.59 + 180.0119 C8H6NO2S- 2 180.0125 -3.37 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 50.0037 537144.8 9 + 63.9624 3209311 55 + 64.0194 342704.9 5 + 64.9701 776329.2 13 + 90.0349 648316.3 11 + 91.0301 31472856 542 + 92.0336 454092.6 7 + 115.0427 18069956 311 + 116.0506 57982888 999 + 117.054 1175647.1 20 + 118.0298 386848.8 6 + 130.0535 4303132.5 74 + 131.0376 5192005.5 89 + 132.0454 15442151 266 + 180.0119 1468532 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009056.txt b/Eawag/MSBNK-Eawag-EQ10009056.txt new file mode 100644 index 00000000000..779bcffad8f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009056.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10009056 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.960 min +MS$FOCUSED_ION: BASE_PEAK 452.176 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-3900000000-279aac56c3c0106b966c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.07 + 63.9625 O2S- 1 63.9624 1.35 + 64.0193 C4H2N- 1 64.0193 0.75 + 64.9703 HO2S- 1 64.9703 0.55 + 90.0349 C6H4N- 1 90.0349 -0.11 + 91.0301 C5H3N2- 1 91.0302 -0.29 + 104.0507 C7H6N- 1 104.0506 0.94 + 114.035 C8H4N- 1 114.0349 0.51 + 115.0427 C8H5N- 1 115.0427 -0.23 + 116.0506 C8H6N- 1 116.0506 0.23 + 117.0541 C3H7N3O2- 1 117.0544 -2.55 + 118.0296 C7H4NO- 1 118.0298 -1.76 + 130.0537 C8H6N2- 2 130.0536 0.4 + 131.0376 C8H5NO- 2 131.0377 -0.14 + 132.0454 C8H6NO- 2 132.0455 -0.36 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 50.0036 683817.2 17 + 63.9625 2699294.2 68 + 64.0193 520235.3 13 + 64.9703 636577.4 16 + 90.0349 735666.6 18 + 91.0301 26762024 683 + 104.0507 419265.8 10 + 114.035 976506.8 24 + 115.0427 19409436 495 + 116.0506 39099400 999 + 117.0541 1160487.2 29 + 118.0296 660977.8 16 + 130.0537 2280256.2 58 + 131.0376 5374630.5 137 + 132.0454 9370571 239 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009057.txt b/Eawag/MSBNK-Eawag-EQ10009057.txt new file mode 100644 index 00000000000..4be2b64ceeb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009057.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10009057 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.960 min +MS$FOCUSED_ION: BASE_PEAK 452.176 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-6900000000-afe95707c6cb6e065ffe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -1.53 + 63.9625 O2S- 1 63.9624 0.04 + 64.0192 C4H2N- 1 64.0193 -1.51 + 64.9704 HO2S- 1 64.9703 1.73 + 90.035 C6H4N- 1 90.0349 0.91 + 91.0301 C5H3N2- 1 91.0302 -0.55 + 104.0509 C7H6N- 2 104.0506 2.7 + 114.0349 C8H4N- 1 114.0349 -0.63 + 115.0427 C8H5N- 1 115.0427 -0.23 + 116.0506 C8H6N- 1 116.0506 0.43 + 117.054 C3H7N3O2- 1 117.0544 -3.01 + 130.0537 C8H6N2- 2 130.0536 0.4 + 131.0377 C8H5NO- 1 131.0377 0.1 + 132.0454 C8H6NO- 2 132.0455 -0.59 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 50.0035 2367872 112 + 63.9625 3012124.5 143 + 64.0192 2026423.4 96 + 64.9704 820007.8 39 + 90.035 652057.9 31 + 91.0301 20996280 999 + 104.0509 671381.1 31 + 114.0349 6299047.5 299 + 115.0427 12768568 607 + 116.0506 14429813 686 + 117.054 560985.6 26 + 130.0537 322317.6 15 + 131.0377 3508724.2 166 + 132.0454 2321631.5 110 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009058.txt b/Eawag/MSBNK-Eawag-EQ10009058.txt new file mode 100644 index 00000000000..1b390a149f0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009058.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10009058 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.960 min +MS$FOCUSED_ION: BASE_PEAK 452.176 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dl-9800000000-56c1ae9aef94397b84a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -1.46 + 63.9625 O2S- 1 63.9624 0.51 + 64.0193 C4H2N- 1 64.0193 -0.08 + 64.9703 HO2S- 1 64.9703 1.14 + 91.0301 C5H3N2- 1 91.0302 -0.55 + 114.0349 C8H4N- 1 114.0349 0.11 + 115.0428 C8H5N- 1 115.0427 0.3 + 116.0506 C8H6N- 1 116.0506 0.04 + 131.0379 C8H5NO- 1 131.0377 1.49 + 132.0457 C8H6NO- 1 132.0455 1.84 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 50.0035 2351643.5 266 + 63.9625 2917504.8 330 + 64.0193 3000689.2 340 + 64.9703 418169.1 47 + 91.0301 8700673 986 + 114.0349 8810134 999 + 115.0428 2963920 336 + 116.0506 2631268.8 298 + 131.0379 905054 102 + 132.0457 254710 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009059.txt b/Eawag/MSBNK-Eawag-EQ10009059.txt new file mode 100644 index 00000000000..98a9f5ac040 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009059.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10009059 +RECORD_TITLE: BI-6901; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100090 +CH$NAME: BI-6901 +CH$NAME: N-[(2R)-4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-1H-indole-4-sulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27N5O3S +CH$EXACT_MASS: 453.183460724 +CH$SMILES: CC1CCN(CC1)C(=O)[C@@H](CCN1C=CC=C1C#N)NS(=O)(=O)C1=C2C=CNC2=CC=C1 +CH$IUPAC: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)21(10-15-27-12-3-4-18(27)16-24)26-32(30,31)22-6-2-5-20-19(22)7-11-25-20/h2-7,11-12,17,21,25-26H,8-10,13-15H2,1H3/t21-/m1/s1 +CH$LINK: PUBCHEM CID:131801164 +CH$LINK: INCHIKEY BRJXJOWXAFLRTE-OAQYLSRUSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-483 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.960 min +MS$FOCUSED_ION: BASE_PEAK 452.176 +MS$FOCUSED_ION: PRECURSOR_M/Z 452.1762 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9600000000-9a77d0baed0d0bc450ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.47 + 63.9625 O2S- 1 63.9624 1.47 + 64.0193 C4H2N- 1 64.0193 0.16 + 64.9702 HO2S- 1 64.9703 -0.5 + 91.0301 C5H3N2- 1 91.0302 -0.46 + 114.0349 C8H4N- 1 114.0349 -0.63 + 116.0511 C8H6N- 2 116.0506 4.31 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 50.0036 1579332.8 187 + 63.9625 2469508.5 292 + 64.0193 3329005.8 394 + 64.9702 321179.4 38 + 91.0301 4111703 487 + 114.0349 8433794 999 + 116.0511 501357.6 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009101.txt b/Eawag/MSBNK-Eawag-EQ10009101.txt new file mode 100644 index 00000000000..05ab03d4e20 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009101.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-Eawag-EQ10009101 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-467 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.791 min +MS$FOCUSED_ION: BASE_PEAK 437.2043 +MS$FOCUSED_ION: PRECURSOR_M/Z 437.2044 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000900000-7e18467164a526025e1a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 437.2048 C21H25N8O3+ 1 437.2044 0.81 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 437.2048 108566456 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009102.txt b/Eawag/MSBNK-Eawag-EQ10009102.txt new file mode 100644 index 00000000000..12321a4e8ad --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009102.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10009102 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-467 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.791 min +MS$FOCUSED_ION: BASE_PEAK 437.2043 +MS$FOCUSED_ION: PRECURSOR_M/Z 437.2044 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000900000-42f878fbfbdd97ba9fda +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 376.1515 C19H18N7O2+ 2 376.1516 -0.44 + 393.2151 C20H25N8O+ 1 393.2146 1.31 + 394.1605 C19H20N7O3+ 1 394.1622 -4.26 + 419.1941 C21H23N8O2+ 1 419.1938 0.6 + 437.2048 C21H25N8O3+ 1 437.2044 0.81 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 376.1515 1354846.8 18 + 393.2151 3292075.2 44 + 394.1605 654787.3 8 + 419.1941 18628172 250 + 437.2048 74220864 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009103.txt b/Eawag/MSBNK-Eawag-EQ10009103.txt new file mode 100644 index 00000000000..ea25e750ec7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009103.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10009103 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-467 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.791 min +MS$FOCUSED_ION: BASE_PEAK 437.2043 +MS$FOCUSED_ION: PRECURSOR_M/Z 437.2044 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-016r-0007900000-90d2e384423ac3d70b35 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 0.3 + 120.0442 C7H6NO+ 1 120.0444 -1.83 + 265.121 C16H15N3O+ 1 265.121 -0.03 + 291.098 C15H11N6O+ 1 291.0989 -3.17 + 305.1139 C16H13N6O+ 1 305.1145 -2.17 + 306.1088 C15H12N7O+ 1 306.1098 -3.29 + 332.1248 C17H14N7O+ 1 332.1254 -2.03 + 362.1389 C20H18N4O3+ 1 362.1373 4.37 + 376.1518 C19H18N7O2+ 2 376.1516 0.53 + 393.2155 C20H25N8O+ 1 393.2146 2.25 + 394.1612 C19H20N7O3+ 1 394.1622 -2.63 + 402.1679 C21H20N7O2+ 1 402.1673 1.49 + 419.1941 C21H23N8O2+ 1 419.1938 0.67 + 437.2049 C21H25N8O3+ 1 437.2044 1.02 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 70.0651 1612005.8 53 + 120.0442 203267.3 6 + 265.121 281581.3 9 + 291.098 482698.7 15 + 305.1139 266955.8 8 + 306.1088 234633.4 7 + 332.1248 620629.6 20 + 362.1389 181172 5 + 376.1518 25492932 842 + 393.2155 4794992 158 + 394.1612 594145.1 19 + 402.1679 2114591.8 69 + 419.1941 30244430 999 + 437.2049 5721645 188 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009104.txt b/Eawag/MSBNK-Eawag-EQ10009104.txt new file mode 100644 index 00000000000..f007e20abed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009104.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10009104 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-467 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.791 min +MS$FOCUSED_ION: BASE_PEAK 437.2043 +MS$FOCUSED_ION: PRECURSOR_M/Z 437.2044 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-1039100000-c81d9340decfbcdf2a39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.14 + 88.0756 C4H10NO+ 1 88.0757 -0.91 + 120.0442 C7H6NO+ 1 120.0444 -1.7 + 223.0612 C12H7N4O+ 1 223.0614 -0.99 + 237.0765 C13H9N4O+ 2 237.0771 -2.31 + 238.0734 C12H8N5O+ 2 238.0723 4.33 + 249.0767 C14H9N4O+ 2 249.0771 -1.74 + 250.0721 C11H6N8+ 2 250.071 4.46 + 263.0683 C15H9N3O2+ 2 263.0689 -2.34 + 263.0991 C9H11N8O2+ 1 263.0999 -3.09 + 264.088 C16H12N2O2+ 2 264.0893 -4.93 + 265.1199 C16H15N3O+ 2 265.121 -4.05 + 274.0719 C15H8N5O+ 2 274.0723 -1.75 + 279.0978 C14H11N6O+ 1 279.0989 -4 + 279.1334 C12H17N5O3+ 1 279.1326 2.95 + 280.1296 C14H14N7+ 1 280.1305 -3.39 + 288.0878 C16H10N5O+ 2 288.088 -0.66 + 289.0831 C15H9N6O+ 1 289.0832 -0.37 + 291.0993 C15H11N6O+ 2 291.0989 1.34 + 305.1146 C16H13N6O+ 2 305.1145 0.13 + 306.1104 C15H12N7O+ 2 306.1098 2.09 + 315.0978 C17H11N6O+ 1 315.0989 -3.45 + 318.1086 C16H12N7O+ 1 318.1098 -3.71 + 332.1254 C17H14N7O+ 2 332.1254 -0.1 + 376.1519 C19H18N7O2+ 2 376.1516 0.61 + 393.2142 C20H25N8O+ 1 393.2146 -0.94 + 402.1672 C21H20N7O2+ 1 402.1673 -0.18 + 419.1939 C21H23N8O2+ 1 419.1938 0.16 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 70.0651 3862180.2 165 + 88.0756 294716.8 12 + 120.0442 751201.2 32 + 223.0612 196189.4 8 + 237.0765 658190.4 28 + 238.0734 357924.8 15 + 249.0767 262950.2 11 + 250.0721 407609.9 17 + 263.0683 558223.8 23 + 263.0991 252632.8 10 + 264.088 860855.4 36 + 265.1199 1183024 50 + 274.0719 129261.8 5 + 279.0978 671698.6 28 + 279.1334 242481.3 10 + 280.1296 316437.1 13 + 288.0878 294266.6 12 + 289.0831 1110443.4 47 + 291.0993 2980407 128 + 305.1146 2587308.5 111 + 306.1104 900876.1 38 + 315.0978 193956.2 8 + 318.1086 519393 22 + 332.1254 3282496.8 140 + 376.1519 23258672 999 + 393.2142 490556.8 21 + 402.1672 2411048.5 103 + 419.1939 2463505.5 105 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009105.txt b/Eawag/MSBNK-Eawag-EQ10009105.txt new file mode 100644 index 00000000000..289e06c8755 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009105.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ10009105 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-467 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.791 min +MS$FOCUSED_ION: BASE_PEAK 437.2043 +MS$FOCUSED_ION: PRECURSOR_M/Z 437.2044 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-024r-2296000000-4469ff3d31f8dd069b5d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 1.98 + 68.0497 C4H6N+ 1 68.0495 2.88 + 69.0447 C3H5N2+ 1 69.0447 0.06 + 70.0651 C4H8N+ 1 70.0651 -0.03 + 88.0757 C4H10NO+ 1 88.0757 0.04 + 92.0495 C6H6N+ 1 92.0495 -0.27 + 120.0445 C7H6NO+ 1 120.0444 0.84 + 145.0402 C8H5N2O+ 1 145.0396 3.94 + 146.0604 C9H8NO+ 1 146.06 2.35 + 159.0664 C8H7N4+ 1 159.0665 -0.55 + 186.0782 C11H10N2O+ 2 186.0788 -3.3 + 196.0508 C11H6N3O+ 1 196.0505 1.31 + 223.0614 C12H7N4O+ 1 223.0614 -0.1 + 237.0769 C13H9N4O+ 2 237.0771 -0.83 + 238.0721 C12H8N5O+ 2 238.0723 -0.93 + 248.0564 C11H4N8+ 2 248.0553 4.34 + 250.071 C11H6N8+ 1 250.071 0 + 262.0721 C14H8N5O+ 2 262.0723 -1.03 + 264.0882 C16H12N2O2+ 2 264.0893 -4.35 + 265.1198 C16H15N3O+ 2 265.121 -4.52 + 274.0719 C15H8N5O+ 2 274.0723 -1.75 + 277.0836 C14H9N6O+ 2 277.0832 1.46 + 279.1337 C12H17N5O3+ 1 279.1326 3.83 + 280.1311 C14H14N7+ 2 280.1305 1.95 + 288.0892 C16H10N5O+ 2 288.088 4.22 + 289.0827 C15H9N6O+ 1 289.0832 -1.95 + 291.0992 C15H11N6O+ 2 291.0989 1.23 + 303.0983 C16H11N6O+ 1 303.0989 -1.81 + 304.0936 C15H10N7O+ 1 304.0941 -1.83 + 305.1148 C16H13N6O+ 2 305.1145 0.93 + 306.1092 C15H12N7O+ 1 306.1098 -2 + 315.0994 C17H11N6O+ 2 315.0989 1.49 + 318.1099 C16H12N7O+ 2 318.1098 0.22 + 330.1109 C19H14N4O2+ 3 330.1111 -0.58 + 332.125 C17H14N7O+ 1 332.1254 -1.29 + 334.1307 C18H16N5O2+ 2 334.1299 2.58 + 362.138 C20H18N4O3+ 1 362.1373 1.93 + 376.1518 C19H18N7O2+ 2 376.1516 0.45 + 402.1682 C21H20N7O2+ 1 402.1673 2.32 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 56.0496 300578.2 104 + 68.0497 184432 64 + 69.0447 355182.2 123 + 70.0651 2866783.5 999 + 88.0757 386541.3 134 + 92.0495 211608.8 73 + 120.0445 2331190 812 + 145.0402 355011.7 123 + 146.0604 188836.8 65 + 159.0664 213464.9 74 + 186.0782 211008.9 73 + 196.0508 185603 64 + 223.0614 1176810.1 410 + 237.0769 2298876.2 801 + 238.0721 1058213.1 368 + 248.0564 545642.1 190 + 250.071 639498.2 222 + 262.0721 1357163.1 472 + 264.0882 1615409.6 562 + 265.1198 864485.3 301 + 274.0719 567121 197 + 277.0836 551912.2 192 + 279.1337 190307.9 66 + 280.1311 201742.5 70 + 288.0892 591926.4 206 + 289.0827 1518774.5 529 + 291.0992 2408040 839 + 303.0983 965194.4 336 + 304.0936 1201189 418 + 305.1148 2343296.5 816 + 306.1092 587289.4 204 + 315.0994 423214.6 147 + 318.1099 558503.7 194 + 330.1109 300867.3 104 + 332.125 1425354.5 496 + 334.1307 449691.2 156 + 362.138 622940.1 217 + 376.1518 2813955.5 980 + 402.1682 218602.8 76 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009106.txt b/Eawag/MSBNK-Eawag-EQ10009106.txt new file mode 100644 index 00000000000..6663e00763e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009106.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ10009106 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-467 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.791 min +MS$FOCUSED_ION: BASE_PEAK 437.2043 +MS$FOCUSED_ION: PRECURSOR_M/Z 437.2044 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dr-4692000000-3d794d75b0aadeb530ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.21 + 65.0385 C5H5+ 1 65.0386 -1.44 + 68.0495 C4H6N+ 1 68.0495 0.64 + 69.0448 C3H5N2+ 1 69.0447 0.51 + 70.0652 C4H8N+ 1 70.0651 0.95 + 77.0386 C6H5+ 1 77.0386 -0.21 + 88.0756 C4H10NO+ 1 88.0757 -0.48 + 92.0495 C6H6N+ 1 92.0495 -0.18 + 93.0446 C5H5N2+ 1 93.0447 -1.53 + 94.04 C4H4N3+ 1 94.04 0.24 + 117.045 C7H5N2+ 1 117.0447 2.21 + 118.04 C6H4N3+ 1 118.04 0.16 + 119.0364 C7H5NO+ 1 119.0366 -1.09 + 120.0445 C7H6NO+ 1 120.0444 0.52 + 129.0452 C8H5N2+ 1 129.0447 3.48 + 130.0287 C8H4NO+ 1 130.0287 -0.24 + 145.0395 C8H5N2O+ 1 145.0396 -1.21 + 147.0553 C8H7N2O+ 1 147.0553 0.19 + 159.067 C8H7N4+ 1 159.0665 2.9 + 160.0619 C7H6N5+ 1 160.0618 0.73 + 163.0503 C8H7N2O2+ 1 163.0502 0.53 + 172.05 C9H6N3O+ 2 172.0505 -2.95 + 196.0506 C11H6N3O+ 1 196.0505 0.22 + 210.0667 C14H10O2+ 2 210.0675 -3.98 + 223.0613 C12H7N4O+ 1 223.0614 -0.51 + 236.0578 C14H8N2O2+ 2 236.058 -1.09 + 237.0773 C13H9N4O+ 2 237.0771 1.1 + 238.0725 C12H8N5O+ 2 238.0723 0.87 + 248.0548 C11H4N8+ 1 248.0553 -2.12 + 249.0769 C14H9N4O+ 2 249.0771 -0.7 + 262.0724 C14H8N5O+ 2 262.0723 0.13 + 265.1207 C16H15N3O+ 2 265.121 -0.83 + 274.0717 C15H8N5O+ 2 274.0723 -2.19 + 279.098 C14H11N6O+ 1 279.0989 -3.01 + 289.0833 C15H9N6O+ 2 289.0832 0.37 + 291.0983 C15H11N6O+ 1 291.0989 -2.02 + 303.0974 C16H11N6O+ 1 303.0989 -4.83 + 304.0942 C15H10N7O+ 2 304.0941 0.07 + 305.1143 C16H13N6O+ 1 305.1145 -0.87 + 334.1289 C18H16N5O2+ 2 334.1299 -2.9 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 56.0495 235619.7 81 + 65.0385 280222.2 96 + 68.0495 303689.6 104 + 69.0448 402437.4 139 + 70.0652 2138709.2 739 + 77.0386 277237.1 95 + 88.0756 229647.1 79 + 92.0495 1298671.2 448 + 93.0446 190310.4 65 + 94.04 280047.4 96 + 117.045 197223.3 68 + 118.04 278076.4 96 + 119.0364 259608 89 + 120.0445 2890398.8 999 + 129.0452 405500.5 140 + 130.0287 422165.9 145 + 145.0395 903412.1 312 + 147.0553 334454.2 115 + 159.067 273020.6 94 + 160.0619 199421.7 68 + 163.0503 184195.8 63 + 172.05 567705.1 196 + 196.0506 723168.6 249 + 210.0667 368863.9 127 + 223.0613 1801309.4 622 + 236.0578 366288.3 126 + 237.0773 2186717.8 755 + 238.0725 955303.9 330 + 248.0548 616345.5 213 + 249.0769 623052.8 215 + 262.0724 1028576.9 355 + 265.1207 325856.5 112 + 274.0717 313745.4 108 + 279.098 189254.5 65 + 289.0833 790033.9 273 + 291.0983 683787.4 236 + 303.0974 703952.8 243 + 304.0942 1105911.6 382 + 305.1143 399065 137 + 334.1289 235329.4 81 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009107.txt b/Eawag/MSBNK-Eawag-EQ10009107.txt new file mode 100644 index 00000000000..863fa0b8505 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009107.txt @@ -0,0 +1,144 @@ +ACCESSION: MSBNK-Eawag-EQ10009107 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-467 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.791 min +MS$FOCUSED_ION: BASE_PEAK 437.2043 +MS$FOCUSED_ION: PRECURSOR_M/Z 437.2044 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00r7-7900000000-c8fc747ce1bd7ff7fa10 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.25 + 52.0183 C3H2N+ 1 52.0182 2.37 + 53.0387 C4H5+ 1 53.0386 2.05 + 56.0496 C3H6N+ 1 56.0495 1.57 + 64.0185 C4H2N+ 1 64.0182 4.35 + 65.0387 C5H5+ 1 65.0386 1.14 + 67.0291 C3H3N2+ 1 67.0291 -0.17 + 68.0496 C4H6N+ 1 68.0495 1.42 + 69.0449 C3H5N2+ 1 69.0447 2.05 + 70.0651 C4H8N+ 1 70.0651 -0.46 + 77.0386 C6H5+ 1 77.0386 0.58 + 90.034 C6H4N+ 1 90.0338 1.7 + 91.0292 C5H3N2+ 1 91.0291 1.07 + 92.0252 C6H4O+ 1 92.0257 -4.6 + 92.0495 C6H6N+ 1 92.0495 -0.1 + 93.045 C5H5N2+ 1 93.0447 2.98 + 94.0403 C4H4N3+ 1 94.04 3.16 + 95.0492 C6H7O+ 1 95.0491 0.66 + 102.0341 C7H4N+ 1 102.0338 2.52 + 103.0419 C7H5N+ 1 103.0417 2 + 104.0257 C7H4O+ 1 104.0257 0.51 + 105.0449 C6H5N2+ 1 105.0447 1.22 + 106.0399 C5H4N3+ 1 106.04 -1.05 + 114.034 C8H4N+ 1 114.0338 1.27 + 116.0499 C8H6N+ 1 116.0495 3.44 + 117.0448 C7H5N2+ 1 117.0447 0.25 + 118.0401 C6H4N3+ 1 118.04 0.8 + 119.0363 C7H5NO+ 1 119.0366 -2.56 + 119.0599 C7H7N2+ 1 119.0604 -4.21 + 120.0444 C7H6NO+ 1 120.0444 0.33 + 129.0446 C8H5N2+ 1 129.0447 -1.25 + 130.0287 C8H4NO+ 1 130.0287 -0.48 + 130.0403 C7H4N3+ 1 130.04 2.55 + 131.0607 C8H7N2+ 1 131.0604 2.4 + 140.05 C10H6N+ 1 140.0495 3.39 + 141.0453 C9H5N2+ 1 141.0447 4.26 + 142.053 C9H6N2+ 1 142.0525 2.96 + 144.0562 C8H6N3+ 1 144.0556 3.7 + 145.0395 C8H5N2O+ 1 145.0396 -1.21 + 147.0549 C8H7N2O+ 1 147.0553 -2.72 + 155.0604 C10H7N2+ 1 155.0604 -0.07 + 167.0482 C10H5N3+ 1 167.0478 2.31 + 168.056 C10H6N3+ 1 168.0556 2.22 + 169.0398 C10H5N2O+ 1 169.0396 0.99 + 172.0502 C9H6N3O+ 1 172.0505 -1.88 + 180.0561 C11H6N3+ 2 180.0556 2.92 + 196.0511 C11H6N3O+ 2 196.0505 2.87 + 211.0615 C11H7N4O+ 1 211.0614 0.4 + 223.0622 C12H7N4O+ 2 223.0614 3.25 + 236.0579 C14H8N2O2+ 1 236.058 -0.57 + 237.0773 C13H9N4O+ 2 237.0771 1.04 + 248.0555 C11H4N8+ 2 248.0553 0.47 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 51.023 367008.5 118 + 52.0183 163263.5 52 + 53.0387 219565.3 71 + 56.0496 408272.2 132 + 64.0185 134507.4 43 + 65.0387 1994288.5 646 + 67.0291 584695.4 189 + 68.0496 285858.3 92 + 69.0449 583678 189 + 70.0651 736591.8 238 + 77.0386 1073268.2 347 + 90.034 1225430.4 397 + 91.0292 348794.6 113 + 92.0252 746202.9 241 + 92.0495 3083008 999 + 93.045 323296.3 104 + 94.0403 258720 83 + 95.0492 929159 301 + 102.0341 556198.6 180 + 103.0419 115298.8 37 + 104.0257 408095.7 132 + 105.0449 484311.8 156 + 106.0399 206262.2 66 + 114.034 388414.8 125 + 116.0499 427823.3 138 + 117.0448 623516.5 202 + 118.0401 368902.4 119 + 119.0363 881573.8 285 + 119.0599 241395.9 78 + 120.0444 2554482.5 827 + 129.0446 831752.7 269 + 130.0287 957075.7 310 + 130.0403 1033114 334 + 131.0607 197202.7 63 + 140.05 309143.9 100 + 141.0453 389117.2 126 + 142.053 139461.1 45 + 144.0562 299908.3 97 + 145.0395 1552318.8 503 + 147.0549 596422.1 193 + 155.0604 460660.8 149 + 167.0482 439892.2 142 + 168.056 367604.5 119 + 169.0398 358517.2 116 + 172.0502 529042.7 171 + 180.0561 434989.1 140 + 196.0511 777507.4 251 + 211.0615 255627.7 82 + 223.0622 599927.3 194 + 236.0579 199391.2 64 + 237.0773 275932.8 89 + 248.0555 195407.8 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009108.txt b/Eawag/MSBNK-Eawag-EQ10009108.txt new file mode 100644 index 00000000000..13f47d3139f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009108.txt @@ -0,0 +1,164 @@ +ACCESSION: MSBNK-Eawag-EQ10009108 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-467 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.791 min +MS$FOCUSED_ION: BASE_PEAK 437.2043 +MS$FOCUSED_ION: PRECURSOR_M/Z 437.2044 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-9700000000-bdd95e243cc00b3deaf0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.05 + 52.0182 C3H2N+ 1 52.0182 0.1 + 53.0387 C4H5+ 1 53.0386 2.77 + 56.0495 C3H6N+ 1 56.0495 0.96 + 63.0231 C5H3+ 1 63.0229 2.31 + 64.0183 C4H2N+ 1 64.0182 2.57 + 65.0386 C5H5+ 1 65.0386 0.91 + 66.0337 C4H4N+ 1 66.0338 -1.43 + 66.0464 C5H6+ 1 66.0464 -0.55 + 67.029 C3H3N2+ 1 67.0291 -1.65 + 68.0495 C4H6N+ 1 68.0495 -0.15 + 69.0449 C3H5N2+ 1 69.0447 2.05 + 70.0651 C4H8N+ 1 70.0651 -0.9 + 75.023 C6H3+ 1 75.0229 1 + 76.0182 C5H2N+ 1 76.0182 0.37 + 76.0307 C6H4+ 1 76.0308 -0.57 + 77.0136 C4HN2+ 1 77.0134 2.14 + 77.0387 C6H5+ 1 77.0386 1.18 + 78.0339 C5H4N+ 1 78.0338 0.46 + 79.029 C4H3N2+ 1 79.0291 -0.43 + 89.0387 C7H5+ 1 89.0386 1.13 + 90.0339 C6H4N+ 1 90.0338 0.34 + 91.0293 C5H3N2+ 1 91.0291 2.58 + 91.0417 C6H5N+ 1 91.0417 0.87 + 92.0255 C6H4O+ 1 92.0257 -2.19 + 92.0495 C6H6N+ 1 92.0495 0.48 + 93.0449 C5H5N2+ 1 93.0447 1.92 + 95.0492 C6H7O+ 1 95.0491 0.18 + 102.0339 C7H4N+ 1 102.0338 1.03 + 103.0417 C7H5N+ 1 103.0417 0 + 104.0256 C7H4O+ 1 104.0257 -0.59 + 104.0498 C7H6N+ 1 104.0495 3.46 + 105.0448 C6H5N2+ 1 105.0447 0.86 + 106.0396 C5H4N3+ 1 106.04 -3.36 + 114.0338 C8H4N+ 1 114.0338 -0.27 + 116.0493 C8H6N+ 1 116.0495 -1.43 + 117.0449 C7H5N2+ 1 117.0447 1.75 + 118.0401 C6H4N3+ 1 118.04 0.67 + 118.0525 C7H6N2+ 1 118.0525 -0.38 + 119.0364 C7H5NO+ 1 119.0366 -1.54 + 120.0444 C7H6NO+ 1 120.0444 -0.18 + 128.0494 C9H6N+ 1 128.0495 -0.69 + 129.0451 C8H5N2+ 1 129.0447 3.13 + 130.0285 C8H4NO+ 1 130.0287 -1.65 + 130.0401 C7H4N3+ 1 130.04 1.03 + 137.0469 C7H7NO2+ 1 137.0471 -1.44 + 138.0335 C10H4N+ 1 138.0338 -2.55 + 139.0294 C9H3N2+ 1 139.0291 2.55 + 140.037 C9H4N2+ 1 140.0369 0.9 + 140.0499 C10H6N+ 1 140.0495 2.85 + 141.0446 C9H5N2+ 1 141.0447 -1.04 + 142.0527 C9H6N2+ 1 142.0525 1.24 + 144.0556 C8H6N3+ 1 144.0556 -0.43 + 145.0397 C8H5N2O+ 1 145.0396 0.26 + 147.0547 C8H7N2O+ 1 147.0553 -3.86 + 153.0446 C10H5N2+ 1 153.0447 -1 + 155.0606 C10H7N2+ 1 155.0604 1.41 + 165.0444 C11H5N2+ 1 165.0447 -1.69 + 167.047 C10H5N3+ 1 167.0478 -4.63 + 168.0553 C10H6N3+ 1 168.0556 -2.05 + 180.056 C11H6N3+ 1 180.0556 2.15 + 196.0514 C11H6N3O+ 2 196.0505 4.19 +PK$NUM_PEAK: 62 +PK$PEAK: m/z int. rel.int. + 51.0229 1249187.1 318 + 52.0182 454472 115 + 53.0387 367235.8 93 + 56.0495 290417.3 73 + 63.0231 512603.7 130 + 64.0183 536213.5 136 + 65.0386 3920715.2 999 + 66.0337 139128.3 35 + 66.0464 190172.4 48 + 67.029 674797.4 171 + 68.0495 162712.3 41 + 69.0449 256020.7 65 + 70.0651 220756.3 56 + 75.023 842048.5 214 + 76.0182 244207.9 62 + 76.0307 185316.2 47 + 77.0136 392899.4 100 + 77.0387 1411755.4 359 + 78.0339 258494.6 65 + 79.029 342641.9 87 + 89.0387 312940.1 79 + 90.0339 3315061.5 844 + 91.0293 368422.4 93 + 91.0417 458268.8 116 + 92.0255 1373630.8 350 + 92.0495 2429365.2 619 + 93.0449 175774.6 44 + 95.0492 1160130 295 + 102.0339 1475790 376 + 103.0417 576963.6 147 + 104.0256 504320.7 128 + 104.0498 296028.2 75 + 105.0448 499317.6 127 + 106.0396 171033.3 43 + 114.0338 1391670.4 354 + 116.0493 137489.4 35 + 117.0449 665267.9 169 + 118.0401 378569.6 96 + 118.0525 608597.1 155 + 119.0364 674714.8 171 + 120.0444 959593.1 244 + 128.0494 242397.2 61 + 129.0451 1186087.5 302 + 130.0285 424935.5 108 + 130.0401 1872653 477 + 137.0469 215902.2 55 + 138.0335 132536.7 33 + 139.0294 237180.3 60 + 140.037 161194.2 41 + 140.0499 251863.1 64 + 141.0446 400153.7 101 + 142.0527 155746.5 39 + 144.0556 230930.8 58 + 145.0397 842698.4 214 + 147.0547 699810.1 178 + 153.0446 215600.4 54 + 155.0606 257938.6 65 + 165.0444 359677.3 91 + 167.047 575616.5 146 + 168.0553 304725.1 77 + 180.056 243090.7 61 + 196.0514 226971.4 57 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009109.txt b/Eawag/MSBNK-Eawag-EQ10009109.txt new file mode 100644 index 00000000000..3ba62053663 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009109.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-Eawag-EQ10009109 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-467 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.791 min +MS$FOCUSED_ION: BASE_PEAK 437.2043 +MS$FOCUSED_ION: PRECURSOR_M/Z 437.2044 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fr6-9300000000-a3c3ac81311b197e42c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.02 + 52.0182 C3H2N+ 1 52.0182 0.61 + 53.0386 C4H5+ 1 53.0386 0.83 + 56.0493 C3H6N+ 1 56.0495 -2.92 + 63.0229 C5H3+ 1 63.0229 -0.71 + 64.0182 C4H2N+ 1 64.0182 0.3 + 64.0308 C5H4+ 1 64.0308 1.21 + 65.0386 C5H5+ 1 65.0386 0.32 + 66.0339 C4H4N+ 1 66.0338 0.54 + 66.0463 C5H6+ 1 66.0464 -0.89 + 67.029 C3H3N2+ 1 67.0291 -0.39 + 69.0447 C3H5N2+ 1 69.0447 -0.71 + 75.0229 C6H3+ 1 75.0229 -0.32 + 76.0182 C5H2N+ 1 76.0182 0.68 + 76.0307 C6H4+ 1 76.0308 -0.67 + 77.0133 C4HN2+ 1 77.0134 -1.92 + 77.0384 C6H5+ 1 77.0386 -2.49 + 78.034 C5H4N+ 1 78.0338 2.81 + 79.0291 C4H3N2+ 1 79.0291 -0.23 + 89.0385 C7H5+ 1 89.0386 -0.42 + 90.0338 C6H4N+ 1 90.0338 0.09 + 91.0292 C5H3N2+ 1 91.0291 1.91 + 91.0419 C6H5N+ 1 91.0417 2.38 + 92.0255 C6H4O+ 1 92.0257 -2.11 + 92.0495 C6H6N+ 1 92.0495 0.73 + 95.0494 C6H7O+ 1 95.0491 2.34 + 102.034 C7H4N+ 1 102.0338 1.33 + 103.0417 C7H5N+ 1 103.0417 0.74 + 104.0253 C7H4O+ 1 104.0257 -3.45 + 105.0447 C6H5N2+ 1 105.0447 -0.45 + 114.0339 C8H4N+ 1 114.0338 0.46 + 116.0495 C8H6N+ 1 116.0495 0.41 + 117.0447 C7H5N2+ 1 117.0447 -0.47 + 118.0526 C7H6N2+ 1 118.0525 0.13 + 119.0363 C7H5NO+ 1 119.0366 -2.44 + 120.0444 C7H6NO+ 1 120.0444 0.27 + 129.0448 C8H5N2+ 1 129.0447 0.65 + 130.0293 C8H4NO+ 1 130.0287 4.1 + 130.0402 C7H4N3+ 1 130.04 1.49 + 139.0289 C9H3N2+ 1 139.0291 -1.08 + 140.0371 C9H4N2+ 1 140.0369 1.34 + 145.0391 C8H5N2O+ 1 145.0396 -3.84 + 147.0552 C8H7N2O+ 1 147.0553 -0.54 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 51.0229 1686715.4 355 + 52.0182 807302.7 170 + 53.0386 203857.1 42 + 56.0493 184666.2 38 + 63.0229 1200521 252 + 64.0182 1189191.8 250 + 64.0308 430498 90 + 65.0386 4741848.5 999 + 66.0339 213180.5 44 + 66.0463 564527.1 118 + 67.029 593458.4 125 + 69.0447 174082.2 36 + 75.0229 1858768.5 391 + 76.0182 702194.8 147 + 76.0307 445759.5 93 + 77.0133 623040.8 131 + 77.0384 1098299.6 231 + 78.034 177402.8 37 + 79.0291 193257.6 40 + 89.0385 419620.1 88 + 90.0338 3731707.5 786 + 91.0292 174579.1 36 + 91.0419 797075.3 167 + 92.0255 1465641.8 308 + 92.0495 1300902 274 + 95.0494 1049253.4 221 + 102.034 1673813.2 352 + 103.0417 372987.8 78 + 104.0253 288413.2 60 + 105.0447 448869.4 94 + 114.0339 1114451 234 + 116.0495 179824.5 37 + 117.0447 321636.4 67 + 118.0526 284054.5 59 + 119.0363 332766.2 70 + 120.0444 973831 205 + 129.0448 674791.7 142 + 130.0293 210811.6 44 + 130.0402 1878198.6 395 + 139.0289 247995.9 52 + 140.0371 282548.8 59 + 145.0391 131295.6 27 + 147.0552 322038.7 67 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009151.txt b/Eawag/MSBNK-Eawag-EQ10009151.txt new file mode 100644 index 00000000000..0732beda3b4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009151.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10009151 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.781 min +MS$FOCUSED_ION: BASE_PEAK 435.1896 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.1899 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000900000-8d155289e07eccd06ad9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 391.1997 C20H23N8O- 1 391.2 -0.86 + 435.19 C21H23N8O3- 1 435.1899 0.23 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 391.1997 195348.5 9 + 435.19 19864794 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009152.txt b/Eawag/MSBNK-Eawag-EQ10009152.txt new file mode 100644 index 00000000000..9c90de9fbd3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009152.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10009152 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.781 min +MS$FOCUSED_ION: BASE_PEAK 435.1896 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.1899 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000f-0009500000-f67b7280fd94cd3ebbd6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 322.1426 C16H16N7O- 2 322.1422 1.45 + 373.1888 C20H21N8- 1 373.1895 -1.83 + 391.1999 C20H23N8O- 1 391.2 -0.24 + 435.19 C21H23N8O3- 1 435.1899 0.3 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 322.1426 194834.5 18 + 373.1888 49743 4 + 391.1999 10802628 999 + 435.19 6234953.5 576 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009153.txt b/Eawag/MSBNK-Eawag-EQ10009153.txt new file mode 100644 index 00000000000..7d6adfeb5b0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009153.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10009153 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.781 min +MS$FOCUSED_ION: BASE_PEAK 435.1896 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.1899 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006x-0009000000-920b57dca1e1123fef90 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 193.052 C11H5N4- 1 193.052 0.4 + 242.117 C11H12N7- 2 242.116 4.26 + 265.085 C13H9N6O- 2 265.0843 2.55 + 267.0999 C13H11N6O- 1 267.1 -0.42 + 275.1051 C15H11N6- 2 275.1051 0.2 + 277.0839 C14H9N6O- 1 277.0843 -1.62 + 290.1169 C15H12N7- 2 290.116 3.07 + 306.1475 C16H16N7- 2 306.1473 0.62 + 320.1259 C16H14N7O- 1 320.1265 -1.9 + 322.1423 C16H16N7O- 2 322.1422 0.31 + 333.1592 C19H19N5O- 2 333.1595 -1.02 + 336.1576 C17H18N7O- 2 336.1578 -0.64 + 345.1582 C20H19N5O- 2 345.1595 -3.69 + 347.1739 C18H19N8- 2 347.1738 0.22 + 361.1896 C19H21N8- 2 361.1895 0.27 + 365.1842 C18H21N8O- 2 365.1844 -0.59 + 373.1895 C20H21N8- 1 373.1895 0.05 + 391.2 C20H23N8O- 1 391.2 -0.16 + 435.189 C21H23N8O3- 1 435.1899 -2.09 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 193.052 76867.4 12 + 242.117 52613.2 8 + 265.085 43374.3 7 + 267.0999 71694.4 11 + 275.1051 22683.5 3 + 277.0839 155742.2 25 + 290.1169 78686.9 12 + 306.1475 210239.6 34 + 320.1259 67053.8 10 + 322.1423 2709607.2 442 + 333.1592 49977.5 8 + 336.1576 250892.7 41 + 345.1582 95107.3 15 + 347.1739 1632766.2 266 + 361.1896 734474.8 120 + 365.1842 213712.1 34 + 373.1895 1637328 267 + 391.2 6112540.5 999 + 435.189 70064.1 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009154.txt b/Eawag/MSBNK-Eawag-EQ10009154.txt new file mode 100644 index 00000000000..93a8c85c79e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009154.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ10009154 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.781 min +MS$FOCUSED_ION: BASE_PEAK 435.1896 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.1899 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006t-0029000000-7d62e4749aa8ea2b5e31 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 168.0575 C10H6N3- 2 168.0567 4.46 + 193.0519 C11H5N4- 1 193.052 -0.16 + 208.063 C11H6N5- 1 208.0629 0.51 + 209.07 C11H7N5- 1 209.0707 -3.35 + 210.0786 C11H8N5- 1 210.0785 0.53 + 220.0625 C12H6N5- 1 220.0629 -1.55 + 228.1008 C10H10N7- 2 228.1003 2.3 + 235.073 C12H7N6- 1 235.0738 -3.39 + 242.1161 C11H12N7- 1 242.116 0.35 + 249.0889 C13H9N6- 1 249.0894 -2.14 + 250.1086 C14H12N5- 1 250.1098 -4.69 + 251.1059 C13H11N6- 2 251.1051 3.12 + 253.0839 C12H9N6O- 1 253.0843 -1.79 + 261.0905 C14H9N6- 2 261.0894 4.15 + 263.1057 C14H11N6- 2 263.1051 2.51 + 265.0842 C13H9N6O- 1 265.0843 -0.45 + 265.1195 C14H13N6- 1 265.1207 -4.74 + 267.1001 C13H11N6O- 2 267.1 0.38 + 275.1058 C15H11N6- 2 275.1051 2.64 + 276.1006 C14H10N7- 2 276.1003 1.16 + 277.0836 C14H9N6O- 1 277.0843 -2.72 + 279.0994 C14H11N6O- 1 279.1 -2.02 + 290.1154 C15H12N7- 1 290.116 -2.09 + 292.1318 C15H14N7- 2 292.1316 0.67 + 302.1153 C16H12N7- 1 302.116 -2.15 + 304.1313 C16H14N7- 1 304.1316 -1.11 + 306.1475 C16H16N7- 2 306.1473 0.72 + 322.1423 C16H16N7O- 2 322.1422 0.31 + 335.1741 C19H21N5O- 2 335.1752 -3.17 + 345.1579 C20H19N5O- 2 345.1595 -4.57 + 347.1739 C18H19N8- 2 347.1738 0.14 + 361.1896 C19H21N8- 2 361.1895 0.27 + 365.1842 C18H21N8O- 2 365.1844 -0.5 + 373.1893 C20H21N8- 1 373.1895 -0.36 + 391.2001 C20H23N8O- 1 391.2 0.23 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 168.0575 20419.2 6 + 193.0519 132543.9 41 + 208.063 84735.4 26 + 209.07 35450.6 11 + 210.0786 60630.7 19 + 220.0625 50066.4 15 + 228.1008 60078.8 19 + 235.073 35133.5 11 + 242.1161 319344.8 101 + 249.0889 45559.7 14 + 250.1086 53128.9 16 + 251.1059 55145.4 17 + 253.0839 59923.8 18 + 261.0905 41361.8 13 + 263.1057 84272.8 26 + 265.0842 68693.7 21 + 265.1195 38965 12 + 267.1001 159428.7 50 + 275.1058 174477.7 55 + 276.1006 159944.4 50 + 277.0836 475451.3 150 + 279.0994 113038.6 35 + 290.1154 204423.8 64 + 292.1318 82226.9 26 + 302.1153 94300.3 29 + 304.1313 77732.4 24 + 306.1475 359082.5 113 + 322.1423 1692653.8 536 + 335.1741 382761.7 121 + 345.1579 307444.8 97 + 347.1739 3154608.5 999 + 361.1896 433954.1 137 + 365.1842 405433.3 128 + 373.1893 842771.8 266 + 391.2001 277617.2 87 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009155.txt b/Eawag/MSBNK-Eawag-EQ10009155.txt new file mode 100644 index 00000000000..d437e9ecf69 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009155.txt @@ -0,0 +1,134 @@ +ACCESSION: MSBNK-Eawag-EQ10009155 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.781 min +MS$FOCUSED_ION: BASE_PEAK 435.1896 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.1899 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002e-0198000000-3653899664870be51d94 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0304 C3H3N2- 1 67.0302 2.72 + 92.0507 C6H6N- 1 92.0506 1.12 + 117.0459 C7H5N2- 1 117.0458 0.39 + 183.0426 C8H3N6- 1 183.0425 0.46 + 183.0681 C10H7N4- 2 183.0676 2.51 + 185.0587 C8H5N6- 2 185.0581 3.37 + 193.0516 C11H5N4- 1 193.052 -2.05 + 195.0673 C11H7N4- 1 195.0676 -1.84 + 208.0629 C11H6N5- 1 208.0629 0.36 + 210.0788 C11H8N5- 1 210.0785 1.25 + 220.063 C12H6N5- 1 220.0629 0.81 + 228.1 C10H10N7- 1 228.1003 -1.32 + 234.0788 C13H8N5- 2 234.0785 1.07 + 236.0945 C13H10N5- 2 236.0942 1.59 + 237.0895 C12H9N6- 1 237.0894 0.44 + 242.1159 C11H12N7- 1 242.116 -0.22 + 249.0897 C13H9N6- 2 249.0894 1.29 + 250.1104 C14H12N5- 2 250.1098 2.51 + 251.1047 C13H11N6- 1 251.1051 -1.31 + 253.0852 C12H9N6O- 2 253.0843 3.27 + 261.0888 C14H9N6- 1 261.0894 -2.28 + 263.105 C14H11N6- 1 263.1051 -0.27 + 265.0853 C13H9N6O- 2 265.0843 3.7 + 265.1218 C14H13N6- 2 265.1207 4.13 + 267.1 C13H11N6O- 2 267.1 0.04 + 275.1052 C15H11N6- 2 275.1051 0.53 + 276.1004 C14H10N7- 2 276.1003 0.17 + 277.0847 C14H9N6O- 2 277.0843 1.47 + 277.1208 C15H13N6- 2 277.1207 0.22 + 278.1164 C14H12N7- 2 278.116 1.4 + 279.1001 C14H11N6O- 2 279.1 0.5 + 288.101 C17H12N4O- 2 288.1017 -2.24 + 290.1158 C15H12N7- 1 290.116 -0.72 + 292.131 C15H14N7- 1 292.1316 -2.25 + 302.1167 C16H12N7- 2 302.116 2.29 + 304.1316 C16H14N7- 2 304.1316 0.09 + 306.1465 C16H16N7- 1 306.1473 -2.47 + 316.1322 C19H16N4O- 2 316.133 -2.48 + 318.147 C17H16N7- 1 318.1473 -0.91 + 320.1261 C16H14N7O- 1 320.1265 -1.23 + 320.1659 C21H22NO2- 1 320.1656 0.84 + 321.1578 C16H17N8- 1 321.1582 -1.28 + 322.1415 C16H16N7O- 1 322.1422 -2.25 + 333.1592 C19H19N5O- 2 333.1595 -1.02 + 335.1737 C19H21N5O- 2 335.1752 -4.45 + 345.1581 C20H19N5O- 2 345.1595 -4.04 + 347.1738 C18H19N8- 2 347.1738 -0.13 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 67.0304 46300.8 29 + 92.0507 37460.9 23 + 117.0459 67217.1 42 + 183.0426 21621.1 13 + 183.0681 23197.1 14 + 185.0587 30284.4 19 + 193.0516 199541.1 125 + 195.0673 86379.4 54 + 208.0629 150747.2 95 + 210.0788 163006.4 102 + 220.063 116103.4 73 + 228.1 163438.3 103 + 234.0788 58396.1 36 + 236.0945 82929.5 52 + 237.0895 88945.4 56 + 242.1159 410661.3 259 + 249.0897 64999.8 41 + 250.1104 44321.7 27 + 251.1047 95377.6 60 + 253.0852 33210.9 20 + 261.0888 95561.2 60 + 263.105 141469.6 89 + 265.0853 101699.7 64 + 265.1218 132627 83 + 267.1 123239.6 77 + 275.1052 261360.3 165 + 276.1004 240093.2 151 + 277.0847 438916.6 277 + 277.1208 142604.8 90 + 278.1164 113055.3 71 + 279.1001 57293 36 + 288.101 27151.6 17 + 290.1158 213427.4 134 + 292.131 135867.4 85 + 302.1167 194862.6 123 + 304.1316 84221.8 53 + 306.1465 158020.6 99 + 316.1322 83940.9 52 + 318.147 57921.4 36 + 320.1261 63931.9 40 + 320.1659 43371.5 27 + 321.1578 343369 216 + 322.1415 256500.2 161 + 333.1592 52336.1 33 + 335.1737 271390.5 171 + 345.1581 184256.4 116 + 347.1738 1582338.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009156.txt b/Eawag/MSBNK-Eawag-EQ10009156.txt new file mode 100644 index 00000000000..4f3d687272c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009156.txt @@ -0,0 +1,146 @@ +ACCESSION: MSBNK-Eawag-EQ10009156 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.781 min +MS$FOCUSED_ION: BASE_PEAK 435.1896 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.1899 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004l-0292000000-02fb98c4af9d8429384d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0304 C2H3N2- 1 55.0302 4.35 + 65.0145 C3HN2- 1 65.0145 -0.7 + 66.0099 C2N3- 1 66.0098 1.48 + 67.0302 C3H3N2- 1 67.0302 -0.01 + 92.0505 C6H6N- 1 92.0506 -0.79 + 117.0456 C7H5N2- 1 117.0458 -1.63 + 141.0462 C9H5N2- 1 141.0458 2.61 + 144.0317 C6H2N5- 1 144.0316 0.87 + 158.0476 C7H4N5- 1 158.0472 2.14 + 168.0568 C10H6N3- 1 168.0567 0.37 + 171.0428 C7H3N6- 1 171.0425 2 + 183.0426 C8H3N6- 1 183.0425 0.54 + 183.0674 C10H7N4- 1 183.0676 -1.15 + 185.0578 C8H5N6- 1 185.0581 -1.49 + 187.0735 C8H7N6- 1 187.0738 -1.36 + 193.0521 C11H5N4- 1 193.052 0.48 + 195.0675 C11H7N4- 1 195.0676 -0.75 + 197.0587 C9H5N6- 2 197.0581 3.19 + 208.0626 C11H6N5- 1 208.0629 -1.25 + 210.0785 C11H8N5- 1 210.0785 0.09 + 220.0629 C12H6N5- 1 220.0629 0.12 + 228.0996 C10H10N7- 1 228.1003 -2.99 + 233.0586 C12H5N6- 2 233.0581 2 + 234.079 C13H8N5- 2 234.0785 2.24 + 235.0734 C12H7N6- 1 235.0738 -1.71 + 236.0945 C13H10N5- 2 236.0942 1.2 + 237.0895 C12H9N6- 1 237.0894 0.25 + 241.1076 C11H11N7- 1 241.1081 -2.25 + 242.1156 C11H12N7- 1 242.116 -1.48 + 249.0898 C13H9N6- 2 249.0894 1.72 + 250.1089 C14H12N5- 1 250.1098 -3.66 + 251.1044 C13H11N6- 1 251.1051 -2.77 + 261.0885 C14H9N6- 1 261.0894 -3.57 + 263.104 C14H11N6- 1 263.1051 -3.98 + 265.1212 C14H13N6- 2 265.1207 1.71 + 266.1173 C15H14N4O- 2 266.1173 0.06 + 275.1052 C15H11N6- 2 275.1051 0.53 + 276.1001 C14H10N7- 1 276.1003 -0.61 + 277.0846 C14H9N6O- 2 277.0843 1.14 + 277.1213 C15H13N6- 2 277.1207 1.99 + 278.1165 C14H12N7- 2 278.116 1.95 + 280.1327 C16H16N4O- 2 280.133 -1.09 + 288.1015 C17H12N4O- 2 288.1017 -0.65 + 290.1161 C15H12N7- 2 290.116 0.54 + 292.1324 C15H14N7- 2 292.1316 2.55 + 302.1157 C16H12N7- 1 302.116 -0.94 + 304.1326 C16H14N7- 2 304.1316 3.1 + 306.1472 C16H16N7- 2 306.1473 -0.08 + 318.1476 C17H16N7- 2 318.1473 0.91 + 321.1587 C16H17N8- 2 321.1582 1.66 + 335.1758 C19H21N5O- 2 335.1752 2.02 + 345.16 C20H19N5O- 1 345.1595 1.35 + 347.1739 C18H19N8- 2 347.1738 0.22 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 55.0304 29839.7 104 + 65.0145 34033.8 119 + 66.0099 23105 80 + 67.0302 111409.7 390 + 92.0505 64386.1 225 + 117.0456 92308.9 323 + 141.0462 49536.9 173 + 144.0317 39888.5 139 + 158.0476 74320.7 260 + 168.0568 96167.9 336 + 171.0428 24147.8 84 + 183.0426 75614.8 264 + 183.0674 38218.9 133 + 185.0578 127359.2 446 + 187.0735 39851 139 + 193.0521 207174.3 725 + 195.0675 113346.9 396 + 197.0587 55305.8 193 + 208.0626 166875.7 584 + 210.0785 214323.1 750 + 220.0629 161913.7 567 + 228.0996 146371.6 512 + 233.0586 45178.4 158 + 234.079 100831.3 353 + 235.0734 170127 595 + 236.0945 109194.9 382 + 237.0895 97619 341 + 241.1076 27061.9 94 + 242.1156 285224.3 999 + 249.0898 76063.4 266 + 250.1089 19790.4 69 + 251.1044 89350.8 312 + 261.0885 114473.5 400 + 263.104 126379.7 442 + 265.1212 89788.7 314 + 266.1173 33205.8 116 + 275.1052 259018.8 907 + 276.1001 229425.9 803 + 277.0846 213539.9 747 + 277.1213 68462.3 239 + 278.1165 55901.6 195 + 280.1327 31203.1 109 + 288.1015 22106 77 + 290.1161 191837.4 671 + 292.1324 57108.9 200 + 302.1157 114736 401 + 304.1326 37090.8 129 + 306.1472 21731.6 76 + 318.1476 24616.5 86 + 321.1587 233164.4 816 + 335.1758 32630.5 114 + 345.16 51762.9 181 + 347.1739 270620.3 947 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009157.txt b/Eawag/MSBNK-Eawag-EQ10009157.txt new file mode 100644 index 00000000000..5848bec1b69 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009157.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ10009157 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.781 min +MS$FOCUSED_ION: BASE_PEAK 435.1896 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.1899 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ap3-2930000000-46b5ddb7c0f0d43837aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0302 C2H3N2- 1 55.0302 0.33 + 64.0069 C3N2- 1 64.0067 2.46 + 65.0145 C3HN2- 1 65.0145 0.36 + 66.0099 C2N3- 1 66.0098 2.64 + 67.0301 C3H3N2- 1 67.0302 -1.03 + 90.0098 C4N3- 1 90.0098 -0.21 + 92.0255 C4H2N3- 1 92.0254 0.35 + 92.0506 C6H6N- 1 92.0506 -0.13 + 106.029 C4H2N4- 1 106.0285 4.46 + 116.0258 C6H2N3- 1 116.0254 3.18 + 117.0212 C5HN4- 1 117.0207 4.87 + 117.0457 C7H5N2- 1 117.0458 -0.85 + 130.0289 C6H2N4- 1 130.0285 2.79 + 131.0366 C6H3N4- 1 131.0363 1.84 + 141.0456 C9H5N2- 1 141.0458 -1.39 + 143.0369 C7H3N4- 1 143.0363 3.72 + 144.0314 C6H2N5- 1 144.0316 -1.36 + 145.0396 C6H3N5- 1 145.0394 1.62 + 156.0568 C9H6N3- 1 156.0567 0.81 + 157.0392 C7H3N5- 1 157.0394 -1.47 + 158.0478 C7H4N5- 2 158.0472 3.87 + 159.0426 C6H3N6- 1 159.0425 0.63 + 166.0417 C10H4N3- 2 166.0411 3.92 + 168.0571 C10H6N3- 1 168.0567 2.28 + 171.0428 C7H3N6- 1 171.0425 2 + 183.0429 C8H3N6- 2 183.0425 2.38 + 185.0582 C8H5N6- 1 185.0581 0.24 + 193.0518 C11H5N4- 1 193.052 -0.87 + 195.0683 C11H7N4- 2 195.0676 3.4 + 197.0588 C9H5N6- 2 197.0581 3.35 + 208.0623 C11H6N5- 1 208.0629 -2.94 + 210.0785 C11H8N5- 1 210.0785 -0.27 + 220.0623 C12H6N5- 1 220.0629 -2.52 + 228.1009 C10H10N7- 2 228.1003 2.76 + 233.0586 C12H5N6- 2 233.0581 2 + 235.0735 C12H7N6- 1 235.0738 -1.25 + 237.0898 C12H9N6- 2 237.0894 1.41 + 261.0898 C14H9N6- 2 261.0894 1.46 + 275.1048 C15H11N6- 1 275.1051 -0.91 + 276.1016 C14H10N7- 3 276.1003 4.81 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 55.0302 30338.7 133 + 64.0069 52330.2 229 + 65.0145 102477.2 449 + 66.0099 46585.3 204 + 67.0301 104115.5 456 + 90.0098 114569.1 502 + 92.0255 54209.6 237 + 92.0506 56728.6 248 + 106.029 24475.8 107 + 116.0258 77242.1 338 + 117.0212 53987 236 + 117.0457 227669 999 + 130.0289 31115 136 + 131.0366 42863.6 188 + 141.0456 90695.8 397 + 143.0369 31403.5 137 + 144.0314 100900 442 + 145.0396 38129.1 167 + 156.0568 55268.2 242 + 157.0392 28304.3 124 + 158.0478 192549.3 844 + 159.0426 66716 292 + 166.0417 68693.2 301 + 168.0571 65678.2 288 + 171.0428 70927.2 311 + 183.0429 106948 469 + 185.0582 190728.4 836 + 193.0518 153620.7 674 + 195.0683 79420.7 348 + 197.0588 113567.1 498 + 208.0623 168147.5 737 + 210.0785 73732.1 323 + 220.0623 103291.3 453 + 228.1009 43884.9 192 + 233.0586 61665.7 270 + 235.0735 118637 520 + 237.0898 33787.4 148 + 261.0898 41648.5 182 + 275.1048 35533.8 155 + 276.1016 48806.8 214 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009158.txt b/Eawag/MSBNK-Eawag-EQ10009158.txt new file mode 100644 index 00000000000..e981d16368f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009158.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Eawag-EQ10009158 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.781 min +MS$FOCUSED_ION: BASE_PEAK 435.1896 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.1899 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-6900000000-e8fbc5bba8c7840aff9f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0301 C2H3N2- 1 55.0302 -0.5 + 64.0068 C3N2- 1 64.0067 1.87 + 65.0144 C3HN2- 1 65.0145 -1.17 + 66.0099 C2N3- 1 66.0098 2.18 + 67.0304 C3H3N2- 1 67.0302 2.84 + 89.0147 C5HN2- 1 89.0145 2.38 + 90.0098 C4N3- 1 90.0098 0.04 + 92.0256 C4H2N3- 1 92.0254 2.09 + 92.0506 C6H6N- 1 92.0506 0.62 + 116.0256 C6H2N3- 1 116.0254 1.73 + 117.0205 C5HN4- 1 117.0207 -1.06 + 117.0457 C7H5N2- 1 117.0458 -0.78 + 119.0361 C5H3N4- 1 119.0363 -1.62 + 130.0284 C6H2N4- 1 130.0285 -0.85 + 131.0241 C5HN5- 1 131.0237 2.68 + 131.0365 C6H3N4- 1 131.0363 1.03 + 132.0322 C5H2N5- 1 132.0316 4.52 + 141.0461 C9H5N2- 1 141.0458 2.07 + 142.0413 C8H4N3- 1 142.0411 1.67 + 143.0366 C7H3N4- 1 143.0363 2.22 + 144.0316 C6H2N5- 1 144.0316 0.02 + 145.0398 C6H3N5- 1 145.0394 2.99 + 158.0475 C7H4N5- 1 158.0472 1.75 + 159.0429 C6H3N6- 1 159.0425 2.74 + 166.0416 C10H4N3- 2 166.0411 3.09 + 171.0433 C7H3N6- 2 171.0425 4.76 + 185.0587 C8H5N6- 2 185.0581 2.96 + 193.052 C11H5N4- 1 193.052 0.08 + 197.0586 C9H5N6- 2 197.0581 2.57 + 208.0623 C11H6N5- 1 208.0629 -2.72 + 233.0587 C12H5N6- 2 233.0581 2.65 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 55.0301 17575.3 60 + 64.0068 139816.1 479 + 65.0144 167161.6 573 + 66.0099 79977.4 274 + 67.0304 71359.8 244 + 89.0147 41554.5 142 + 90.0098 291094.5 999 + 92.0256 68322.9 234 + 92.0506 27681 94 + 116.0256 58704.5 201 + 117.0205 129830.1 445 + 117.0457 225970.1 775 + 119.0361 31567.4 108 + 130.0284 29169.6 100 + 131.0241 45770 157 + 131.0365 45091.8 154 + 132.0322 32812.7 112 + 141.0461 75599 259 + 142.0413 29394.8 100 + 143.0366 26543.6 91 + 144.0316 126311.5 433 + 145.0398 18525 63 + 158.0475 112219.8 385 + 159.0429 46761.9 160 + 166.0416 60130.7 206 + 171.0433 43961.6 150 + 185.0587 56015 192 + 193.052 64602.5 221 + 197.0586 51696.8 177 + 208.0623 39513.3 135 + 233.0587 24574.5 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009159.txt b/Eawag/MSBNK-Eawag-EQ10009159.txt new file mode 100644 index 00000000000..fc971f45c20 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009159.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10009159 +RECORD_TITLE: BI-5106; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100091 +CH$NAME: BI-5106 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H24N8O3 +CH$EXACT_MASS: 436.197136628 +CH$SMILES: OC(=O)C1=CC=CC=C1NC1=NC=NC2=C(N=C(N=C12)N1CCNCC1)N1CCOCC1 +CH$IUPAC: InChI=1S/C21H24N8O3/c30-20(31)14-3-1-2-4-15(14)25-18-16-17(23-13-24-18)19(28-9-11-32-12-10-28)27-21(26-16)29-7-5-22-6-8-29/h1-4,13,22H,5-12H2,(H,30,31)(H,23,24,25) +CH$LINK: INCHIKEY LWYNQIJUSSMHDO-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.781 min +MS$FOCUSED_ION: BASE_PEAK 435.1896 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.1899 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-9500000000-406ab66828d16e9fb3f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0066 C3N2- 1 64.0067 -0.75 + 65.0145 C3HN2- 1 65.0145 -0.34 + 66.0098 C2N3- 1 66.0098 -0.02 + 67.0303 C3H3N2- 1 67.0302 2.04 + 89.0147 C5HN2- 1 89.0145 2.55 + 90.0097 C4N3- 1 90.0098 -0.47 + 92.0258 C4H2N3- 1 92.0254 3.83 + 104.0133 C4N4- 1 104.0128 3.96 + 106.0288 C4H2N4- 1 106.0285 2.67 + 116.0254 C6H2N3- 1 116.0254 -0.37 + 117.0206 C5HN4- 1 117.0207 -0.93 + 117.0457 C7H5N2- 1 117.0458 -0.98 + 131.0242 C5HN5- 1 131.0237 3.15 + 131.0362 C6H3N4- 1 131.0363 -0.72 + 132.0315 C5H2N5- 1 132.0316 -0.22 + 141.0462 C9H5N2- 1 141.0458 2.72 + 142.0412 C8H4N3- 1 142.0411 1.24 + 144.0318 C6H2N5- 1 144.0316 1.29 + 158.047 C7H4N5- 1 158.0472 -1.24 + 166.0411 C10H4N3- 1 166.0411 -0.04 + 183.0434 C8H3N6- 2 183.0425 4.88 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 64.0066 177389.6 345 + 65.0145 178891.4 348 + 66.0098 145364.4 282 + 67.0303 35857.2 69 + 89.0147 44648.9 86 + 90.0097 513298.8 999 + 92.0258 61122.5 118 + 104.0133 28038 54 + 106.0288 36632.5 71 + 116.0254 27458.8 53 + 117.0206 124412 242 + 117.0457 152072.3 295 + 131.0242 23889.2 46 + 131.0362 33800.7 65 + 132.0315 32561.3 63 + 141.0462 25325.1 49 + 142.0412 24642.4 47 + 144.0318 61987.8 120 + 158.047 52515.5 102 + 166.0411 40392.6 78 + 183.0434 26545.2 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009301.txt b/Eawag/MSBNK-Eawag-EQ10009301.txt new file mode 100644 index 00000000000..594f820e2c9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009301.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ10009301 +RECORD_TITLE: BI-9990; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100093 +CH$NAME: BI-9990 +CH$NAME: (1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-propanamidocyclopentane-1-carboxamide +CH$NAME: cis-(1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m0/s1 +CH$LINK: PUBCHEM CID:56678756 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-DLBZAZTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.142 min +MS$FOCUSED_ION: BASE_PEAK 392.1964 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0439000000-9198e81fb92eff012f5c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 112.0756 C6H10NO+ 1 112.0757 -0.62 + 113.0592 C6H9O2+ 1 113.0597 -4.33 + 168.1018 C9H14NO2+ 1 168.1019 -0.42 + 225.1022 C14H13N2O+ 1 225.1022 -0.37 + 319.1455 C20H19N2O2+ 1 319.1441 4.28 + 392.1968 C23H26N3O3+ 1 392.1969 -0.05 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 112.0756 29331192 204 + 113.0592 1368284.6 9 + 168.1018 33862784 235 + 225.1022 57392728 399 + 319.1455 1195327.8 8 + 392.1968 143528112 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009302.txt b/Eawag/MSBNK-Eawag-EQ10009302.txt new file mode 100644 index 00000000000..cd2597d6c73 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009302.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10009302 +RECORD_TITLE: BI-9990; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100093 +CH$NAME: BI-9990 +CH$NAME: (1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-propanamidocyclopentane-1-carboxamide +CH$NAME: cis-(1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m0/s1 +CH$LINK: PUBCHEM CID:56678756 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-DLBZAZTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.142 min +MS$FOCUSED_ION: BASE_PEAK 392.1964 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0920000000-8d5279301cc3122a1a1c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0543 C5H7+ 1 67.0542 1 + 95.0492 C6H7O+ 1 95.0491 0.9 + 112.0756 C6H10NO+ 1 112.0757 -0.55 + 113.0598 C6H9O2+ 1 113.0597 0.46 + 168.1018 C9H14NO2+ 1 168.1019 -0.78 + 225.1022 C14H13N2O+ 1 225.1022 -0.24 + 319.1441 C20H19N2O2+ 1 319.1441 -0.02 + 392.1963 C23H26N3O3+ 1 392.1969 -1.45 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 67.0543 2412982.2 12 + 95.0492 1211492.8 6 + 112.0756 199730336 999 + 113.0598 4392920 21 + 168.1018 11829951 59 + 225.1022 53987016 270 + 319.1441 6270471 31 + 392.1963 1606098 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009303.txt b/Eawag/MSBNK-Eawag-EQ10009303.txt new file mode 100644 index 00000000000..ba6c243c0f4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009303.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10009303 +RECORD_TITLE: BI-9990; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100093 +CH$NAME: BI-9990 +CH$NAME: (1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-propanamidocyclopentane-1-carboxamide +CH$NAME: cis-(1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m0/s1 +CH$LINK: PUBCHEM CID:56678756 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-DLBZAZTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.142 min +MS$FOCUSED_ION: BASE_PEAK 392.1964 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0910000000-82f4ab347776970fd9c4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -1.5 + 69.0699 C5H9+ 1 69.0699 0.76 + 95.0491 C6H7O+ 1 95.0491 -0.95 + 112.0756 C6H10NO+ 1 112.0757 -0.96 + 113.0597 C6H9O2+ 1 113.0597 -0.48 + 113.0794 CH11N3O3+ 1 113.0795 -1.05 + 223.0869 C14H11N2O+ 1 223.0866 1.24 + 225.1021 C14H13N2O+ 1 225.1022 -0.44 + 251.0814 C15H11N2O2+ 1 251.0815 -0.59 + 319.1441 C20H19N2O2+ 1 319.1441 0.07 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 67.0541 2719308 14 + 69.0699 1092961.2 5 + 95.0491 1389193.1 7 + 112.0756 192422320 999 + 113.0597 1152815.9 5 + 113.0794 897829.1 4 + 223.0869 1708871.4 8 + 225.1021 31125468 161 + 251.0814 2582573 13 + 319.1441 4547602 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009304.txt b/Eawag/MSBNK-Eawag-EQ10009304.txt new file mode 100644 index 00000000000..f158ea98a62 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009304.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ10009304 +RECORD_TITLE: BI-9990; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100093 +CH$NAME: BI-9990 +CH$NAME: (1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-propanamidocyclopentane-1-carboxamide +CH$NAME: cis-(1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m0/s1 +CH$LINK: PUBCHEM CID:56678756 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-DLBZAZTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.142 min +MS$FOCUSED_ION: BASE_PEAK 392.1964 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0910000000-961afb0e580b44ca2e76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0334 C3H5O+ 1 57.0335 -2.1 + 67.0541 C5H7+ 1 67.0542 -1.39 + 69.0698 C5H9+ 1 69.0699 -0.68 + 84.0445 C4H6NO+ 1 84.0444 1.87 + 84.0807 C5H10N+ 1 84.0808 -0.77 + 95.0489 C6H7O+ 1 95.0491 -2.31 + 112.0756 C6H10NO+ 1 112.0757 -0.89 + 113.0794 CH11N3O3+ 1 113.0795 -1.19 + 210.079 C13H10N2O+ 1 210.0788 1.31 + 223.0865 C14H11N2O+ 1 223.0866 -0.33 + 225.102 C14H13N2O+ 1 225.1022 -0.98 + 236.0578 C14H8N2O2+ 1 236.058 -1.09 + 251.082 C15H11N2O2+ 1 251.0815 1.96 + 319.1439 C20H19N2O2+ 1 319.1441 -0.79 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 57.0334 928099.7 4 + 67.0541 4156632 20 + 69.0698 5649574.5 27 + 84.0445 837321.6 4 + 84.0807 577309.1 2 + 95.0489 749721.5 3 + 112.0756 202288784 999 + 113.0794 1784588.1 8 + 210.079 2039714.6 10 + 223.0865 7870109 38 + 225.102 26252876 129 + 236.0578 1167644.5 5 + 251.082 1217920.4 6 + 319.1439 1698295.9 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009305.txt b/Eawag/MSBNK-Eawag-EQ10009305.txt new file mode 100644 index 00000000000..24dee492335 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009305.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ10009305 +RECORD_TITLE: BI-9990; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100093 +CH$NAME: BI-9990 +CH$NAME: (1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-propanamidocyclopentane-1-carboxamide +CH$NAME: cis-(1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m0/s1 +CH$LINK: PUBCHEM CID:56678756 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-DLBZAZTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.142 min +MS$FOCUSED_ION: BASE_PEAK 392.1964 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-1910000000-185b3fe6277558a888c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0334 C3H5O+ 1 57.0335 -1.23 + 67.0542 C5H7+ 1 67.0542 -1.05 + 69.0698 C5H9+ 1 69.0699 -0.68 + 84.0442 C4H6NO+ 1 84.0444 -2.76 + 84.0805 C5H10N+ 1 84.0808 -3.31 + 94.0651 C6H8N+ 1 94.0651 -0.3 + 95.0491 C6H7O+ 1 95.0491 -0.71 + 112.0756 C6H10NO+ 1 112.0757 -1.03 + 113.079 CH11N3O3+ 1 113.0795 -4.02 + 132.0678 C8H8N2+ 1 132.0682 -3.15 + 210.0785 C13H10N2O+ 1 210.0788 -1.31 + 223.0865 C14H11N2O+ 1 223.0866 -0.26 + 225.1021 C14H13N2O+ 1 225.1022 -0.71 + 236.0577 C14H8N2O2+ 1 236.058 -1.48 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 57.0334 1179107.4 7 + 67.0542 7729726 49 + 69.0698 16272751 103 + 84.0442 2820303 17 + 84.0805 964048.4 6 + 94.0651 1218056.6 7 + 95.0491 1300061.1 8 + 112.0756 157158528 999 + 113.079 918677.2 5 + 132.0678 2131870.5 13 + 210.0785 5530470 35 + 223.0865 7228302.5 45 + 225.1021 14397688 91 + 236.0577 2336945 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009306.txt b/Eawag/MSBNK-Eawag-EQ10009306.txt new file mode 100644 index 00000000000..7be7d51ad82 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009306.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ10009306 +RECORD_TITLE: BI-9990; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100093 +CH$NAME: BI-9990 +CH$NAME: (1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-propanamidocyclopentane-1-carboxamide +CH$NAME: cis-(1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m0/s1 +CH$LINK: PUBCHEM CID:56678756 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-DLBZAZTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.142 min +MS$FOCUSED_ION: BASE_PEAK 392.1964 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-3910000000-78a8b618dd7e1aea9143 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0335 C3H5O+ 1 57.0335 -0.23 + 65.0385 C5H5+ 1 65.0386 -1.56 + 67.0541 C5H7+ 1 67.0542 -1.16 + 69.0698 C5H9+ 1 69.0699 -1.12 + 84.0443 C4H6NO+ 1 84.0444 -1.4 + 84.0807 C5H10N+ 1 84.0808 -0.96 + 94.0652 C6H8N+ 1 94.0651 1.24 + 95.0492 C6H7O+ 1 95.0491 0.1 + 112.0756 C6H10NO+ 1 112.0757 -0.89 + 113.0789 CH11N3O3+ 1 113.0795 -4.9 + 131.0604 C8H7N2+ 1 131.0604 -0.16 + 132.0681 C8H8N2+ 1 132.0682 -0.84 + 183.0679 C12H9NO+ 1 183.0679 0.09 + 195.068 C13H9NO+ 1 195.0679 0.8 + 210.0786 C13H10N2O+ 1 210.0788 -0.94 + 223.0864 C14H11N2O+ 1 223.0866 -0.88 + 225.1019 C14H13N2O+ 1 225.1022 -1.53 + 236.058 C14H8N2O2+ 1 236.058 0.07 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 57.0335 1450243.5 12 + 65.0385 1390203.1 12 + 67.0541 9565836 83 + 69.0698 26411794 231 + 84.0443 4616708 40 + 84.0807 1282177.2 11 + 94.0652 2128407.8 18 + 95.0492 1184621.9 10 + 112.0756 113792744 999 + 113.0789 686083.9 6 + 131.0604 1106926 9 + 132.0681 3007085.5 26 + 183.0679 1870222.4 16 + 195.068 1176573.8 10 + 210.0786 7442065 65 + 223.0864 4452805.5 39 + 225.1019 5888943 51 + 236.058 2542652 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009307.txt b/Eawag/MSBNK-Eawag-EQ10009307.txt new file mode 100644 index 00000000000..dea0e788012 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009307.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10009307 +RECORD_TITLE: BI-9990; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100093 +CH$NAME: BI-9990 +CH$NAME: (1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-propanamidocyclopentane-1-carboxamide +CH$NAME: cis-(1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m0/s1 +CH$LINK: PUBCHEM CID:56678756 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-DLBZAZTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.142 min +MS$FOCUSED_ION: BASE_PEAK 392.1964 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02t9-9700000000-2de4a5537dc4eeb62229 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.82 + 57.0335 C3H5O+ 1 57.0335 0.37 + 65.0385 C5H5+ 1 65.0386 -0.5 + 67.0542 C5H7+ 1 67.0542 -0.93 + 69.0698 C5H9+ 1 69.0699 -0.79 + 77.0386 C6H5+ 1 77.0386 0.19 + 84.0443 C4H6NO+ 1 84.0444 -0.49 + 84.0807 C5H10N+ 1 84.0808 -0.5 + 94.0652 C6H8N+ 1 94.0651 0.26 + 95.0488 C6H7O+ 1 95.0491 -3.84 + 112.0756 C6H10NO+ 1 112.0757 -0.62 + 131.0605 C8H7N2+ 1 131.0604 1.12 + 132.068 C8H8N2+ 1 132.0682 -1.53 + 139.0539 C11H7+ 1 139.0542 -2.1 + 140.0492 C10H6N+ 1 140.0495 -1.62 + 154.0653 C11H8N+ 1 154.0651 1.28 + 179.0603 C12H7N2+ 1 179.0604 -0.42 + 181.0762 C12H9N2+ 1 181.076 0.87 + 182.0837 C12H10N2+ 1 182.0838 -0.79 + 183.0678 C12H9NO+ 1 183.0679 -0.58 + 210.0791 C13H10N2O+ 1 210.0788 1.38 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 56.0495 855081.9 21 + 57.0335 994268.3 25 + 65.0385 5071885.5 127 + 67.0542 14759802 371 + 69.0698 30429950 765 + 77.0386 783888.2 19 + 84.0443 9550597 240 + 84.0807 1339793.6 33 + 94.0652 2802593.5 70 + 95.0488 1676025.1 42 + 112.0756 39704412 999 + 131.0605 2665659 67 + 132.068 1079615 27 + 139.0539 1096580.2 27 + 140.0492 897073.3 22 + 154.0653 1592700.4 40 + 179.0603 927648.2 23 + 181.0762 780333.6 19 + 182.0837 1136248.2 28 + 183.0678 4285160.5 107 + 210.0791 2189010.2 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009308.txt b/Eawag/MSBNK-Eawag-EQ10009308.txt new file mode 100644 index 00000000000..2eb661ff405 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009308.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ10009308 +RECORD_TITLE: BI-9990; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100093 +CH$NAME: BI-9990 +CH$NAME: (1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-propanamidocyclopentane-1-carboxamide +CH$NAME: cis-(1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m0/s1 +CH$LINK: PUBCHEM CID:56678756 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-DLBZAZTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.142 min +MS$FOCUSED_ION: BASE_PEAK 392.1964 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9200000000-011cba76697839ff9cf3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.08 + 63.0229 C5H3+ 1 63.0229 -0.35 + 64.0309 C5H4+ 1 64.0308 1.69 + 65.0385 C5H5+ 1 65.0386 -1.2 + 67.0541 C5H7+ 1 67.0542 -1.27 + 69.0698 C5H9+ 1 69.0699 -1.23 + 77.0386 C6H5+ 1 77.0386 0.48 + 84.0443 C4H6NO+ 1 84.0444 -0.95 + 84.0806 C5H10N+ 1 84.0808 -1.86 + 91.0414 C6H5N+ 1 91.0417 -2.98 + 92.0257 C6H4O+ 1 92.0257 0.54 + 94.0651 C6H8N+ 1 94.0651 -0.22 + 95.0492 C6H7O+ 1 95.0491 1.06 + 112.0756 C6H10NO+ 1 112.0757 -0.55 + 131.0603 C8H7N2+ 1 131.0604 -0.62 + 139.0539 C11H7+ 1 139.0542 -2.65 + 140.0498 C10H6N+ 1 140.0495 2.08 + 154.065 C11H8N+ 1 154.0651 -1.09 + 166.0653 C12H8N+ 1 166.0651 1.17 + 183.0676 C12H9NO+ 1 183.0679 -1.49 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 56.0494 2161239.2 168 + 63.0229 2187925 170 + 64.0309 992716.4 77 + 65.0385 6534518.5 509 + 67.0541 12804644 999 + 69.0698 11053393 862 + 77.0386 827223 64 + 84.0443 7274423.5 567 + 84.0806 564912.3 44 + 91.0414 562920.6 43 + 92.0257 830358.7 64 + 94.0651 1038877.4 81 + 95.0492 1416612.2 110 + 112.0756 5625706.5 438 + 131.0603 2030553.9 158 + 139.0539 2068355.9 161 + 140.0498 1422916.1 111 + 154.065 2798135.5 218 + 166.0653 548804.4 42 + 183.0676 1226457.5 95 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009309.txt b/Eawag/MSBNK-Eawag-EQ10009309.txt new file mode 100644 index 00000000000..54fbd2126bb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009309.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10009309 +RECORD_TITLE: BI-9990; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100093 +CH$NAME: BI-9990 +CH$NAME: (1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-propanamidocyclopentane-1-carboxamide +CH$NAME: cis-(1S,3R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-methyl-3-(propanoylamino)cyclopentane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O3 +CH$EXACT_MASS: 391.18959166 +CH$SMILES: CCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)N(C)C1=CC=C(C=C1)C1=NC2=C(O1)C=CC=C2 +CH$IUPAC: InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m0/s1 +CH$LINK: PUBCHEM CID:56678756 +CH$LINK: INCHIKEY YNFDIGJKJPNFFD-DLBZAZTESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-421 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.142 min +MS$FOCUSED_ION: BASE_PEAK 392.1964 +MS$FOCUSED_ION: PRECURSOR_M/Z 392.1969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-9d3639790d19842b1c89 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.28 + 56.0494 C3H6N+ 1 56.0495 -1.08 + 63.0229 C5H3+ 1 63.0229 -0.11 + 64.0308 C5H4+ 1 64.0308 0.5 + 65.0385 C5H5+ 1 65.0386 -0.62 + 67.0542 C5H7+ 1 67.0542 -0.59 + 69.0698 C5H9+ 1 69.0699 -0.57 + 77.0387 C6H5+ 1 77.0386 1.57 + 84.0443 C4H6NO+ 1 84.0444 -0.76 + 91.0418 C6H5N+ 1 91.0417 1.79 + 95.0492 C6H7O+ 1 95.0491 0.42 + 131.0607 C8H7N2+ 1 131.0604 2.64 + 139.0542 C11H7+ 1 139.0542 -0.02 + 140.0494 C10H6N+ 1 140.0495 -0.31 + 154.0651 C11H8N+ 1 154.0651 -0.2 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 51.0229 690343.4 77 + 56.0494 2195818.2 245 + 63.0229 5067870 566 + 64.0308 1426836.1 159 + 65.0385 5895550 658 + 67.0542 8937661 999 + 69.0698 3198921 357 + 77.0387 815981 91 + 84.0443 3440749.2 384 + 91.0418 693426.1 77 + 95.0492 1498309.6 167 + 131.0607 911047.9 101 + 139.0542 1438595.9 160 + 140.0494 857101.8 95 + 154.0651 1528513.8 170 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009401.txt b/Eawag/MSBNK-Eawag-EQ10009401.txt new file mode 100644 index 00000000000..ec567d9195d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009401.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10009401 +RECORD_TITLE: BI-0309; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100094 +CH$NAME: BI-0309 +CH$NAME: 6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-N-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN6O4 +CH$EXACT_MASS: 492.1921315 +CH$SMILES: CN1C(C)=NC2=C1C1=C(N=C2)N(CC(=O)N2CC(C)(F)C2)C(=O)C(=C1)C(=O)NCC1=CC=C(O)C=C1 +CH$IUPAC: InChI=1S/C25H25FN6O4/c1-14-29-19-10-27-22-17(21(19)30(14)3)8-18(23(35)28-9-15-4-6-16(33)7-5-15)24(36)32(22)11-20(34)31-12-25(2,26)13-31/h4-8,10,33H,9,11-13H2,1-3H3,(H,28,35) +CH$LINK: PUBCHEM CID:172874623 +CH$LINK: INCHIKEY JNHFLEUCJHKAOX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.530 min +MS$FOCUSED_ION: BASE_PEAK 493.199 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.1994 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0020900000-cc32caca8273c2c8f502 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 298.0934 C14H12N5O3+ 3 298.0935 -0.26 + 299.0951 C17H14FNO3+ 3 299.0952 -0.52 + 404.1354 C21H18N5O4+ 1 404.1353 0.17 + 405.138 C25H16FN5+ 2 405.1384 -1.06 + 493.1996 C25H26FN6O4+ 1 493.1994 0.39 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 298.0934 91026400 310 + 299.0951 2483059.5 8 + 404.1354 292668096 999 + 405.138 14385147 49 + 493.1996 59070492 201 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009402.txt b/Eawag/MSBNK-Eawag-EQ10009402.txt new file mode 100644 index 00000000000..2a6b78e36b7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009402.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10009402 +RECORD_TITLE: BI-0309; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100094 +CH$NAME: BI-0309 +CH$NAME: 6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-N-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN6O4 +CH$EXACT_MASS: 492.1921315 +CH$SMILES: CN1C(C)=NC2=C1C1=C(N=C2)N(CC(=O)N2CC(C)(F)C2)C(=O)C(=C1)C(=O)NCC1=CC=C(O)C=C1 +CH$IUPAC: InChI=1S/C25H25FN6O4/c1-14-29-19-10-27-22-17(21(19)30(14)3)8-18(23(35)28-9-15-4-6-16(33)7-5-15)24(36)32(22)11-20(34)31-12-25(2,26)13-31/h4-8,10,33H,9,11-13H2,1-3H3,(H,28,35) +CH$LINK: PUBCHEM CID:172874623 +CH$LINK: INCHIKEY JNHFLEUCJHKAOX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.530 min +MS$FOCUSED_ION: BASE_PEAK 493.199 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.1994 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udj-0063900000-9d7acdae92fab36d35c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0491 C7H7O+ 2 107.0491 -0.03 + 270.0986 C13H12N5O2+ 3 270.0986 0.25 + 288.1097 C13H14N5O3+ 3 288.1091 1.95 + 298.0935 C14H12N5O3+ 3 298.0935 0.05 + 299.097 C20H12FN2+ 1 299.0979 -3.05 + 376.1405 C20H18N5O3+ 3 376.1404 0.13 + 377.1415 C23H20FNO3+ 3 377.1422 -1.77 + 387.1565 C21H19N6O2+ 3 387.1564 0.26 + 394.1506 C20H20N5O4+ 1 394.151 -1 + 404.1355 C21H18N5O4+ 1 404.1353 0.4 + 405.1389 C25H16FN5+ 2 405.1384 1.2 + 408.167 C21H22N5O4+ 1 408.1666 0.95 + 493.2 C25H26FN6O4+ 1 493.1994 1.13 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 107.0491 8034761 35 + 270.0986 11141998 49 + 288.1097 1469688.8 6 + 298.0935 166316032 741 + 299.097 4772979 21 + 376.1405 74194144 330 + 377.1415 3331487.2 14 + 387.1565 5112655.5 22 + 394.1506 6843123.5 30 + 404.1355 223980896 999 + 405.1389 9498335 42 + 408.167 1710108.8 7 + 493.2 29810218 132 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009403.txt b/Eawag/MSBNK-Eawag-EQ10009403.txt new file mode 100644 index 00000000000..4f42a59bfa1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009403.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10009403 +RECORD_TITLE: BI-0309; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100094 +CH$NAME: BI-0309 +CH$NAME: 6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-N-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN6O4 +CH$EXACT_MASS: 492.1921315 +CH$SMILES: CN1C(C)=NC2=C1C1=C(N=C2)N(CC(=O)N2CC(C)(F)C2)C(=O)C(=C1)C(=O)NCC1=CC=C(O)C=C1 +CH$IUPAC: InChI=1S/C25H25FN6O4/c1-14-29-19-10-27-22-17(21(19)30(14)3)8-18(23(35)28-9-15-4-6-16(33)7-5-15)24(36)32(22)11-20(34)31-12-25(2,26)13-31/h4-8,10,33H,9,11-13H2,1-3H3,(H,28,35) +CH$LINK: PUBCHEM CID:172874623 +CH$LINK: INCHIKEY JNHFLEUCJHKAOX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.530 min +MS$FOCUSED_ION: BASE_PEAK 493.199 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.1994 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05i4-0192000000-e1c2df642ef60f6c62cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0491 C7H7O+ 2 107.0491 -0.24 + 108.0525 C2H8N2O3+ 1 108.0529 -4.23 + 226.1087 C12H12N5+ 1 226.1087 -0.22 + 227.0929 C12H11N4O+ 2 227.0927 0.62 + 240.0882 C9H11FN5O2+ 3 240.0891 -3.93 + 241.0716 C12H9N4O2+ 1 241.072 -1.8 + 255.088 C13H11N4O2+ 3 255.0877 1.34 + 258.0979 C12H12N5O2+ 1 258.0986 -2.35 + 259.0825 C12H11N4O3+ 2 259.0826 -0.13 + 270.0986 C13H12N5O2+ 3 270.0986 0.25 + 273.0983 C13H13N4O3+ 3 273.0982 0.36 + 288.109 C13H14N5O3+ 2 288.1091 -0.38 + 298.0934 C14H12N5O3+ 3 298.0935 -0.26 + 299.0957 C17H14FNO3+ 1 299.0952 1.73 + 302.1253 C14H16N5O3+ 3 302.1248 1.71 + 372.1467 C20H21FN2O4+ 4 372.148 -3.57 + 376.1404 C20H18N5O3+ 3 376.1404 -0.03 + 377.1429 C23H20FNO3+ 1 377.1422 1.87 + 387.157 C21H19N6O2+ 4 387.1564 1.44 + 394.1507 C20H20N5O4+ 1 394.151 -0.77 + 404.136 C21H18N5O4+ 1 404.1353 1.61 + 408.1676 C21H22N5O4+ 2 408.1666 2.45 + 493.1984 C25H26FN6O4+ 1 493.1994 -2.02 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 107.0491 54025160 469 + 108.0525 1171915.8 10 + 226.1087 837965.1 7 + 227.0929 3851233.2 33 + 240.0882 40144368 348 + 241.0716 18920786 164 + 255.088 9750922 84 + 258.0979 5731463 49 + 259.0825 28236822 245 + 270.0986 114974960 999 + 273.0983 8122368 70 + 288.109 14351316 124 + 298.0934 75774616 658 + 299.0957 2469761.5 21 + 302.1253 3109664 27 + 372.1467 1696916.8 14 + 376.1404 73777376 641 + 377.1429 4398718 38 + 387.157 2417289.5 21 + 394.1507 7516651.5 65 + 404.136 13788471 119 + 408.1676 1914183.8 16 + 493.1984 10085897 87 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009404.txt b/Eawag/MSBNK-Eawag-EQ10009404.txt new file mode 100644 index 00000000000..93a0ebc9845 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009404.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10009404 +RECORD_TITLE: BI-0309; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100094 +CH$NAME: BI-0309 +CH$NAME: 6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-N-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN6O4 +CH$EXACT_MASS: 492.1921315 +CH$SMILES: CN1C(C)=NC2=C1C1=C(N=C2)N(CC(=O)N2CC(C)(F)C2)C(=O)C(=C1)C(=O)NCC1=CC=C(O)C=C1 +CH$IUPAC: InChI=1S/C25H25FN6O4/c1-14-29-19-10-27-22-17(21(19)30(14)3)8-18(23(35)28-9-15-4-6-16(33)7-5-15)24(36)32(22)11-20(34)31-12-25(2,26)13-31/h4-8,10,33H,9,11-13H2,1-3H3,(H,28,35) +CH$LINK: PUBCHEM CID:172874623 +CH$LINK: INCHIKEY JNHFLEUCJHKAOX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.530 min +MS$FOCUSED_ION: BASE_PEAK 493.199 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.1994 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4l-0490000000-1e285dae4370c900c7e0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0491 C7H7O+ 2 107.0491 -0.1 + 108.0526 C2H8N2O3+ 1 108.0529 -2.82 + 185.083 C10H9N4+ 3 185.0822 4.65 + 187.0972 C10H11N4+ 2 187.0978 -3.2 + 197.0825 C8H10FN4O+ 2 197.0833 -4.12 + 199.0984 C11H11N4+ 3 199.0978 2.84 + 200.1058 C11H12N4+ 2 200.1056 1.01 + 212.0927 C11H10N5+ 2 212.0931 -1.63 + 213.0768 C11H9N4O+ 1 213.0771 -1.58 + 215.0921 C11H11N4O+ 1 215.0927 -3.17 + 225.0769 C12H9N4O+ 1 225.0771 -1.03 + 227.0926 C12H11N4O+ 1 227.0927 -0.79 + 231.0876 C11H11N4O2+ 1 231.0877 -0.42 + 240.088 C9H11FN5O2+ 2 240.0891 -4.51 + 241.0714 C12H9N4O2+ 1 241.072 -2.49 + 242.104 C12H12N5O+ 3 242.1036 1.67 + 255.0876 C13H11N4O2+ 2 255.0877 -0.33 + 258.0988 C12H12N5O2+ 3 258.0986 0.96 + 259.0826 C12H11N4O3+ 2 259.0826 -0.01 + 260.0854 C15H13FO3+ 1 260.0843 4.26 + 270.0987 C13H12N5O2+ 3 270.0986 0.59 + 273.0981 C13H13N4O3+ 2 273.0982 -0.42 + 288.1092 C13H14N5O3+ 3 288.1091 0.26 + 298.0934 C14H12N5O3+ 3 298.0935 -0.26 + 302.1245 C14H16N5O3+ 2 302.1248 -1.01 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 107.0491 125428328 999 + 108.0526 3178907 25 + 185.083 2197794.5 17 + 187.0972 3154794.2 25 + 197.0825 3531807 28 + 199.0984 5236138 41 + 200.1058 3523631 28 + 212.0927 4625472 36 + 213.0768 5746132.5 45 + 215.0921 4094427.2 32 + 225.0769 3356181 26 + 227.0926 6434852.5 51 + 231.0876 907956.3 7 + 240.088 67779976 539 + 241.0714 44687092 355 + 242.104 1442828.6 11 + 255.0876 13639866 108 + 258.0988 3050654.8 24 + 259.0826 73677488 586 + 260.0854 4332193 34 + 270.0987 46510816 370 + 273.0981 11280444 89 + 288.1092 7271495 57 + 298.0934 18253048 145 + 302.1245 1560453 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009405.txt b/Eawag/MSBNK-Eawag-EQ10009405.txt new file mode 100644 index 00000000000..f78fb431215 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009405.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10009405 +RECORD_TITLE: BI-0309; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100094 +CH$NAME: BI-0309 +CH$NAME: 6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-N-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN6O4 +CH$EXACT_MASS: 492.1921315 +CH$SMILES: CN1C(C)=NC2=C1C1=C(N=C2)N(CC(=O)N2CC(C)(F)C2)C(=O)C(=C1)C(=O)NCC1=CC=C(O)C=C1 +CH$IUPAC: InChI=1S/C25H25FN6O4/c1-14-29-19-10-27-22-17(21(19)30(14)3)8-18(23(35)28-9-15-4-6-16(33)7-5-15)24(36)32(22)11-20(34)31-12-25(2,26)13-31/h4-8,10,33H,9,11-13H2,1-3H3,(H,28,35) +CH$LINK: PUBCHEM CID:172874623 +CH$LINK: INCHIKEY JNHFLEUCJHKAOX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.530 min +MS$FOCUSED_ION: BASE_PEAK 493.199 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.1994 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0980000000-c7a915a1b4064b52da8a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 2 77.0386 -0.31 + 95.0493 C6H7O+ 2 95.0491 1.94 + 107.0491 C7H7O+ 2 107.0491 -0.03 + 108.0526 C2H8N2O3+ 1 108.0529 -2.96 + 158.0715 C9H8N3+ 2 158.0713 1.15 + 185.082 C10H9N4+ 1 185.0822 -0.79 + 187.0981 C10H11N4+ 2 187.0978 1.45 + 188.0821 C10H10N3O+ 3 188.0818 1.65 + 197.0829 C8H10FN4O+ 3 197.0833 -2.34 + 199.0979 C11H11N4+ 1 199.0978 0.15 + 200.1054 C11H12N4+ 1 200.1056 -1.28 + 212.0933 C11H10N5+ 2 212.0931 0.96 + 213.0769 C11H9N4O+ 1 213.0771 -0.72 + 215.0929 C11H11N4O+ 2 215.0927 0.59 + 225.077 C12H9N4O+ 1 225.0771 -0.42 + 226.1089 C12H12N5+ 2 226.1087 0.65 + 227.0928 C12H11N4O+ 2 227.0927 0.28 + 231.0876 C11H11N4O2+ 1 231.0877 -0.29 + 240.088 C9H11FN5O2+ 2 240.0891 -4.51 + 241.0714 C12H9N4O2+ 1 241.072 -2.3 + 255.0872 C13H11N4O2+ 1 255.0877 -1.77 + 259.0827 C12H11N4O3+ 3 259.0826 0.34 + 270.0987 C13H12N5O2+ 3 270.0986 0.59 + 273.0986 C13H13N4O3+ 3 273.0982 1.26 + 298.093 C14H12N5O3+ 1 298.0935 -1.48 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 77.0386 3541457.8 24 + 95.0493 2095078.9 14 + 107.0491 145925408 999 + 108.0526 1943364.2 13 + 158.0715 7174457 49 + 185.082 22682280 155 + 187.0981 2288716.8 15 + 188.0821 3327888.2 22 + 197.0829 18181418 124 + 199.0979 14314586 97 + 200.1054 3714443.2 25 + 212.0933 16984732 116 + 213.0769 25588386 175 + 215.0929 10867762 74 + 225.077 2867869.8 19 + 226.1089 1807843.9 12 + 227.0928 4067618 27 + 231.0876 5533369 37 + 240.088 51397340 351 + 241.0714 24177772 165 + 255.0872 7752215.5 53 + 259.0827 42611040 291 + 270.0987 4428222 30 + 273.0986 4417576 30 + 298.093 5562937 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009406.txt b/Eawag/MSBNK-Eawag-EQ10009406.txt new file mode 100644 index 00000000000..eb6ad096843 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009406.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10009406 +RECORD_TITLE: BI-0309; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100094 +CH$NAME: BI-0309 +CH$NAME: 6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-N-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN6O4 +CH$EXACT_MASS: 492.1921315 +CH$SMILES: CN1C(C)=NC2=C1C1=C(N=C2)N(CC(=O)N2CC(C)(F)C2)C(=O)C(=C1)C(=O)NCC1=CC=C(O)C=C1 +CH$IUPAC: InChI=1S/C25H25FN6O4/c1-14-29-19-10-27-22-17(21(19)30(14)3)8-18(23(35)28-9-15-4-6-16(33)7-5-15)24(36)32(22)11-20(34)31-12-25(2,26)13-31/h4-8,10,33H,9,11-13H2,1-3H3,(H,28,35) +CH$LINK: PUBCHEM CID:172874623 +CH$LINK: INCHIKEY JNHFLEUCJHKAOX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.530 min +MS$FOCUSED_ION: BASE_PEAK 493.199 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.1994 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0930000000-f66ef8a811c3681bbf6c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.62 + 77.0385 C6H5+ 2 77.0386 -1.1 + 79.0542 C6H7+ 2 79.0542 0.08 + 95.0491 C6H7O+ 2 95.0491 -0.79 + 105.0448 C6H5N2+ 2 105.0447 0.27 + 107.0491 C7H7O+ 2 107.0491 -0.03 + 108.0526 C2H8N2O3+ 1 108.0529 -3.46 + 117.0442 C2H4FN5+ 2 117.0445 -3.13 + 129.0454 C8H5N2+ 2 129.0447 4.9 + 143.0603 C9H7N2+ 2 143.0604 -0.46 + 144.0555 C8H6N3+ 2 144.0556 -0.85 + 156.056 C9H6N3+ 3 156.0556 2.51 + 157.0636 C9H7N3+ 2 157.0634 1.05 + 158.0712 C9H8N3+ 2 158.0713 -0.39 + 171.0661 C9H7N4+ 1 171.0665 -2.21 + 184.0749 C10H8N4+ 3 184.0743 2.84 + 185.0821 C10H9N4+ 1 185.0822 -0.38 + 187.0975 C10H11N4+ 1 187.0978 -1.73 + 188.0822 C10H10N3O+ 3 188.0818 1.89 + 195.0662 C11H7N4+ 1 195.0665 -1.78 + 197.0841 C8H10FN4O+ 3 197.0833 3.85 + 198.089 C10H14O4+ 2 198.0887 1.5 + 199.0979 C11H11N4+ 1 199.0978 0.23 + 212.0933 C11H10N5+ 2 212.0931 1.18 + 213.0768 C11H9N4O+ 1 213.0771 -1.44 + 215.0923 C11H11N4O+ 1 215.0927 -1.97 + 222.0774 C12H8N5+ 1 222.0774 -0.21 + 227.0931 C12H11N4O+ 3 227.0927 1.7 + 231.0872 C11H11N4O2+ 1 231.0877 -2.07 + 240.0881 C9H11FN5O2+ 2 240.0891 -4.19 + 241.0712 C12H9N4O2+ 1 241.072 -3.13 + 242.1039 C12H12N5O+ 3 242.1036 1.1 + 259.0827 C12H11N4O3+ 3 259.0826 0.46 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 53.0387 1425187.5 11 + 77.0385 8577907 67 + 79.0542 6997673 54 + 95.0491 6709628.5 52 + 105.0448 3376733.5 26 + 107.0491 127619368 999 + 108.0526 2448410 19 + 117.0442 1621446.5 12 + 129.0454 1288459.8 10 + 143.0603 1051493.6 8 + 144.0555 3422153.8 26 + 156.056 2155534 16 + 157.0636 1018979.4 7 + 158.0712 17140710 134 + 171.0661 2135180.2 16 + 184.0749 2425953.8 18 + 185.0821 37839352 296 + 187.0975 1651779.1 12 + 188.0822 8900345 69 + 195.0662 2300117.5 18 + 197.0841 18862910 147 + 198.089 1475846.5 11 + 199.0979 15394456 120 + 212.0933 20198640 158 + 213.0768 19426166 152 + 215.0923 6416786 50 + 222.0774 3818144.2 29 + 227.0931 1140274 8 + 231.0872 4016321.8 31 + 240.0881 17793070 139 + 241.0712 5646591.5 44 + 242.1039 1748338.1 13 + 259.0827 8774556 68 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009407.txt b/Eawag/MSBNK-Eawag-EQ10009407.txt new file mode 100644 index 00000000000..1e98674c78d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009407.txt @@ -0,0 +1,144 @@ +ACCESSION: MSBNK-Eawag-EQ10009407 +RECORD_TITLE: BI-0309; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100094 +CH$NAME: BI-0309 +CH$NAME: 6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-N-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN6O4 +CH$EXACT_MASS: 492.1921315 +CH$SMILES: CN1C(C)=NC2=C1C1=C(N=C2)N(CC(=O)N2CC(C)(F)C2)C(=O)C(=C1)C(=O)NCC1=CC=C(O)C=C1 +CH$IUPAC: InChI=1S/C25H25FN6O4/c1-14-29-19-10-27-22-17(21(19)30(14)3)8-18(23(35)28-9-15-4-6-16(33)7-5-15)24(36)32(22)11-20(34)31-12-25(2,26)13-31/h4-8,10,33H,9,11-13H2,1-3H3,(H,28,35) +CH$LINK: PUBCHEM CID:172874623 +CH$LINK: INCHIKEY JNHFLEUCJHKAOX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.530 min +MS$FOCUSED_ION: BASE_PEAK 493.199 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.1994 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-3900000000-59d58716268b961a2b47 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.62 + 55.0179 C3H3O+ 1 55.0178 1.01 + 63.023 C5H3+ 2 63.0229 1.16 + 67.0291 C3H3N2+ 1 67.0291 0.06 + 77.0386 C6H5+ 2 77.0386 -0.31 + 78.0338 C5H4N+ 2 78.0338 -0.42 + 79.0542 C6H7+ 2 79.0542 -0.5 + 81.0334 C5H5O+ 2 81.0335 -0.67 + 88.0183 C6H2N+ 2 88.0182 1.57 + 89.0387 C7H5+ 2 89.0386 1.3 + 90.0338 C6H4N+ 2 90.0338 -0.25 + 92.0492 C6H6N+ 2 92.0495 -2.67 + 95.0491 C6H7O+ 2 95.0491 -0.55 + 96.0441 FH5N4O+ 2 96.0442 -0.88 + 102.0341 C7H4N+ 2 102.0338 2.6 + 103.0292 C6H3N2+ 2 103.0291 1.14 + 104.0495 C7H6N+ 2 104.0495 0.38 + 105.0448 C6H5N2+ 2 105.0447 0.93 + 107.0491 C7H7O+ 2 107.0491 -0.24 + 108.0528 C2H8N2O3+ 1 108.0529 -1.41 + 116.0492 C3H5FN4+ 2 116.0493 -0.36 + 117.0446 C2H4FN5+ 2 117.0445 0.78 + 118.0526 C7H6N2+ 2 118.0525 0.84 + 128.0371 C8H4N2+ 2 128.0369 1.83 + 129.0448 C8H5N2+ 2 129.0447 0.65 + 130.04 C2H3FN6+ 2 130.0398 1.39 + 130.0525 C8H6N2+ 2 130.0525 -0.52 + 131.0604 C8H7N2+ 2 131.0604 -0.16 + 132.0557 C7H6N3+ 2 132.0556 0.34 + 142.0399 C8H4N3+ 2 142.04 -0.46 + 143.0477 C3H4FN6+ 2 143.0476 0.42 + 143.0606 C9H7N2+ 2 143.0604 1.56 + 144.0557 C8H6N3+ 2 144.0556 0.31 + 154.0396 C4H3FN6+ 2 154.0398 -1.34 + 155.0476 C4H4FN6+ 2 155.0476 -0.04 + 156.056 C9H6N3+ 3 156.0556 2.41 + 157.0637 C9H7N3+ 2 157.0634 1.44 + 158.0713 C9H8N3+ 2 158.0713 0.28 + 170.0725 C12H10O+ 2 170.0726 -0.55 + 171.0666 C9H7N4+ 1 171.0665 0.46 + 183.0665 C10H7N4+ 1 183.0665 -0.24 + 184.0741 C10H8N4+ 1 184.0743 -1.47 + 185.0821 C10H9N4+ 1 185.0822 -0.38 + 188.0823 C10H10N3O+ 4 188.0818 2.3 + 195.0671 C11H7N4+ 3 195.0665 3.07 + 196.0624 C10H6N5+ 3 196.0618 3.01 + 197.0832 C8H10FN4O+ 2 197.0833 -0.64 + 199.0975 C11H11N4+ 1 199.0978 -1.38 + 212.0934 C11H10N5+ 3 212.0931 1.54 + 213.0763 C11H9N4O+ 1 213.0771 -3.52 + 222.0765 C12H8N5+ 3 222.0774 -4.19 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 53.0385 3907481.2 50 + 55.0179 3248498.5 42 + 63.023 1974797.1 25 + 67.0291 703162.2 9 + 77.0386 29034982 378 + 78.0338 2547390 33 + 79.0542 11678236 152 + 81.0334 1335479.8 17 + 88.0183 2648307.2 34 + 89.0387 1055546 13 + 90.0338 5232475 68 + 92.0492 1078979.1 14 + 95.0491 22584028 294 + 96.0441 1796213.2 23 + 102.0341 1913482.6 24 + 103.0292 1363782 17 + 104.0495 4873178 63 + 105.0448 13415307 174 + 107.0491 76590744 999 + 108.0528 1072022.6 13 + 116.0492 1505717.4 19 + 117.0446 10755706 140 + 118.0526 1446156.2 18 + 128.0371 1561533.6 20 + 129.0448 8618092 112 + 130.04 5512165 71 + 130.0525 2412550.5 31 + 131.0604 8909859 116 + 132.0557 1761669.4 22 + 142.0399 1644468 21 + 143.0477 4722724 61 + 143.0606 4043181 52 + 144.0557 6494985 84 + 154.0396 1445944.9 18 + 155.0476 10457565 136 + 156.056 5722556 74 + 157.0637 2947822.5 38 + 158.0713 17017592 221 + 170.0725 5003074 65 + 171.0666 1963138.4 25 + 183.0665 5450926.5 71 + 184.0741 3183437.2 41 + 185.0821 13646091 177 + 188.0823 4364403 56 + 195.0671 1506037.8 19 + 196.0624 2529691 32 + 197.0832 5283233.5 68 + 199.0975 7087522.5 92 + 212.0934 2361105.8 30 + 213.0763 1599970.4 20 + 222.0765 1364401.2 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009408.txt b/Eawag/MSBNK-Eawag-EQ10009408.txt new file mode 100644 index 00000000000..1660f1a1460 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009408.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-Eawag-EQ10009408 +RECORD_TITLE: BI-0309; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100094 +CH$NAME: BI-0309 +CH$NAME: 6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-N-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN6O4 +CH$EXACT_MASS: 492.1921315 +CH$SMILES: CN1C(C)=NC2=C1C1=C(N=C2)N(CC(=O)N2CC(C)(F)C2)C(=O)C(=C1)C(=O)NCC1=CC=C(O)C=C1 +CH$IUPAC: InChI=1S/C25H25FN6O4/c1-14-29-19-10-27-22-17(21(19)30(14)3)8-18(23(35)28-9-15-4-6-16(33)7-5-15)24(36)32(22)11-20(34)31-12-25(2,26)13-31/h4-8,10,33H,9,11-13H2,1-3H3,(H,28,35) +CH$LINK: PUBCHEM CID:172874623 +CH$LINK: INCHIKEY JNHFLEUCJHKAOX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.530 min +MS$FOCUSED_ION: BASE_PEAK 493.199 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.1994 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-056r-9600000000-3f45b1d89ae72009d074 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.25 + 55.0178 C3H3O+ 1 55.0178 -0.86 + 63.0229 C5H3+ 2 63.0229 0.31 + 64.0181 C4H2N+ 1 64.0182 -1.25 + 65.0386 C5H5+ 2 65.0386 -0.38 + 66.0338 C4H4N+ 1 66.0338 -0.27 + 67.0288 C3H3N2+ 1 67.0291 -3.35 + 75.023 C6H3+ 2 75.0229 0.59 + 77.0386 C6H5+ 2 77.0386 -0.11 + 78.0338 C5H4N+ 2 78.0338 -0.22 + 79.0418 C5H5N+ 2 79.0417 1.57 + 79.0542 C6H7+ 2 79.0542 -0.11 + 81.0336 C5H5O+ 2 81.0335 0.74 + 88.0182 C6H2N+ 2 88.0182 0.35 + 89.0387 C7H5+ 2 89.0386 1.04 + 90.0338 C6H4N+ 2 90.0338 -0.68 + 91.0416 C6H5N+ 2 91.0417 -0.64 + 92.0498 C6H6N+ 1 92.0495 3.63 + 94.0413 C6H6O+ 2 94.0413 -0.57 + 95.0492 C6H7O+ 2 95.0491 0.42 + 101.0262 C7H3N+ 2 101.026 1.93 + 103.0291 C6H3N2+ 2 103.0291 0.1 + 103.0418 C7H5N+ 2 103.0417 1.26 + 104.0495 C7H6N+ 2 104.0495 0.67 + 105.0447 C6H5N2+ 2 105.0447 -0.6 + 107.0492 C7H7O+ 2 107.0491 0.75 + 116.037 C7H4N2+ 2 116.0369 1.23 + 120.0446 C7H6NO+ 2 120.0444 1.41 + 128.0371 C8H4N2+ 2 128.0369 1.59 + 129.0447 C8H5N2+ 2 129.0447 0.06 + 130.0399 C2H3FN6+ 2 130.0398 1.04 + 130.0526 C8H6N2+ 2 130.0525 0.18 + 131.0605 C8H7N2+ 2 131.0604 0.66 + 142.0402 C8H4N3+ 2 142.04 1.9 + 143.0477 C3H4FN6+ 2 143.0476 0.63 + 143.0604 C9H7N2+ 2 143.0604 0.07 + 155.0475 C4H4FN6+ 2 155.0476 -0.43 + 156.0558 C9H6N3+ 2 156.0556 1.14 + 157.0637 C9H7N3+ 2 157.0634 1.83 + 158.0714 C9H8N3+ 2 158.0713 0.67 + 170.0727 C12H10O+ 2 170.0726 0.7 + 184.074 C10H8N4+ 1 184.0743 -1.72 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 53.0386 5968859.5 157 + 55.0178 5183917.5 136 + 63.0229 9179804 242 + 64.0181 2156254.2 56 + 65.0386 2475843 65 + 66.0338 2153811.5 56 + 67.0288 1265587.9 33 + 75.023 2976602.2 78 + 77.0386 37871096 999 + 78.0338 6356727.5 167 + 79.0418 1338936.6 35 + 79.0542 7255971 191 + 81.0336 2360421.8 62 + 88.0182 9039538 238 + 89.0387 2152576 56 + 90.0338 10381458 273 + 91.0416 1130741.8 29 + 92.0498 730207.4 19 + 94.0413 848887.6 22 + 95.0492 25521316 673 + 101.0262 1879316.1 49 + 103.0291 2337715.8 61 + 103.0418 3267904 86 + 104.0495 5245821.5 138 + 105.0447 13548917 357 + 107.0492 23815456 628 + 116.037 3610891 95 + 120.0446 1461484.1 38 + 128.0371 4051699.5 106 + 129.0447 6345074 167 + 130.0399 5113530 134 + 130.0526 1966847.4 51 + 131.0605 3627183.5 95 + 142.0402 1575618.5 41 + 143.0477 5030267 132 + 143.0604 1389219.8 36 + 155.0475 5026620 132 + 156.0558 3893686.5 102 + 157.0637 2014593.9 53 + 158.0714 2614451.2 68 + 170.0727 987968.2 26 + 184.074 814303.6 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009409.txt b/Eawag/MSBNK-Eawag-EQ10009409.txt new file mode 100644 index 00000000000..6ca332b28f7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009409.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ10009409 +RECORD_TITLE: BI-0309; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100094 +CH$NAME: BI-0309 +CH$NAME: 6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-N-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN6O4 +CH$EXACT_MASS: 492.1921315 +CH$SMILES: CN1C(C)=NC2=C1C1=C(N=C2)N(CC(=O)N2CC(C)(F)C2)C(=O)C(=C1)C(=O)NCC1=CC=C(O)C=C1 +CH$IUPAC: InChI=1S/C25H25FN6O4/c1-14-29-19-10-27-22-17(21(19)30(14)3)8-18(23(35)28-9-15-4-6-16(33)7-5-15)24(36)32(22)11-20(34)31-12-25(2,26)13-31/h4-8,10,33H,9,11-13H2,1-3H3,(H,28,35) +CH$LINK: PUBCHEM CID:172874623 +CH$LINK: INCHIKEY JNHFLEUCJHKAOX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.530 min +MS$FOCUSED_ION: BASE_PEAK 493.199 +MS$FOCUSED_ION: PRECURSOR_M/Z 493.1994 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ta-9300000000-393d899a40765bcbd93f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.03 + 55.0179 C3H3O+ 1 55.0178 0.46 + 63.023 C5H3+ 2 63.0229 0.56 + 64.0181 C4H2N+ 1 64.0182 -0.53 + 65.0386 C5H5+ 2 65.0386 0.44 + 66.0339 C4H4N+ 1 66.0338 0.88 + 67.0291 C3H3N2+ 1 67.0291 0.06 + 75.0231 C6H3+ 2 75.0229 1.81 + 77.0386 C6H5+ 2 77.0386 -0.11 + 78.034 C5H4N+ 2 78.0338 2.42 + 79.0417 C5H5N+ 2 79.0417 0.7 + 79.0542 C6H7+ 2 79.0542 -0.01 + 81.0335 C5H5O+ 2 81.0335 -0.29 + 88.0181 C6H2N+ 2 88.0182 -0.69 + 89.0387 C7H5+ 2 89.0386 1.9 + 90.0339 C6H4N+ 2 90.0338 1.27 + 91.0418 C6H5N+ 2 91.0417 1.63 + 94.0416 C6H6O+ 1 94.0413 3 + 95.0492 C6H7O+ 2 95.0491 0.42 + 96.044 FH5N4O+ 2 96.0442 -1.99 + 101.026 C7H3N+ 2 101.026 0.27 + 102.0339 C7H4N+ 2 102.0338 0.88 + 103.0292 C6H3N2+ 2 103.0291 1.14 + 103.0418 C7H5N+ 2 103.0417 1.92 + 104.0495 C7H6N+ 2 104.0495 0.23 + 105.0449 C6H5N2+ 2 105.0447 1.73 + 107.0491 C7H7O+ 2 107.0491 -0.46 + 117.0443 C2H4FN5+ 2 117.0445 -1.95 + 118.0528 C7H6N2+ 2 118.0525 2.46 + 128.037 C8H4N2+ 2 128.0369 0.76 + 129.0448 C8H5N2+ 2 129.0447 0.65 + 130.04 C2H3FN6+ 2 130.0398 1.97 + 131.0605 C8H7N2+ 2 131.0604 1.24 + 142.0404 C8H4N3+ 3 142.04 3.08 + 144.0557 C8H6N3+ 2 144.0556 0.21 + 154.0399 C4H3FN6+ 2 154.0398 0.54 + 155.0474 C4H4FN6+ 2 155.0476 -1.42 + 156.0559 C9H6N3+ 2 156.0556 1.53 + 183.0665 C10H7N4+ 1 183.0665 0.09 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 53.0386 4269536 175 + 55.0179 3438273.2 141 + 63.023 15506319 636 + 64.0181 5521418 226 + 65.0386 1779213.5 73 + 66.0339 1722033.8 70 + 67.0291 1751876.6 71 + 75.0231 5473767 224 + 77.0386 24323492 999 + 78.034 4692709 192 + 79.0417 2253286.8 92 + 79.0542 2895573.5 118 + 81.0335 2255766 92 + 88.0181 11963921 491 + 89.0387 2354207 96 + 90.0339 5893289 242 + 91.0418 1468115.2 60 + 94.0416 1398797.2 57 + 95.0492 19167320 787 + 96.044 1551563.9 63 + 101.026 1975997.1 81 + 102.0339 2051275.6 84 + 103.0292 3242398.2 133 + 103.0418 2123184.8 87 + 104.0495 2802501.5 115 + 105.0449 8554418 351 + 107.0491 6094729 250 + 117.0443 3541688.8 145 + 118.0528 699814.5 28 + 128.037 2517295.8 103 + 129.0448 3754042.5 154 + 130.04 1901100.9 78 + 131.0605 1585623.4 65 + 142.0404 1887502 77 + 144.0557 959129.3 39 + 154.0399 1002801.9 41 + 155.0474 826134.1 33 + 156.0559 2126788.8 87 + 183.0665 1898386.6 77 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009451.txt b/Eawag/MSBNK-Eawag-EQ10009451.txt new file mode 100644 index 00000000000..978a546eb40 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009451.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10009451 +RECORD_TITLE: BI-0309; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100094 +CH$NAME: BI-0309 +CH$NAME: 6-[2-(3-fluoro-3-methylazetidin-1-yl)-2-oxoethyl]-N-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-7-oxoimidazo[4,5-c][1,8]naphthyridine-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN6O4 +CH$EXACT_MASS: 492.1921315 +CH$SMILES: CN1C(C)=NC2=C1C1=C(N=C2)N(CC(=O)N2CC(C)(F)C2)C(=O)C(=C1)C(=O)NCC1=CC=C(O)C=C1 +CH$IUPAC: InChI=1S/C25H25FN6O4/c1-14-29-19-10-27-22-17(21(19)30(14)3)8-18(23(35)28-9-15-4-6-16(33)7-5-15)24(36)32(22)11-20(34)31-12-25(2,26)13-31/h4-8,10,33H,9,11-13H2,1-3H3,(H,28,35) +CH$LINK: PUBCHEM CID:172874623 +CH$LINK: INCHIKEY JNHFLEUCJHKAOX-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-522 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.519 min +MS$FOCUSED_ION: BASE_PEAK 537.1904 +MS$FOCUSED_ION: PRECURSOR_M/Z 491.1849 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0009000000-83f037c1c1f1e49cb145 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 365.1369 C18H17N6O3- 3 365.1368 0.37 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 365.1369 509254.1 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009501.txt b/Eawag/MSBNK-Eawag-EQ10009501.txt new file mode 100644 index 00000000000..57e8e8fdfbc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009501.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-Eawag-EQ10009501 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.598 min +MS$FOCUSED_ION: BASE_PEAK 258.6575 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000090000-9aba59dd2ede30beac2f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 516.3082 C29H38N7O2+ 1 516.3081 0.17 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 516.3082 74829144 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009502.txt b/Eawag/MSBNK-Eawag-EQ10009502.txt new file mode 100644 index 00000000000..d09850a9c66 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009502.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10009502 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.598 min +MS$FOCUSED_ION: BASE_PEAK 258.6575 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0001090000-7632704a1f58477d9a1f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0809 C4H10N+ 1 72.0808 1.89 + 160.0505 C8H6N3O+ 1 160.0505 -0.3 + 178.0614 C8H8N3O2+ 1 178.0611 1.91 + 268.181 C19H24O+ 2 268.1822 -4.4 + 269.1651 C17H21N2O+ 1 269.1648 0.8 + 286.1911 C17H24N3O+ 2 286.1914 -1.12 + 339.2542 C21H31N4+ 2 339.2543 -0.38 + 340.2383 C21H30N3O+ 3 340.2383 -0.04 + 355.2503 C21H31N4O+ 2 355.2492 3.09 + 498.2998 C29H36N7O+ 1 498.2976 4.37 + 516.3082 C29H38N7O2+ 1 516.3081 0.05 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 72.0809 133594.3 2 + 160.0505 3286765.2 58 + 178.0614 403285.9 7 + 268.181 177278.7 3 + 269.1651 202263.6 3 + 286.1911 147287.5 2 + 339.2542 653342 11 + 340.2383 6086018 108 + 355.2503 157345.2 2 + 498.2998 435340 7 + 516.3082 56024220 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009503.txt b/Eawag/MSBNK-Eawag-EQ10009503.txt new file mode 100644 index 00000000000..00bb279fb13 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009503.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10009503 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.598 min +MS$FOCUSED_ION: BASE_PEAK 258.6575 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0911010000-c62960a761a11da3ccf0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -0.44 + 81.0699 C6H9+ 1 81.0699 -0.21 + 160.0505 C8H6N3O+ 1 160.0505 -0.4 + 178.061 C8H8N3O2+ 1 178.0611 -0.4 + 188.1182 C11H14N3+ 1 188.1182 0.06 + 189.1021 C11H13N2O+ 1 189.1022 -0.54 + 192.0771 C9H10N3O2+ 1 192.0768 1.64 + 200.1186 C12H14N3+ 2 200.1182 1.75 + 201.1022 C12H13N2O+ 1 201.1022 -0.41 + 215.118 C13H15N2O+ 1 215.1179 0.56 + 244.1077 C13H14N3O2+ 2 244.1081 -1.5 + 268.1808 C19H24O+ 2 268.1822 -4.97 + 269.1641 C17H21N2O+ 2 269.1648 -2.6 + 286.1922 C17H24N3O+ 2 286.1914 2.93 + 339.2543 C21H31N4+ 2 339.2543 -0.11 + 340.2383 C21H30N3O+ 3 340.2383 -0.04 + 427.2257 C27H29N3O2+ 2 427.2254 0.62 + 445.2341 C25H29N6O2+ 1 445.2347 -1.3 + 498.2974 C29H36N7O+ 1 498.2976 -0.4 + 516.3082 C29H38N7O2+ 1 516.3081 0.05 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 72.0807 2048031.6 53 + 81.0699 118068.4 3 + 160.0505 38043824 999 + 178.061 4250380.5 111 + 188.1182 446619.6 11 + 189.1021 402700.8 10 + 192.0771 215176.4 5 + 200.1186 315772.8 8 + 201.1022 791289.2 20 + 215.118 96547.4 2 + 244.1077 233317.7 6 + 268.1808 2195375.2 57 + 269.1641 1743892 45 + 286.1922 279364.9 7 + 339.2543 1084131.9 28 + 340.2383 4852270.5 127 + 427.2257 283546.2 7 + 445.2341 426513.8 11 + 498.2974 850801.4 22 + 516.3082 5095038.5 133 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009504.txt b/Eawag/MSBNK-Eawag-EQ10009504.txt new file mode 100644 index 00000000000..d9d9f0cc73c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009504.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10009504 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.598 min +MS$FOCUSED_ION: BASE_PEAK 258.6575 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-d3c94774893f1ff58a58 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0649 C4H8N+ 1 70.0651 -3.29 + 72.0808 C4H10N+ 1 72.0808 0.4 + 81.0697 C6H9+ 1 81.0699 -2.38 + 105.0447 C6H5N2+ 1 105.0447 -0.6 + 110.0961 C7H12N+ 1 110.0964 -2.74 + 132.0555 C7H6N3+ 1 132.0556 -0.82 + 147.055 C8H7N2O+ 1 147.0553 -2.1 + 159.0796 C9H9N3+ 1 159.0791 2.98 + 160.0505 C8H6N3O+ 1 160.0505 -0.3 + 178.0611 C8H8N3O2+ 1 178.0611 -0.23 + 188.1185 C11H14N3+ 1 188.1182 1.44 + 189.1021 C11H13N2O+ 1 189.1022 -0.62 + 192.0764 C9H10N3O2+ 1 192.0768 -1.85 + 200.1186 C12H14N3+ 2 200.1182 1.83 + 201.1022 C12H13N2O+ 1 201.1022 -0.26 + 214.1331 C13H16N3+ 1 214.1339 -3.61 + 215.1187 C13H15N2O+ 1 215.1179 3.75 + 244.1081 C13H14N3O2+ 1 244.1081 0.19 + 268.181 C19H24O+ 2 268.1822 -4.18 + 269.164 C17H21N2O+ 2 269.1648 -3.28 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 70.0649 114985.5 2 + 72.0808 1317043.9 26 + 81.0697 264496.9 5 + 105.0447 883421.8 17 + 110.0961 166102.7 3 + 132.0555 768994.9 15 + 147.055 180420.8 3 + 159.0796 69843 1 + 160.0505 50079740 999 + 178.0611 5890384 117 + 188.1185 532795.4 10 + 189.1021 388782.2 7 + 192.0764 272237.4 5 + 200.1186 373859 7 + 201.1022 926534.2 18 + 214.1331 142751.4 2 + 215.1187 210529.1 4 + 244.1081 130755 2 + 268.181 759982.7 15 + 269.164 496201.6 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009505.txt b/Eawag/MSBNK-Eawag-EQ10009505.txt new file mode 100644 index 00000000000..f0ee99f6704 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009505.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10009505 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.598 min +MS$FOCUSED_ION: BASE_PEAK 258.6575 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-96149119e0b802bbad11 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -2.2 + 72.0807 C4H10N+ 1 72.0808 -0.65 + 78.0337 C5H4N+ 1 78.0338 -1.49 + 79.0544 C6H7+ 1 79.0542 1.72 + 81.0698 C6H9+ 1 81.0699 -0.49 + 97.0397 C4H5N2O+ 1 97.0396 0.42 + 105.0447 C6H5N2+ 1 105.0447 -0.31 + 106.0402 C5H4N3+ 1 106.04 1.68 + 106.0483 CH6N4O2+ 1 106.0485 -2.35 + 110.0962 C7H12N+ 1 110.0964 -2.12 + 117.0321 C6H3N3+ 1 117.0321 -0.38 + 132.0556 C7H6N3+ 1 132.0556 -0.47 + 133.0397 C7H5N2O+ 1 133.0396 0.73 + 146.0716 C8H8N3+ 1 146.0713 2.43 + 147.0551 C8H7N2O+ 1 147.0553 -1.06 + 159.0791 C9H9N3+ 1 159.0791 0.2 + 160.0504 C8H6N3O+ 1 160.0505 -0.59 + 172.0508 C9H6N3O+ 1 172.0505 1.66 + 178.0611 C8H8N3O2+ 1 178.0611 -0.23 + 192.0767 C9H10N3O2+ 1 192.0768 -0.5 + 200.1177 C12H14N3+ 1 200.1182 -2.52 + 201.1024 C12H13N2O+ 1 201.1022 0.95 + 214.134 C13H16N3+ 1 214.1339 0.52 + 215.1187 C13H15N2O+ 1 215.1179 3.61 + 268.1825 C19H24O+ 1 268.1822 1.29 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 70.065 106133 2 + 72.0807 848819.6 18 + 78.0337 304635.5 6 + 79.0544 106163.8 2 + 81.0698 243194.1 5 + 97.0397 441745.1 9 + 105.0447 6756987.5 144 + 106.0402 139295.7 2 + 106.0483 124668.1 2 + 110.0962 283659.5 6 + 117.0321 91091.7 1 + 132.0556 4409727 94 + 133.0397 202110.3 4 + 146.0716 155351.3 3 + 147.0551 189252.9 4 + 159.0791 146120.7 3 + 160.0504 46818076 999 + 172.0508 197392.6 4 + 178.0611 5206540 111 + 192.0767 217783 4 + 200.1177 355835.9 7 + 201.1024 380851 8 + 214.134 234386.3 5 + 215.1187 99860.7 2 + 268.1825 170460 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009506.txt b/Eawag/MSBNK-Eawag-EQ10009506.txt new file mode 100644 index 00000000000..5d12c63b5ef --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009506.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10009506 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.598 min +MS$FOCUSED_ION: BASE_PEAK 258.6575 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08fr-0900000000-0cdad02ab2f9616efb35 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0182 C4H2N+ 1 64.0182 0.18 + 72.0807 C4H10N+ 1 72.0808 -1.18 + 78.0338 C5H4N+ 1 78.0338 -0.12 + 79.0291 C4H3N2+ 1 79.0291 -0.04 + 79.0546 C6H7+ 1 79.0542 4.81 + 81.0447 C4H5N2+ 1 81.0447 -0.61 + 81.0698 C6H9+ 1 81.0699 -0.59 + 82.0288 C4H4NO+ 1 82.0287 1.18 + 91.0291 C5H3N2+ 1 91.0291 0.65 + 97.0396 C4H5N2O+ 1 97.0396 -0.29 + 105.0447 C6H5N2+ 1 105.0447 -0.09 + 106.0401 C5H4N3+ 1 106.04 1.03 + 106.0484 CH6N4O2+ 1 106.0485 -1.56 + 110.0963 C7H12N+ 1 110.0964 -1.15 + 117.0321 C6H3N3+ 1 117.0321 -0.7 + 132.0556 C7H6N3+ 1 132.0556 -0.24 + 133.0394 C7H5N2O+ 1 133.0396 -1.79 + 147.0551 C8H7N2O+ 1 147.0553 -0.95 + 159.0794 C9H9N3+ 1 159.0791 1.83 + 160.0505 C8H6N3O+ 1 160.0505 -0.3 + 172.0499 C9H6N3O+ 2 172.0505 -3.48 + 178.061 C8H8N3O2+ 1 178.0611 -0.31 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 64.0182 167827 5 + 72.0807 414255.5 14 + 78.0338 1421821.8 50 + 79.0291 632436 22 + 79.0546 85433.1 3 + 81.0447 119383.8 4 + 81.0698 124972.1 4 + 82.0288 204372.1 7 + 91.0291 138463 4 + 97.0396 1863894.9 66 + 105.0447 16834306 599 + 106.0401 476304.1 16 + 106.0484 248722.7 8 + 110.0963 333242 11 + 117.0321 416659.7 14 + 132.0556 8009769.5 285 + 133.0394 198804.6 7 + 147.0551 148067.4 5 + 159.0794 171665.9 6 + 160.0505 28052334 999 + 172.0499 146370.5 5 + 178.061 2978329.2 106 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009507.txt b/Eawag/MSBNK-Eawag-EQ10009507.txt new file mode 100644 index 00000000000..c24856003d3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009507.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10009507 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.598 min +MS$FOCUSED_ION: BASE_PEAK 258.6575 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-5900000000-4f9984945b9be63d7cae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0181 C4H2N+ 1 64.0182 -0.41 + 65.0261 C4H3N+ 1 65.026 0.95 + 70.0288 C3H4NO+ 1 70.0287 0.31 + 72.0808 C4H10N+ 1 72.0808 0.4 + 78.0338 C5H4N+ 1 78.0338 0.17 + 79.0291 C4H3N2+ 1 79.0291 0.25 + 81.0447 C4H5N2+ 1 81.0447 -0.71 + 82.0288 C4H4NO+ 1 82.0287 0.34 + 90.0212 C5H2N2+ 1 90.0212 -0.05 + 91.0291 C5H3N2+ 1 91.0291 -0.19 + 92.0368 C5H4N2+ 1 92.0369 -0.9 + 96.0441 C5H6NO+ 1 96.0444 -3.51 + 97.0396 C4H5N2O+ 1 97.0396 0.11 + 105.0447 C6H5N2+ 1 105.0447 0.2 + 106.04 C5H4N3+ 1 106.04 0.39 + 106.0484 CH6N4O2+ 1 106.0485 -1.64 + 117.0322 C6H3N3+ 1 117.0321 0.34 + 132.0556 C7H6N3+ 1 132.0556 -0.01 + 159.0787 C9H9N3+ 1 159.0791 -2.77 + 160.0506 C8H6N3O+ 1 160.0505 0.27 + 178.0608 C8H8N3O2+ 1 178.0611 -1.6 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 64.0181 1025275.5 48 + 65.0261 108001.9 5 + 70.0288 101041.9 4 + 72.0808 155540.1 7 + 78.0338 4866143 231 + 79.0291 2141104 102 + 81.0447 333183.6 15 + 82.0288 662764.2 31 + 90.0212 120373.1 5 + 91.0291 462486 22 + 92.0368 173518 8 + 96.0441 127387.8 6 + 97.0396 8756333 417 + 105.0447 20962798 999 + 106.04 1146631.2 54 + 106.0484 371251.4 17 + 117.0322 2690003.5 128 + 132.0556 4022259.8 191 + 159.0787 78711.4 3 + 160.0506 4079577 194 + 178.0608 459298.2 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009508.txt b/Eawag/MSBNK-Eawag-EQ10009508.txt new file mode 100644 index 00000000000..d2b3ce7b350 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009508.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10009508 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.598 min +MS$FOCUSED_ION: BASE_PEAK 258.6575 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-054k-9400000000-dd048e91aeb0a71b9b08 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0104 C4HN+ 1 63.0104 0.84 + 64.0182 C4H2N+ 1 64.0182 -0.06 + 65.0258 C4H3N+ 1 65.026 -3.16 + 66.0212 C3H2N2+ 1 66.0212 -0.46 + 66.034 C4H4N+ 1 66.0338 2.85 + 68.0131 C3H2NO+ 1 68.0131 -0.58 + 68.0496 C4H6N+ 1 68.0495 1.31 + 69.045 C3H5N2+ 1 69.0447 4.04 + 70.029 C3H4NO+ 1 70.0287 3.47 + 78.0338 C5H4N+ 1 78.0338 0.07 + 79.0291 C4H3N2+ 1 79.0291 0.35 + 81.0447 C4H5N2+ 1 81.0447 -0.14 + 82.0288 C4H4NO+ 1 82.0287 0.72 + 90.0212 C5H2N2+ 1 90.0212 -0.39 + 91.0291 C5H3N2+ 1 91.0291 0.82 + 92.0371 C5H4N2+ 1 92.0369 1.67 + 96.0443 C5H6NO+ 1 96.0444 -0.65 + 97.0397 C4H5N2O+ 1 97.0396 0.26 + 105.0447 C6H5N2+ 1 105.0447 0.2 + 106.0401 C5H4N3+ 1 106.04 0.96 + 106.0482 CH6N4O2+ 1 106.0485 -2.93 + 117.0322 C6H3N3+ 1 117.0321 0.34 + 132.0559 C7H6N3+ 1 132.0556 1.84 + 160.0509 C8H6N3O+ 1 160.0505 2.46 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 63.0104 167979.2 13 + 64.0182 2246177 181 + 65.0258 328888.2 26 + 66.0212 282607.9 22 + 66.034 87119.3 7 + 68.0131 179190 14 + 68.0496 165016.1 13 + 69.045 137349.8 11 + 70.029 135748 10 + 78.0338 4666846 376 + 79.0291 2813323.5 227 + 81.0447 322068.9 25 + 82.0288 652730.7 52 + 90.0212 475159 38 + 91.0291 440086.1 35 + 92.0371 129849.7 10 + 96.0443 160890.1 12 + 97.0397 12376016 999 + 105.0447 8141733 657 + 106.0401 777121.4 62 + 106.0482 145157.4 11 + 117.0322 3080485.5 248 + 132.0559 606699.6 48 + 160.0509 341099.6 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009509.txt b/Eawag/MSBNK-Eawag-EQ10009509.txt new file mode 100644 index 00000000000..09905a85866 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009509.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10009509 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.598 min +MS$FOCUSED_ION: BASE_PEAK 258.6575 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9100000000-b46ee57a7431c8426c2d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0104 C4HN+ 1 63.0104 1.03 + 64.0182 C4H2N+ 1 64.0182 0.18 + 65.026 C4H3N+ 1 65.026 -0.11 + 66.0213 C3H2N2+ 1 66.0212 0.58 + 66.0337 C4H4N+ 1 66.0338 -1.2 + 68.0131 C3H2NO+ 1 68.0131 -0.36 + 69.0448 C3H5N2+ 1 69.0447 1.17 + 70.0288 C3H4NO+ 1 70.0287 0.97 + 78.0338 C5H4N+ 1 78.0338 0.17 + 79.029 C4H3N2+ 1 79.0291 -0.72 + 81.0447 C4H5N2+ 1 81.0447 -0.05 + 82.0288 C4H4NO+ 1 82.0287 1.18 + 90.0213 C5H2N2+ 1 90.0212 0.46 + 91.029 C5H3N2+ 1 91.0291 -0.77 + 96.0444 C5H6NO+ 1 96.0444 -0.1 + 97.0397 C4H5N2O+ 1 97.0396 0.19 + 105.0447 C6H5N2+ 1 105.0447 -0.38 + 106.04 C5H4N3+ 1 106.04 0.24 + 117.0322 C6H3N3+ 1 117.0321 0.4 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 63.0104 663010.6 74 + 64.0182 2716387.8 303 + 65.026 434491.2 48 + 66.0213 557174.9 62 + 66.0337 173970 19 + 68.0131 155360.2 17 + 69.0448 76047.2 8 + 70.0288 123377.7 13 + 78.0338 1962931.2 219 + 79.029 1606958.4 179 + 81.0447 202301.9 22 + 82.0288 327135.7 36 + 90.0213 805263.6 90 + 91.029 190479.5 21 + 96.0444 133602.3 14 + 97.0397 8930731 999 + 105.0447 1793054.8 200 + 106.04 242772.9 27 + 117.0322 1607197.8 179 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009551.txt b/Eawag/MSBNK-Eawag-EQ10009551.txt new file mode 100644 index 00000000000..e237f5f8ce4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009551.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10009551 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.632 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0000090000-8ea2f244fb9c59499024 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 132.0566 C7H6N3- 1 132.0567 -1.19 + 176.0464 C8H6N3O2- 1 176.0466 -0.86 + 456.2521 C26H30N7O- 2 456.2517 0.88 + 514.2936 C29H36N7O2- 1 514.2936 0.06 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 132.0566 7755.8 1 + 176.0464 25809.6 6 + 456.2521 5454 1 + 514.2936 4174677.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009552.txt b/Eawag/MSBNK-Eawag-EQ10009552.txt new file mode 100644 index 00000000000..87bd1e7c330 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009552.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10009552 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.632 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0600290000-1ab99229a031b545cfe0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 132.0567 C7H6N3- 1 132.0567 -0.27 + 133.0604 C2H7N5O2- 1 133.0605 -0.87 + 176.0466 C8H6N3O2- 1 176.0466 0.01 + 323.1883 C19H23N4O- 2 323.1877 1.76 + 337.2416 C23H31NO- 1 337.2411 1.54 + 456.2518 C26H30N7O- 2 456.2517 0.21 + 496.2825 C29H34N7O- 1 496.283 -1.17 + 514.2937 C29H36N7O2- 1 514.2936 0.18 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 132.0567 537741.2 331 + 133.0604 13393.2 8 + 176.0466 594703.6 367 + 323.1883 19664.6 12 + 337.2416 33253.9 20 + 456.2518 446094.9 275 + 496.2825 77558.9 47 + 514.2937 1618785.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009553.txt b/Eawag/MSBNK-Eawag-EQ10009553.txt new file mode 100644 index 00000000000..d6e94ed9ff6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009553.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10009553 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.632 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0901200000-06b3c7a27684c8938768 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0507 C7H6N- 1 104.0506 1.38 + 132.0567 C7H6N3- 1 132.0567 -0.27 + 176.0466 C8H6N3O2- 1 176.0466 0.53 + 282.1844 C17H22N4- 1 282.185 -2.17 + 309.1723 C18H21N4O- 2 309.1721 0.7 + 323.1879 C19H23N4O- 3 323.1877 0.44 + 363.2169 C20H25N7- 1 363.2177 -2.15 + 456.2517 C26H30N7O- 2 456.2517 -0.12 + 496.283 C29H34N7O- 1 496.283 0 + 514.2927 C29H36N7O2- 1 514.2936 -1.72 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 104.0507 96869.4 58 + 132.0567 1661537.4 999 + 176.0466 153265.3 92 + 282.1844 23303.3 14 + 309.1723 140282.3 84 + 323.1879 153008.7 91 + 363.2169 32756.2 19 + 456.2517 420628.3 252 + 496.283 101231.9 60 + 514.2927 23069.9 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009554.txt b/Eawag/MSBNK-Eawag-EQ10009554.txt new file mode 100644 index 00000000000..4c46e4c6b3e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009554.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10009554 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.632 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0901000000-6f5da616b935de946ef0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0505 C7H6N- 1 104.0506 -0.6 + 132.0567 C7H6N3- 1 132.0567 -0.5 + 198.0668 C11H8N3O- 2 198.0673 -2.43 + 252.1133 C15H14N3O- 2 252.1142 -3.72 + 282.1847 C17H22N4- 1 282.185 -0.87 + 295.193 C18H23N4- 2 295.1928 0.73 + 309.1718 C18H21N4O- 2 309.1721 -1.08 + 323.1878 C19H23N4O- 3 323.1877 0.06 + 363.2185 C20H25N7- 2 363.2177 2.3 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 104.0505 459618 325 + 132.0567 1409996.1 999 + 198.0668 15523.2 10 + 252.1133 27446.1 19 + 282.1847 44513.7 31 + 295.193 19052.3 13 + 309.1718 204843.1 145 + 323.1878 114450 81 + 363.2185 19874.9 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009555.txt b/Eawag/MSBNK-Eawag-EQ10009555.txt new file mode 100644 index 00000000000..fe0be567418 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009555.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10009555 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.632 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f89-0900000000-c7342f0cf43e138fcd03 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0505 C7H6N- 1 104.0506 -0.45 + 116.0251 C6H2N3- 1 116.0254 -2.35 + 117.0334 C6H3N3- 1 117.0332 1.39 + 132.0566 C7H6N3- 1 132.0567 -0.61 + 133.0612 C2H7N5O2- 1 133.0605 4.86 + 157.0644 C9H7N3- 1 157.0645 -0.63 + 170.0725 C10H8N3- 1 170.0724 0.59 + 184.0521 C10H6N3O- 2 184.0516 2.46 + 198.067 C11H8N3O- 1 198.0673 -1.35 + 210.0675 C12H8N3O- 1 210.0673 0.9 + 224.0837 C13H10N3O- 2 224.0829 3.37 + 252.1145 C15H14N3O- 2 252.1142 1.12 + 281.1422 C18H19NO2- 1 281.1421 0.28 + 282.1855 C17H22N4- 2 282.185 1.83 + 295.1931 C18H23N4- 2 295.1928 0.83 + 309.1719 C18H21N4O- 3 309.1721 -0.49 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 104.0505 614884.7 894 + 116.0251 11717.6 17 + 117.0334 14569.3 21 + 132.0566 686458.4 999 + 133.0612 10507.1 15 + 157.0644 32595.8 47 + 170.0725 20660.3 30 + 184.0521 16976.3 24 + 198.067 53532.4 77 + 210.0675 13972.7 20 + 224.0837 15167.3 22 + 252.1145 36671.1 53 + 281.1422 21876.5 31 + 282.1855 29273.7 42 + 295.1931 9762.4 14 + 309.1719 97202.6 141 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009556.txt b/Eawag/MSBNK-Eawag-EQ10009556.txt new file mode 100644 index 00000000000..4725f1adc1b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009556.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10009556 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.632 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ue9-0900000000-b23f5e183ce74c4a3dc5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0147 C3HN2- 1 65.0145 2.12 + 103.0428 C7H5N- 1 103.0427 0.43 + 104.0505 C7H6N- 1 104.0506 -0.6 + 116.0256 C6H2N3- 1 116.0254 1.4 + 117.0335 C6H3N3- 1 117.0332 2.04 + 132.0566 C7H6N3- 1 132.0567 -0.96 + 157.0647 C9H7N3- 1 157.0645 0.93 + 170.0725 C10H8N3- 1 170.0724 0.59 + 184.0518 C10H6N3O- 1 184.0516 0.97 + 196.0527 C13H8O2- 1 196.053 -1.63 + 198.0672 C11H8N3O- 1 198.0673 -0.66 + 210.0666 C12H8N3O- 2 210.0673 -3.09 + 211.0746 C12H9N3O- 2 211.0751 -2.27 + 212.0833 C12H10N3O- 2 212.0829 1.64 + 224.0833 C13H10N3O- 2 224.0829 1.6 + 252.1137 C15H14N3O- 2 252.1142 -2.02 + 309.1718 C18H21N4O- 2 309.1721 -0.78 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 65.0147 11549.4 23 + 103.0428 10919.7 21 + 104.0505 498659 999 + 116.0256 20235.4 40 + 117.0335 13336.8 26 + 132.0566 255641.9 512 + 157.0647 47633.7 95 + 170.0725 22808.2 45 + 184.0518 52954.1 106 + 196.0527 8906.3 17 + 198.0672 77356.7 154 + 210.0666 37215.2 74 + 211.0746 13432.7 26 + 212.0833 12196.1 24 + 224.0833 27631.8 55 + 252.1137 19932 39 + 309.1718 22317.9 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009557.txt b/Eawag/MSBNK-Eawag-EQ10009557.txt new file mode 100644 index 00000000000..4e41b707511 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009557.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10009557 +RECORD_TITLE: BI-4326; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100095 +CH$NAME: BI-4326 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=NN2C=CC=NC2=C1C(=O)NC1=NC2=CC(=CC=C2N1CC(C)(C)O)[C@@H]1CC[C@@H](CC1)N1CCCC1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-25(26-30-13-6-16-36(26)33-19)27(37)32-28-31-23-17-21(9-12-24(23)35(28)18-29(2,3)38)20-7-10-22(11-8-20)34-14-4-5-15-34/h6,9,12-13,16-17,20,22,38H,4-5,7-8,10-11,14-15,18H2,1-3H3,(H,31,32,37)/t20-,22+ +CH$LINK: INCHIKEY MOTAFHNEZHQHBP-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.632 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uxr-0900000000-89be8990fbd1e027819d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0147 C3HN2- 1 65.0145 2 + 89.0273 C6H3N- 1 89.0271 2.35 + 103.0432 C7H5N- 1 103.0427 4.5 + 104.0505 C7H6N- 1 104.0506 -0.45 + 116.0254 C6H2N3- 1 116.0254 -0.31 + 132.0567 C7H6N3- 1 132.0567 -0.04 + 157.065 C9H7N3- 1 157.0645 3.06 + 168.0575 C10H6N3- 2 168.0567 4.82 + 170.0727 C10H8N3- 1 170.0724 2.12 + 184.0516 C10H6N3O- 1 184.0516 -0.44 + 198.067 C11H8N3O- 1 198.0673 -1.51 + 210.0675 C12H8N3O- 1 210.0673 0.83 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 65.0147 30212.2 221 + 89.0273 13332.4 97 + 103.0432 21007.2 154 + 104.0505 136195.1 999 + 116.0254 49576 363 + 132.0567 16539 121 + 157.065 25422.5 186 + 168.0575 19948.1 146 + 170.0727 17007.3 124 + 184.0516 74717.7 548 + 198.067 46475.6 340 + 210.0675 26620.9 195 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009701.txt b/Eawag/MSBNK-Eawag-EQ10009701.txt new file mode 100644 index 00000000000..8c61a3cb9b4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009701.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10009701 +RECORD_TITLE: BI-0823; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100097 +CH$NAME: BI-0823 +CH$NAME: trans-(1R,2R)-N-(1,3-benzoxazol-4-yl)-N-[2-(difluoromethoxy)ethyl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H16F2N4O3 +CH$EXACT_MASS: 374.119046812 +CH$SMILES: FC(F)OCCN(C(=O)[C@@H]1C[C@H]1C1=CC=NC=N1)C1=C2N=COC2=CC=C1 +CH$IUPAC: InChI=1S/C18H16F2N4O3/c19-18(20)26-7-6-24(14-2-1-3-15-16(14)23-10-27-15)17(25)12-8-11(12)13-4-5-21-9-22-13/h1-5,9-12,18H,6-8H2/t11-,12-/m1/s1 +CH$LINK: PUBCHEM CID:177646624 +CH$LINK: INCHIKEY BPUUILJXOFEAND-VXGBXAGGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.499 min +MS$FOCUSED_ION: BASE_PEAK 375.1263 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1263 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0914000000-51b5ecba06764e645ff2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0604 C6H7N2+ 1 107.0604 0.58 + 119.0604 C7H7N2+ 1 119.0604 -0.05 + 147.0552 C8H7N2O+ 1 147.0553 -0.54 + 165.0656 C8H9N2O2+ 1 165.0659 -1.3 + 189.0658 C10H9N2O2+ 1 189.0659 -0.25 + 269.0729 C12H11F2N2O3+ 2 269.0732 -1.12 + 281.0734 C13H11F2N2O3+ 2 281.0732 0.69 + 307.1191 C17H15N4O2+ 2 307.119 0.36 + 375.1265 C18H17F2N4O3+ 1 375.1263 0.36 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 107.0604 77382.8 4 + 119.0604 152158.5 8 + 147.0552 693368.4 36 + 165.0656 150719 7 + 189.0658 18888558 999 + 269.0729 497928.6 26 + 281.0734 2305562.2 121 + 307.1191 6766788 357 + 375.1265 2263971.2 119 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009702.txt b/Eawag/MSBNK-Eawag-EQ10009702.txt new file mode 100644 index 00000000000..ce443adc6bf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009702.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10009702 +RECORD_TITLE: BI-0823; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100097 +CH$NAME: BI-0823 +CH$NAME: trans-(1R,2R)-N-(1,3-benzoxazol-4-yl)-N-[2-(difluoromethoxy)ethyl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H16F2N4O3 +CH$EXACT_MASS: 374.119046812 +CH$SMILES: FC(F)OCCN(C(=O)[C@@H]1C[C@H]1C1=CC=NC=N1)C1=C2N=COC2=CC=C1 +CH$IUPAC: InChI=1S/C18H16F2N4O3/c19-18(20)26-7-6-24(14-2-1-3-15-16(14)23-10-27-15)17(25)12-8-11(12)13-4-5-21-9-22-13/h1-5,9-12,18H,6-8H2/t11-,12-/m1/s1 +CH$LINK: PUBCHEM CID:177646624 +CH$LINK: INCHIKEY BPUUILJXOFEAND-VXGBXAGGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.499 min +MS$FOCUSED_ION: BASE_PEAK 375.1263 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1263 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-052r-0914000000-7e94b60c94ad6c15a5de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0603 C6H7N2+ 1 107.0604 -0.27 + 119.0603 C7H7N2+ 1 119.0604 -0.37 + 147.0552 C8H7N2O+ 1 147.0553 -0.54 + 161.0708 C9H9N2O+ 1 161.0709 -0.97 + 165.0658 C8H9N2O2+ 1 165.0659 -0.19 + 189.0657 C10H9N2O2+ 1 189.0659 -0.65 + 201.0658 C11H9N2O2+ 1 201.0659 -0.45 + 213.0657 C12H9N2O2+ 1 213.0659 -0.64 + 227.0804 C13H11N2O2+ 1 227.0815 -4.74 + 249.0675 C12H10FN2O3+ 1 249.067 2.14 + 251.0934 C14H11N4O+ 3 251.0927 2.74 + 269.073 C12H11F2N2O3+ 2 269.0732 -1.01 + 281.0732 C13H11F2N2O3+ 2 281.0732 -0.07 + 307.119 C17H15N4O2+ 2 307.119 0.06 + 375.1256 C18H17F2N4O3+ 1 375.1263 -1.84 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 107.0603 407603.1 34 + 119.0603 2547346.2 213 + 147.0552 2615534 218 + 161.0708 1459944.2 122 + 165.0658 357649 29 + 189.0657 11933604 999 + 201.0658 144737.6 12 + 213.0657 176635.5 14 + 227.0804 260621.4 21 + 249.0675 254269.5 21 + 251.0934 94392.1 7 + 269.073 637585.4 53 + 281.0732 2570656.2 215 + 307.119 8485818 710 + 375.1256 331010.2 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009703.txt b/Eawag/MSBNK-Eawag-EQ10009703.txt new file mode 100644 index 00000000000..805a20b07d7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009703.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10009703 +RECORD_TITLE: BI-0823; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100097 +CH$NAME: BI-0823 +CH$NAME: trans-(1R,2R)-N-(1,3-benzoxazol-4-yl)-N-[2-(difluoromethoxy)ethyl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H16F2N4O3 +CH$EXACT_MASS: 374.119046812 +CH$SMILES: FC(F)OCCN(C(=O)[C@@H]1C[C@H]1C1=CC=NC=N1)C1=C2N=COC2=CC=C1 +CH$IUPAC: InChI=1S/C18H16F2N4O3/c19-18(20)26-7-6-24(14-2-1-3-15-16(14)23-10-27-15)17(25)12-8-11(12)13-4-5-21-9-22-13/h1-5,9-12,18H,6-8H2/t11-,12-/m1/s1 +CH$LINK: PUBCHEM CID:177646624 +CH$LINK: INCHIKEY BPUUILJXOFEAND-VXGBXAGGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.499 min +MS$FOCUSED_ION: BASE_PEAK 375.1263 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1263 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02ti-0910000000-d14ebc2a6ea312eca405 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0495 C6H6N+ 2 92.0495 -0.27 + 107.0602 C6H7N2+ 1 107.0604 -1.55 + 119.0603 C7H7N2+ 1 119.0604 -0.3 + 147.0552 C8H7N2O+ 1 147.0553 -0.33 + 161.0709 C9H9N2O+ 1 161.0709 -0.02 + 165.0661 C8H9N2O2+ 1 165.0659 1.29 + 173.0713 C10H9N2O+ 2 173.0709 2.01 + 185.0716 C11H9N2O+ 2 185.0709 3.76 + 187.0501 C10H7N2O2+ 1 187.0502 -0.78 + 189.0658 C10H9N2O2+ 1 189.0659 -0.33 + 199.0868 C12H11N2O+ 2 199.0866 0.93 + 201.0662 C11H9N2O2+ 2 201.0659 1.6 + 213.0659 C12H9N2O2+ 1 213.0659 0.15 + 214.0731 C12H10N2O2+ 1 214.0737 -2.83 + 227.0813 C13H11N2O2+ 1 227.0815 -0.84 + 249.0679 C12H10FN2O3+ 1 249.067 3.55 + 251.0923 C14H11N4O+ 1 251.0927 -1.88 + 269.0741 C12H11F2N2O3+ 1 269.0732 3.08 + 281.0732 C13H11F2N2O3+ 2 281.0732 0.04 + 307.1191 C17H15N4O2+ 2 307.119 0.46 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 92.0495 533887 70 + 107.0602 723762.3 95 + 119.0603 7559793 999 + 147.0552 2746702.5 362 + 161.0709 4031537.8 532 + 165.0661 122086.3 16 + 173.0713 117744.9 15 + 185.0716 150554.2 19 + 187.0501 59247.4 7 + 189.0658 7256385 958 + 199.0868 151665.5 20 + 201.0662 566705.1 74 + 213.0659 1006294.4 132 + 214.0731 77338.6 10 + 227.0813 793508.9 104 + 249.0679 171434.8 22 + 251.0923 216999.1 28 + 269.0741 165211.4 21 + 281.0732 1588193.2 209 + 307.1191 2180292.5 288 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009704.txt b/Eawag/MSBNK-Eawag-EQ10009704.txt new file mode 100644 index 00000000000..0149e8010a1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009704.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10009704 +RECORD_TITLE: BI-0823; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100097 +CH$NAME: BI-0823 +CH$NAME: trans-(1R,2R)-N-(1,3-benzoxazol-4-yl)-N-[2-(difluoromethoxy)ethyl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H16F2N4O3 +CH$EXACT_MASS: 374.119046812 +CH$SMILES: FC(F)OCCN(C(=O)[C@@H]1C[C@H]1C1=CC=NC=N1)C1=C2N=COC2=CC=C1 +CH$IUPAC: InChI=1S/C18H16F2N4O3/c19-18(20)26-7-6-24(14-2-1-3-15-16(14)23-10-27-15)17(25)12-8-11(12)13-4-5-21-9-22-13/h1-5,9-12,18H,6-8H2/t11-,12-/m1/s1 +CH$LINK: PUBCHEM CID:177646624 +CH$LINK: INCHIKEY BPUUILJXOFEAND-VXGBXAGGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.499 min +MS$FOCUSED_ION: BASE_PEAK 375.1263 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1263 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02t9-1900000000-d37d8c13ad952b2b9a16 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0388 C5H5+ 1 65.0386 2.67 + 92.0495 C6H6N+ 2 92.0495 -0.02 + 106.0653 C7H8N+ 2 106.0651 1.56 + 107.0604 C6H7N2+ 1 107.0604 0.09 + 119.0604 C7H7N2+ 1 119.0604 -0.05 + 130.0653 C9H8N+ 2 130.0651 1.33 + 134.0601 C3H7FN4O+ 2 134.0598 2.2 + 145.0754 C9H9N2+ 1 145.076 -4.01 + 147.0552 C8H7N2O+ 1 147.0553 -0.33 + 159.0553 C9H7N2O+ 1 159.0553 -0.15 + 161.0709 C9H9N2O+ 1 161.0709 -0.02 + 171.0545 C10H7N2O+ 1 171.0553 -4.78 + 173.071 C10H9N2O+ 1 173.0709 0.51 + 183.055 C11H7N2O+ 1 183.0553 -1.48 + 185.0714 C11H9N2O+ 2 185.0709 2.52 + 186.0425 C10H6N2O2+ 1 186.0424 0.6 + 187.0503 C10H7N2O2+ 1 187.0502 0.61 + 189.0659 C10H9N2O2+ 1 189.0659 0.4 + 199.0865 C12H11N2O+ 1 199.0866 -0.44 + 201.0662 C11H9N2O2+ 2 201.0659 1.68 + 213.0662 C12H9N2O2+ 2 213.0659 1.44 + 227.0813 C13H11N2O2+ 1 227.0815 -0.91 + 251.0937 C14H11N4O+ 3 251.0927 3.77 + 281.0733 C13H11F2N2O3+ 2 281.0732 0.14 + 307.1187 C17H15N4O2+ 2 307.119 -0.94 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 65.0388 191035 19 + 92.0495 2678410.5 279 + 106.0653 97711.4 10 + 107.0604 968201.5 101 + 119.0604 9558478 999 + 130.0653 62296.8 6 + 134.0601 94749.5 9 + 145.0754 117303.1 12 + 147.0552 1663028.9 173 + 159.0553 139692.2 14 + 161.0709 6219751 650 + 171.0545 82250.7 8 + 173.071 174397.8 18 + 183.055 81535.9 8 + 185.0714 236252 24 + 186.0425 113926.1 11 + 187.0503 373195.5 39 + 189.0659 2502353 261 + 199.0865 66958.1 6 + 201.0662 517857.3 54 + 213.0662 616321.8 64 + 227.0813 455936.1 47 + 251.0937 109471.5 11 + 281.0733 438638.3 45 + 307.1187 165523.3 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009705.txt b/Eawag/MSBNK-Eawag-EQ10009705.txt new file mode 100644 index 00000000000..552e6eb3f40 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009705.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ10009705 +RECORD_TITLE: BI-0823; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100097 +CH$NAME: BI-0823 +CH$NAME: trans-(1R,2R)-N-(1,3-benzoxazol-4-yl)-N-[2-(difluoromethoxy)ethyl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H16F2N4O3 +CH$EXACT_MASS: 374.119046812 +CH$SMILES: FC(F)OCCN(C(=O)[C@@H]1C[C@H]1C1=CC=NC=N1)C1=C2N=COC2=CC=C1 +CH$IUPAC: InChI=1S/C18H16F2N4O3/c19-18(20)26-7-6-24(14-2-1-3-15-16(14)23-10-27-15)17(25)12-8-11(12)13-4-5-21-9-22-13/h1-5,9-12,18H,6-8H2/t11-,12-/m1/s1 +CH$LINK: PUBCHEM CID:177646624 +CH$LINK: INCHIKEY BPUUILJXOFEAND-VXGBXAGGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.499 min +MS$FOCUSED_ION: BASE_PEAK 375.1263 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1263 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02tc-3900000000-4784719d7046132bb669 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 2 65.0386 -0.15 + 92.0495 C6H6N+ 2 92.0495 -0.27 + 93.0337 C6H5O+ 2 93.0335 2.6 + 106.0651 C7H8N+ 2 106.0651 0.04 + 107.0604 C6H7N2+ 1 107.0604 -0.2 + 110.0601 C6H8NO+ 2 110.06 0.31 + 116.0495 C8H6N+ 2 116.0495 0.54 + 118.0528 C7H6N2+ 1 118.0525 2.14 + 119.0604 C7H7N2+ 1 119.0604 0.02 + 120.0445 C7H6NO+ 2 120.0444 0.52 + 130.0654 C9H8N+ 2 130.0651 1.92 + 132.0443 C8H6NO+ 2 132.0444 -0.34 + 132.0682 C8H8N2+ 1 132.0682 -0.15 + 133.0761 C8H9N2+ 1 133.076 0.21 + 134.0473 C7H6N2O+ 1 134.0475 -1.54 + 134.0602 C3H7FN4O+ 2 134.0598 2.77 + 135.0553 C7H7N2O+ 1 135.0553 0.17 + 144.0442 C4H5FN4O+ 2 144.0442 0.03 + 145.0398 C8H5N2O+ 1 145.0396 1 + 145.0759 C9H9N2+ 1 145.076 -0.96 + 147.055 C8H7N2O+ 1 147.0553 -1.68 + 159.0548 C9H7N2O+ 1 159.0553 -3.12 + 161.071 C9H9N2O+ 1 161.0709 0.07 + 169.0396 C10H5N2O+ 1 169.0396 -0.27 + 173.071 C10H9N2O+ 1 173.0709 0.15 + 183.0558 C11H7N2O+ 2 183.0553 2.69 + 185.0705 C11H9N2O+ 1 185.0709 -2.59 + 186.0421 C10H6N2O2+ 1 186.0424 -1.53 + 187.0497 C10H7N2O2+ 1 187.0502 -2.65 + 189.0656 C10H9N2O2+ 1 189.0659 -1.22 + 201.0662 C11H9N2O2+ 2 201.0659 1.83 + 213.0665 C12H9N2O2+ 2 213.0659 3.23 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 65.0386 1290927.4 165 + 92.0495 6132665.5 788 + 93.0337 83837.8 10 + 106.0651 415700.1 53 + 107.0604 1217594.5 156 + 110.0601 902051.6 115 + 116.0495 100459.6 12 + 118.0528 129411.6 16 + 119.0604 7773573.5 999 + 120.0445 81962 10 + 130.0654 184304.6 23 + 132.0443 114459.2 14 + 132.0682 112706.8 14 + 133.0761 270579.6 34 + 134.0473 129150.1 16 + 134.0602 388462.6 49 + 135.0553 163557.8 21 + 144.0442 95775.2 12 + 145.0398 132635.5 17 + 145.0759 207269.9 26 + 147.055 684240.3 87 + 159.0548 383603.6 49 + 161.071 5289982 679 + 169.0396 212871.5 27 + 173.071 210839.2 27 + 183.0558 120917.3 15 + 185.0705 222738.3 28 + 186.0421 141121.7 18 + 187.0497 249497.7 32 + 189.0656 500433.7 64 + 201.0662 281988.3 36 + 213.0665 351713.2 45 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009706.txt b/Eawag/MSBNK-Eawag-EQ10009706.txt new file mode 100644 index 00000000000..0e26c61bb93 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009706.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Eawag-EQ10009706 +RECORD_TITLE: BI-0823; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100097 +CH$NAME: BI-0823 +CH$NAME: trans-(1R,2R)-N-(1,3-benzoxazol-4-yl)-N-[2-(difluoromethoxy)ethyl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H16F2N4O3 +CH$EXACT_MASS: 374.119046812 +CH$SMILES: FC(F)OCCN(C(=O)[C@@H]1C[C@H]1C1=CC=NC=N1)C1=C2N=COC2=CC=C1 +CH$IUPAC: InChI=1S/C18H16F2N4O3/c19-18(20)26-7-6-24(14-2-1-3-15-16(14)23-10-27-15)17(25)12-8-11(12)13-4-5-21-9-22-13/h1-5,9-12,18H,6-8H2/t11-,12-/m1/s1 +CH$LINK: PUBCHEM CID:177646624 +CH$LINK: INCHIKEY BPUUILJXOFEAND-VXGBXAGGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.499 min +MS$FOCUSED_ION: BASE_PEAK 375.1263 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1263 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-8900000000-08d28cb1313056c4b0e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 0.47 + 53.0384 C4H5+ 1 53.0386 -3.05 + 65.0386 C5H5+ 2 65.0386 0.09 + 68.0495 C4H6N+ 1 68.0495 0.19 + 79.0543 C6H7+ 2 79.0542 1.05 + 80.0496 C5H6N+ 2 80.0495 1.97 + 92.0495 C6H6N+ 2 92.0495 -0.18 + 93.0336 C6H5O+ 2 93.0335 0.8 + 104.0496 C7H6N+ 2 104.0495 1.63 + 105.0444 C6H5N2+ 1 105.0447 -3.5 + 106.0652 C7H8N+ 2 106.0651 1.05 + 107.0603 C6H7N2+ 1 107.0604 -0.7 + 110.06 C6H8NO+ 2 110.06 -0.31 + 116.0497 C8H6N+ 2 116.0495 1.53 + 117.0572 C3H6FN4+ 2 117.0571 0.43 + 118.0526 C7H6N2+ 1 118.0525 0.07 + 119.0604 C7H7N2+ 1 119.0604 -0.05 + 120.0447 C7H6NO+ 2 120.0444 2.17 + 128.0496 C9H6N+ 2 128.0495 1.1 + 131.0602 C8H7N2+ 1 131.0604 -1.21 + 132.0444 C8H6NO+ 2 132.0444 0.36 + 132.068 C8H8N2+ 1 132.0682 -1.65 + 133.0396 C7H5N2O+ 1 133.0396 -0.65 + 133.076 C8H9N2+ 1 133.076 -0.25 + 134.0473 C7H6N2O+ 1 134.0475 -0.86 + 134.0601 C3H7FN4O+ 2 134.0598 2.2 + 135.0555 C7H7N2O+ 1 135.0553 1.53 + 144.044 C4H5FN4O+ 2 144.0442 -1.35 + 145.0402 C8H5N2O+ 2 145.0396 3.84 + 145.0763 C9H9N2+ 1 145.076 1.57 + 147.055 C8H7N2O+ 1 147.0553 -1.78 + 156.0448 C10H6NO+ 4 156.0444 2.33 + 159.0554 C9H7N2O+ 1 159.0553 0.52 + 161.071 C9H9N2O+ 1 161.0709 0.07 + 169.0394 C10H5N2O+ 1 169.0396 -1.44 + 171.0551 C10H7N2O+ 1 171.0553 -1.21 + 183.0557 C11H7N2O+ 2 183.0553 2.27 + 185.0709 C11H9N2O+ 1 185.0709 -0.03 + 186.0422 C10H6N2O2+ 1 186.0424 -0.88 + 189.0656 C10H9N2O2+ 1 189.0659 -1.3 + 213.0656 C12H9N2O2+ 1 213.0659 -1.28 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 52.0182 143703.6 19 + 53.0384 108515.5 14 + 65.0386 3432275.2 456 + 68.0495 70335.6 9 + 79.0543 204179.2 27 + 80.0496 288348.4 38 + 92.0495 7519043.5 999 + 93.0336 116277.4 15 + 104.0496 144086.6 19 + 105.0444 97073.8 12 + 106.0652 568397.2 75 + 107.0603 979890.4 130 + 110.06 933941.5 124 + 116.0497 186626.8 24 + 117.0572 86233.5 11 + 118.0526 197609.1 26 + 119.0604 4385666.5 582 + 120.0447 142785.3 18 + 128.0496 174926.6 23 + 131.0602 78191.8 10 + 132.0444 102142.4 13 + 132.068 131592.2 17 + 133.0396 140046.8 18 + 133.076 174604.6 23 + 134.0473 309227.5 41 + 134.0601 355419.7 47 + 135.0555 117534 15 + 144.044 100794.7 13 + 145.0402 119604.1 15 + 145.0763 153953.8 20 + 147.055 211689.7 28 + 156.0448 66463.8 8 + 159.0554 463094.1 61 + 161.071 2252998.5 299 + 169.0394 211235.3 28 + 171.0551 96103.6 12 + 183.0557 61394.6 8 + 185.0709 70195.2 9 + 186.0422 72594.6 9 + 189.0656 111633.6 14 + 213.0656 102955.5 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009707.txt b/Eawag/MSBNK-Eawag-EQ10009707.txt new file mode 100644 index 00000000000..fd29d8ea055 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009707.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Eawag-EQ10009707 +RECORD_TITLE: BI-0823; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100097 +CH$NAME: BI-0823 +CH$NAME: trans-(1R,2R)-N-(1,3-benzoxazol-4-yl)-N-[2-(difluoromethoxy)ethyl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H16F2N4O3 +CH$EXACT_MASS: 374.119046812 +CH$SMILES: FC(F)OCCN(C(=O)[C@@H]1C[C@H]1C1=CC=NC=N1)C1=C2N=COC2=CC=C1 +CH$IUPAC: InChI=1S/C18H16F2N4O3/c19-18(20)26-7-6-24(14-2-1-3-15-16(14)23-10-27-15)17(25)12-8-11(12)13-4-5-21-9-22-13/h1-5,9-12,18H,6-8H2/t11-,12-/m1/s1 +CH$LINK: PUBCHEM CID:177646624 +CH$LINK: INCHIKEY BPUUILJXOFEAND-VXGBXAGGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.499 min +MS$FOCUSED_ION: BASE_PEAK 375.1263 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1263 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9200000000-e9ba9b3bcd06ed9429ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.39 + 52.0182 C3H2N+ 1 52.0182 0.54 + 53.0386 C4H5+ 1 53.0386 0.61 + 63.023 C5H3+ 2 63.0229 0.5 + 65.0386 C5H5+ 2 65.0386 0.32 + 66.0337 C4H4N+ 1 66.0338 -1.43 + 67.0416 C4H5N+ 1 67.0417 -0.55 + 68.0493 C4H6N+ 1 68.0495 -1.94 + 77.0385 C6H5+ 2 77.0386 -0.51 + 78.0338 C5H4N+ 2 78.0338 -0.32 + 79.0292 C4H3N2+ 1 79.0291 1.99 + 79.0416 C5H5N+ 2 79.0417 -0.36 + 79.0543 C6H7+ 2 79.0542 0.57 + 80.0495 C5H6N+ 2 80.0495 0.64 + 89.0387 C7H5+ 2 89.0386 1.73 + 90.0341 C6H4N+ 2 90.0338 2.63 + 91.0417 C6H5N+ 2 91.0417 0.87 + 91.054 C2H6FN3+ 2 91.054 -0.65 + 92.0495 C6H6N+ 2 92.0495 0.15 + 96.0445 C5H6NO+ 2 96.0444 1.57 + 104.0496 C7H6N+ 2 104.0495 0.89 + 105.0448 C6H5N2+ 1 105.0447 0.78 + 106.0527 C6H6N2+ 1 106.0525 1.01 + 107.0604 C6H7N2+ 1 107.0604 0.16 + 110.0601 C6H8NO+ 2 110.06 0.38 + 114.0339 C8H4N+ 2 114.0338 1.06 + 116.0494 C8H6N+ 2 116.0495 -0.77 + 117.0449 C7H5N2+ 1 117.0447 1.1 + 117.0569 C3H6FN4+ 2 117.0571 -1.78 + 118.0527 C7H6N2+ 1 118.0525 1.36 + 119.037 C7H5NO+ 1 119.0366 3.78 + 119.0605 C7H7N2+ 1 119.0604 1.3 + 120.0448 C7H6NO+ 2 120.0444 3.06 + 128.0495 C9H6N+ 2 128.0495 0.5 + 131.0609 C8H7N2+ 2 131.0604 3.92 + 132.0445 C8H6NO+ 2 132.0444 0.59 + 132.0681 C8H8N2+ 1 132.0682 -0.73 + 133.0395 C7H5N2O+ 1 133.0396 -1.33 + 134.0475 C7H6N2O+ 1 134.0475 0.39 + 134.0602 C3H7FN4O+ 2 134.0598 2.89 + 135.0554 C7H7N2O+ 1 135.0553 0.62 + 159.0555 C9H7N2O+ 1 159.0553 1.29 + 161.0708 C9H9N2O+ 1 161.0709 -0.68 + 169.0403 C10H5N2O+ 2 169.0396 3.97 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 51.0229 71326.2 8 + 52.0182 452722.8 52 + 53.0386 262098.8 30 + 63.023 218406.5 25 + 65.0386 8646777 999 + 66.0337 76590.2 8 + 67.0416 88131 10 + 68.0493 65205.5 7 + 77.0385 203860.8 23 + 78.0338 142184.9 16 + 79.0292 102825.1 11 + 79.0416 102917 11 + 79.0543 291100 33 + 80.0495 437211.5 50 + 89.0387 156532.9 18 + 90.0341 359328.3 41 + 91.0417 148773.6 17 + 91.054 91993.7 10 + 92.0495 4522515 522 + 96.0445 79519 9 + 104.0496 262956.7 30 + 105.0448 261360 30 + 106.0527 131071.2 15 + 107.0604 454587.8 52 + 110.0601 556574.9 64 + 114.0339 85823.2 9 + 116.0494 151856.5 17 + 117.0449 92999.8 10 + 117.0569 100140.4 11 + 118.0527 287756.2 33 + 119.037 213471.6 24 + 119.0605 999316.4 115 + 120.0448 79463.9 9 + 128.0495 147231.4 17 + 131.0609 81746.3 9 + 132.0445 106689.1 12 + 132.0681 147875.9 17 + 133.0395 91765.8 10 + 134.0475 592431.6 68 + 134.0602 150557.2 17 + 135.0554 114988.3 13 + 159.0555 169591 19 + 161.0708 135446.7 15 + 169.0403 61808.1 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009708.txt b/Eawag/MSBNK-Eawag-EQ10009708.txt new file mode 100644 index 00000000000..ec1c5c3674e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009708.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10009708 +RECORD_TITLE: BI-0823; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100097 +CH$NAME: BI-0823 +CH$NAME: trans-(1R,2R)-N-(1,3-benzoxazol-4-yl)-N-[2-(difluoromethoxy)ethyl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H16F2N4O3 +CH$EXACT_MASS: 374.119046812 +CH$SMILES: FC(F)OCCN(C(=O)[C@@H]1C[C@H]1C1=CC=NC=N1)C1=C2N=COC2=CC=C1 +CH$IUPAC: InChI=1S/C18H16F2N4O3/c19-18(20)26-7-6-24(14-2-1-3-15-16(14)23-10-27-15)17(25)12-8-11(12)13-4-5-21-9-22-13/h1-5,9-12,18H,6-8H2/t11-,12-/m1/s1 +CH$LINK: PUBCHEM CID:177646624 +CH$LINK: INCHIKEY BPUUILJXOFEAND-VXGBXAGGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.499 min +MS$FOCUSED_ION: BASE_PEAK 375.1263 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1263 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-0655bbd7d1c34d5a57e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.17 + 52.0182 C3H2N+ 1 52.0182 0.17 + 52.0307 C4H4+ 1 52.0308 -1.57 + 53.0386 C4H5+ 1 53.0386 0.61 + 63.0229 C5H3+ 2 63.0229 -0.53 + 64.0307 C5H4+ 2 64.0308 -0.1 + 65.0386 C5H5+ 2 65.0386 0.09 + 66.0338 C4H4N+ 1 66.0338 -0.39 + 67.0416 C4H5N+ 1 67.0417 -1.23 + 68.0491 C4H6N+ 1 68.0495 -4.97 + 77.0386 C6H5+ 2 77.0386 -0.11 + 78.0338 C5H4N+ 2 78.0338 -0.71 + 79.0293 C4H3N2+ 1 79.0291 2.37 + 79.0416 C5H5N+ 2 79.0417 -0.46 + 79.0543 C6H7+ 2 79.0542 0.85 + 80.0494 C5H6N+ 2 80.0495 -0.89 + 89.0387 C7H5+ 2 89.0386 1.13 + 90.0338 C6H4N+ 2 90.0338 -0.59 + 91.0417 C6H5N+ 2 91.0417 0.45 + 92.0494 C6H6N+ 2 92.0495 -0.43 + 95.0489 CH6FN3O+ 2 95.0489 -0.05 + 96.0445 C5H6NO+ 2 96.0444 0.7 + 104.0497 C7H6N+ 2 104.0495 2.58 + 105.0447 C6H5N2+ 1 105.0447 -0.31 + 106.0524 C6H6N2+ 1 106.0525 -1.37 + 107.0604 C6H7N2+ 1 107.0604 0.58 + 110.06 C6H8NO+ 2 110.06 -0.52 + 114.0338 C8H4N+ 2 114.0338 -0.61 + 117.0573 C8H7N+ 2 117.0573 -0.17 + 118.0524 C7H6N2+ 1 118.0525 -1.68 + 119.0365 C7H5NO+ 2 119.0366 -0.64 + 119.0604 C7H7N2+ 1 119.0604 0.08 + 134.048 C7H6N2O+ 2 134.0475 3.69 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 51.0229 295086.4 40 + 52.0182 564314.6 77 + 52.0307 94691.8 13 + 53.0386 422978.3 58 + 63.0229 558617.1 76 + 64.0307 103562.6 14 + 65.0386 7250781.5 999 + 66.0338 119828.8 16 + 67.0416 155151.9 21 + 68.0491 58071 8 + 77.0386 250602.6 34 + 78.0338 177940.6 24 + 79.0293 136860 18 + 79.0416 255407.2 35 + 79.0543 203514.9 28 + 80.0494 345966 47 + 89.0387 242355 33 + 90.0338 282598.4 38 + 91.0417 284100.5 39 + 92.0494 1376254.5 189 + 95.0489 231161.9 31 + 96.0445 96329 13 + 104.0497 152833.2 21 + 105.0447 331791 45 + 106.0524 245737 33 + 107.0604 158489 21 + 110.06 169286.1 23 + 114.0338 86000.7 11 + 117.0573 53069.5 7 + 118.0524 201955.9 27 + 119.0365 61456 8 + 119.0604 147989.8 20 + 134.048 200562.6 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009709.txt b/Eawag/MSBNK-Eawag-EQ10009709.txt new file mode 100644 index 00000000000..a72720d498c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009709.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10009709 +RECORD_TITLE: BI-0823; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100097 +CH$NAME: BI-0823 +CH$NAME: trans-(1R,2R)-N-(1,3-benzoxazol-4-yl)-N-[2-(difluoromethoxy)ethyl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H16F2N4O3 +CH$EXACT_MASS: 374.119046812 +CH$SMILES: FC(F)OCCN(C(=O)[C@@H]1C[C@H]1C1=CC=NC=N1)C1=C2N=COC2=CC=C1 +CH$IUPAC: InChI=1S/C18H16F2N4O3/c19-18(20)26-7-6-24(14-2-1-3-15-16(14)23-10-27-15)17(25)12-8-11(12)13-4-5-21-9-22-13/h1-5,9-12,18H,6-8H2/t11-,12-/m1/s1 +CH$LINK: PUBCHEM CID:177646624 +CH$LINK: INCHIKEY BPUUILJXOFEAND-VXGBXAGGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.499 min +MS$FOCUSED_ION: BASE_PEAK 375.1263 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1263 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-b5737f0d00251ef0842b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.75 + 51.0229 C4H3+ 1 51.0229 0.35 + 52.0182 C3H2N+ 1 52.0182 -0.27 + 52.0308 C4H4+ 1 52.0308 1.8 + 53.0386 C4H5+ 1 53.0386 0.9 + 62.0152 C5H2+ 1 62.0151 1.91 + 63.0229 C5H3+ 2 63.0229 0.13 + 64.0308 C5H4+ 2 64.0308 1.45 + 65.0386 C5H5+ 2 65.0386 0.2 + 66.0338 C4H4N+ 1 66.0338 -0.5 + 67.0417 C4H5N+ 1 67.0417 1.27 + 77.0386 C6H5+ 2 77.0386 -0.01 + 78.034 C5H4N+ 2 78.0338 1.83 + 79.0289 C4H3N2+ 1 79.0291 -2.26 + 80.0496 C5H6N+ 2 80.0495 1.59 + 89.0385 C7H5+ 2 89.0386 -1.02 + 90.034 C6H4N+ 2 90.0338 1.44 + 91.0418 C6H5N+ 2 91.0417 1.38 + 92.0496 C6H6N+ 2 92.0495 1.22 + 95.049 CH6FN3O+ 2 95.0489 0.91 + 96.0443 C5H6NO+ 2 96.0444 -0.57 + 104.0496 C7H6N+ 2 104.0495 1.11 + 105.0447 C6H5N2+ 1 105.0447 -0.02 + 106.0523 C6H6N2+ 1 106.0525 -2.23 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 50.0151 192205.7 43 + 51.0229 473331.7 107 + 52.0182 927327.8 211 + 52.0308 147848.2 33 + 53.0386 213909.8 48 + 62.0152 111793 25 + 63.0229 885863.9 201 + 64.0308 120085.8 27 + 65.0386 4388917 999 + 66.0338 59474.9 13 + 67.0417 160168.9 36 + 77.0386 160214.6 36 + 78.034 213856.8 48 + 79.0289 66761.7 15 + 80.0496 173264.2 39 + 89.0385 182222.1 41 + 90.034 132230.1 30 + 91.0418 249940.4 56 + 92.0496 334521.2 76 + 95.049 163209.8 37 + 96.0443 77639.1 17 + 104.0496 115847 26 + 105.0447 212839 48 + 106.0523 101607.3 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009801.txt b/Eawag/MSBNK-Eawag-EQ10009801.txt new file mode 100644 index 00000000000..83ab8d5bcd9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009801.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ10009801 +RECORD_TITLE: BI_224436; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100098 +CH$NAME: BI_224436 +CH$NAME: 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)- +CH$NAME: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H26N2O4 +CH$EXACT_MASS: 442.189257312 +CH$SMILES: CC1=NC2=CC=CC=C2C(C2=C3N=CC=C4CCOC(C=C2)=C34)=C1[C@H](OC(C)(C)C)C(O)=O +CH$IUPAC: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 +CH$LINK: PUBCHEM CID:66561902 +CH$LINK: INCHIKEY MIXIIJCBELCMCZ-VWLOTQADSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 443.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0003900000-00091be122ed77e30b15 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 172.0757 C11H10NO+ 1 172.0757 0.03 + 315.1498 C21H19N2O+ 1 315.1492 2.03 + 343.1442 C22H19N2O2+ 1 343.1441 0.14 + 399.2069 C26H27N2O2+ 1 399.2067 0.56 + 443.1968 C27H27N2O4+ 1 443.1965 0.55 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 172.0757 24820724 26 + 315.1498 5573216.5 5 + 343.1442 145707280 153 + 399.2069 175113424 184 + 443.1968 946610560 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009802.txt b/Eawag/MSBNK-Eawag-EQ10009802.txt new file mode 100644 index 00000000000..472c15f4ce5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009802.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10009802 +RECORD_TITLE: BI_224436; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100098 +CH$NAME: BI_224436 +CH$NAME: 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)- +CH$NAME: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H26N2O4 +CH$EXACT_MASS: 442.189257312 +CH$SMILES: CC1=NC2=CC=CC=C2C(C2=C3N=CC=C4CCOC(C=C2)=C34)=C1[C@H](OC(C)(C)C)C(O)=O +CH$IUPAC: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 +CH$LINK: PUBCHEM CID:66561902 +CH$LINK: INCHIKEY MIXIIJCBELCMCZ-VWLOTQADSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 443.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dj-0509000000-dbe5d40fc0ae05ac564d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 172.0757 C11H10NO+ 1 172.0757 -0.23 + 313.1335 C21H17N2O+ 1 313.1335 -0.12 + 315.1491 C21H19N2O+ 1 315.1492 -0.29 + 325.1337 C22H17N2O+ 1 325.1335 0.39 + 343.1442 C22H19N2O2+ 1 343.1441 0.14 + 387.133 C23H19N2O4+ 1 387.1339 -2.41 + 399.2068 C26H27N2O2+ 1 399.2067 0.25 + 443.1964 C27H27N2O4+ 1 443.1965 -0.28 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 172.0757 445848576 999 + 313.1335 22065308 49 + 315.1491 136042336 304 + 325.1337 108136664 242 + 343.1442 165871552 371 + 387.133 3985295.2 8 + 399.2068 332208704 744 + 443.1964 17849150 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009803.txt b/Eawag/MSBNK-Eawag-EQ10009803.txt new file mode 100644 index 00000000000..50b1e04202b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009803.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10009803 +RECORD_TITLE: BI_224436; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100098 +CH$NAME: BI_224436 +CH$NAME: 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)- +CH$NAME: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H26N2O4 +CH$EXACT_MASS: 442.189257312 +CH$SMILES: CC1=NC2=CC=CC=C2C(C2=C3N=CC=C4CCOC(C=C2)=C34)=C1[C@H](OC(C)(C)C)C(O)=O +CH$IUPAC: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 +CH$LINK: PUBCHEM CID:66561902 +CH$LINK: INCHIKEY MIXIIJCBELCMCZ-VWLOTQADSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 443.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0908000000-054c5638681e4bd1835a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 118.0653 C8H8N+ 1 118.0651 1.66 + 144.0805 C10H10N+ 1 144.0808 -1.74 + 172.0757 C11H10NO+ 1 172.0757 -0.05 + 198.0909 C13H12NO+ 1 198.0913 -2.4 + 223.0989 C15H13NO+ 1 223.0992 -1.3 + 297.1011 C20H13N2O+ 1 297.1022 -3.7 + 300.1256 C20H16N2O+ 1 300.1257 -0.32 + 310.1101 C21H14N2O+ 1 310.1101 0.09 + 313.1338 C21H17N2O+ 1 313.1335 0.76 + 314.1378 C18H20NO4+ 1 314.1387 -2.8 + 315.1495 C21H19N2O+ 1 315.1492 0.87 + 324.1251 C22H16N2O+ 1 324.1257 -2.02 + 325.1338 C22H17N2O+ 1 325.1335 0.95 + 343.1448 C22H19N2O2+ 1 343.1441 2.01 + 399.2071 C26H27N2O2+ 1 399.2067 1.02 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 118.0653 12914785 23 + 144.0805 25219474 44 + 172.0757 560894400 999 + 198.0909 7508002.5 13 + 223.0989 16809476 29 + 297.1011 4444437.5 7 + 300.1256 8390548 14 + 310.1101 31111348 55 + 313.1338 98238224 174 + 314.1378 5062775 9 + 315.1495 110544496 196 + 324.1251 12077778 21 + 325.1338 227142784 404 + 343.1448 30974212 55 + 399.2071 23152074 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009804.txt b/Eawag/MSBNK-Eawag-EQ10009804.txt new file mode 100644 index 00000000000..99e78eec855 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009804.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ10009804 +RECORD_TITLE: BI_224436; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100098 +CH$NAME: BI_224436 +CH$NAME: 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)- +CH$NAME: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H26N2O4 +CH$EXACT_MASS: 442.189257312 +CH$SMILES: CC1=NC2=CC=CC=C2C(C2=C3N=CC=C4CCOC(C=C2)=C34)=C1[C@H](OC(C)(C)C)C(O)=O +CH$IUPAC: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 +CH$LINK: PUBCHEM CID:66561902 +CH$LINK: INCHIKEY MIXIIJCBELCMCZ-VWLOTQADSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 443.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0914000000-1c86b3176f1224900f4a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.07 C4H9+ 1 57.0699 2.63 + 118.0653 C8H8N+ 1 118.0651 1.4 + 144.0809 C10H10N+ 1 144.0808 0.7 + 172.0757 C11H10NO+ 1 172.0757 -0.05 + 184.0758 C12H10NO+ 1 184.0757 0.52 + 198.0908 C13H12NO+ 1 198.0913 -2.94 + 208.0762 C14H10NO+ 1 208.0757 2.53 + 222.0917 C15H12NO+ 1 222.0913 1.77 + 223.0992 C15H13NO+ 1 223.0992 0.27 + 295.0858 C20H11N2O+ 1 295.0866 -2.51 + 297.1014 C20H13N2O+ 1 297.1022 -2.88 + 299.1173 C20H15N2O+ 1 299.1179 -2.12 + 300.1266 C20H16N2O+ 1 300.1257 2.93 + 309.1023 C21H13N2O+ 1 309.1022 0.32 + 310.1098 C21H14N2O+ 1 310.1101 -0.7 + 313.1335 C21H17N2O+ 1 313.1335 -0.22 + 314.1375 C18H20NO4+ 1 314.1387 -3.87 + 323.1186 C22H15N2O+ 1 323.1179 2.25 + 324.1265 C22H16N2O+ 1 324.1257 2.4 + 325.1337 C22H17N2O+ 1 325.1335 0.39 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 57.07 3913854.8 7 + 118.0653 28055548 55 + 144.0809 68165912 134 + 172.0757 505313920 999 + 184.0758 8743331 17 + 198.0908 11922174 23 + 208.0762 7550644 14 + 222.0917 5882702.5 11 + 223.0992 21935080 43 + 295.0858 14880381 29 + 297.1014 12975625 25 + 299.1173 11431675 22 + 300.1266 15506039 30 + 309.1023 16665225 32 + 310.1098 55236032 109 + 313.1335 123288352 243 + 314.1375 4810443 9 + 323.1186 5236381 10 + 324.1265 16126550 31 + 325.1337 75598648 149 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009805.txt b/Eawag/MSBNK-Eawag-EQ10009805.txt new file mode 100644 index 00000000000..d58c5081d57 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009805.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ10009805 +RECORD_TITLE: BI_224436; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100098 +CH$NAME: BI_224436 +CH$NAME: 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)- +CH$NAME: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H26N2O4 +CH$EXACT_MASS: 442.189257312 +CH$SMILES: CC1=NC2=CC=CC=C2C(C2=C3N=CC=C4CCOC(C=C2)=C34)=C1[C@H](OC(C)(C)C)C(O)=O +CH$IUPAC: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 +CH$LINK: PUBCHEM CID:66561902 +CH$LINK: INCHIKEY MIXIIJCBELCMCZ-VWLOTQADSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 443.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0922000000-b82fe8a3dfbe2b02f70d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.98 + 77.0388 C6H5+ 1 77.0386 2.37 + 103.054 C8H7+ 1 103.0542 -2.03 + 118.0652 C8H8N+ 1 118.0651 0.37 + 128.0494 C9H6N+ 1 128.0495 -0.93 + 144.0808 C10H10N+ 1 144.0808 -0.04 + 146.0602 C9H8NO+ 1 146.06 0.99 + 157.0526 C10H7NO+ 1 157.0522 2.62 + 172.0756 C11H10NO+ 1 172.0757 -0.32 + 184.075 C12H10NO+ 1 184.0757 -3.71 + 198.091 C13H12NO+ 1 198.0913 -1.86 + 208.0757 C14H10NO+ 1 208.0757 0.26 + 222.0905 C15H12NO+ 1 222.0913 -3.93 + 223.0996 C15H13NO+ 1 223.0992 1.78 + 267.0927 C19H11N2+ 1 267.0917 3.72 + 281.1083 C20H13N2+ 1 281.1073 3.36 + 282.1147 C20H14N2+ 1 282.1151 -1.67 + 285.1026 C19H13N2O+ 1 285.1022 1.25 + 295.0869 C20H11N2O+ 1 295.0866 1.01 + 295.1238 C21H15N2+ 1 295.123 2.84 + 297.1023 C20H13N2O+ 1 297.1022 0.2 + 299.1173 C20H15N2O+ 1 299.1179 -1.82 + 300.1261 C20H16N2O+ 1 300.1257 1.2 + 307.1226 C22H15N2+ 1 307.123 -1.12 + 309.1024 C21H13N2O+ 1 309.1022 0.52 + 310.1098 C21H14N2O+ 1 310.1101 -0.99 + 313.1336 C21H17N2O+ 1 313.1335 0.17 + 323.119 C22H15N2O+ 1 323.1179 3.58 + 324.1253 C22H16N2O+ 1 324.1257 -1.18 + 325.1342 C22H17N2O+ 1 325.1335 1.89 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 57.0698 4214176 10 + 77.0388 2720636.5 6 + 103.054 2611819.8 6 + 118.0652 29470218 71 + 128.0494 6647339.5 16 + 144.0808 141588112 344 + 146.0602 2944145.2 7 + 157.0526 10980573 26 + 172.0756 410595744 999 + 184.075 6563285 15 + 198.091 10379206 25 + 208.0757 19616940 47 + 222.0905 5561955 13 + 223.0996 7294930 17 + 267.0927 6995536.5 17 + 281.1083 7170299.5 17 + 282.1147 16070211 39 + 285.1026 5053568 12 + 295.0869 37061460 90 + 295.1238 4158179.5 10 + 297.1023 19356182 47 + 299.1173 24020658 58 + 300.1261 5134126 12 + 307.1226 8147420 19 + 309.1024 40708216 99 + 310.1098 24744670 60 + 313.1336 92865064 225 + 323.119 8867489 21 + 324.1253 5494973.5 13 + 325.1342 10506875 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009806.txt b/Eawag/MSBNK-Eawag-EQ10009806.txt new file mode 100644 index 00000000000..6ea92dcf4dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009806.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Eawag-EQ10009806 +RECORD_TITLE: BI_224436; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100098 +CH$NAME: BI_224436 +CH$NAME: 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)- +CH$NAME: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H26N2O4 +CH$EXACT_MASS: 442.189257312 +CH$SMILES: CC1=NC2=CC=CC=C2C(C2=C3N=CC=C4CCOC(C=C2)=C34)=C1[C@H](OC(C)(C)C)C(O)=O +CH$IUPAC: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 +CH$LINK: PUBCHEM CID:66561902 +CH$LINK: INCHIKEY MIXIIJCBELCMCZ-VWLOTQADSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 443.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006x-0931000000-1b3a1c18d59a0d589f4b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.58 + 77.0387 C6H5+ 1 77.0386 1.57 + 95.0493 C6H7O+ 1 95.0491 1.78 + 103.0544 C8H7+ 1 103.0542 1.67 + 115.0546 C9H7+ 1 115.0542 2.9 + 117.07 C9H9+ 1 117.0699 1.31 + 118.0652 C8H8N+ 1 118.0651 0.63 + 128.0494 C9H6N+ 1 128.0495 -0.33 + 129.0574 C9H7N+ 1 129.0573 0.39 + 142.0658 C10H8N+ 1 142.0651 4.55 + 143.0731 C10H9N+ 1 143.073 0.9 + 144.0808 C10H10N+ 1 144.0808 0.17 + 146.0604 C9H8NO+ 1 146.06 2.76 + 157.0523 C10H7NO+ 1 157.0522 0.48 + 172.0757 C11H10NO+ 1 172.0757 0.21 + 179.0732 C13H9N+ 1 179.073 1.44 + 184.0754 C12H10NO+ 1 184.0757 -1.56 + 208.0759 C14H10NO+ 1 208.0757 0.84 + 222.0916 C15H12NO+ 1 222.0913 1.15 + 240.0805 C18H10N+ 1 240.0808 -1.17 + 242.096 C18H12N+ 1 242.0964 -1.58 + 267.0913 C19H11N2+ 1 267.0917 -1.42 + 269.1068 C19H13N2+ 1 269.1073 -2.07 + 270.1154 C19H14N2+ 1 270.1151 0.94 + 280.1002 C20H12N2+ 1 280.0995 2.32 + 281.1076 C20H13N2+ 1 281.1073 0.86 + 282.1149 C20H14N2+ 1 282.1151 -0.91 + 283.0876 C19H11N2O+ 1 283.0866 3.71 + 293.1072 C21H13N2+ 1 293.1073 -0.39 + 295.0866 C20H11N2O+ 1 295.0866 -0.03 + 295.1235 C21H15N2+ 1 295.123 1.81 + 297.1024 C20H13N2O+ 1 297.1022 0.41 + 299.118 C20H15N2O+ 1 299.1179 0.22 + 309.1025 C21H13N2O+ 1 309.1022 0.92 + 310.1098 C21H14N2O+ 1 310.1101 -0.99 + 313.1336 C21H17N2O+ 1 313.1335 0.07 + 323.1191 C22H15N2O+ 1 323.1179 3.67 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 57.0698 2539453.2 11 + 77.0387 12488986 56 + 95.0493 7366567 33 + 103.0544 13028947 58 + 115.0546 4528101 20 + 117.07 6873426.5 30 + 118.0652 17385160 78 + 128.0494 22226136 99 + 129.0574 12616043 56 + 142.0658 3507182.2 15 + 143.0731 33927360 152 + 144.0808 220439584 991 + 146.0604 8722625 39 + 157.0523 21537760 96 + 172.0757 222043152 999 + 179.0732 2992877 13 + 184.0754 5639201.5 25 + 208.0759 19595356 88 + 222.0916 2651162.5 11 + 240.0805 2556371.8 11 + 242.096 8476179 38 + 267.0913 14610944 65 + 269.1068 8800186 39 + 270.1154 20944540 94 + 280.1002 5347834.5 24 + 281.1076 15108142 67 + 282.1149 7625484.5 34 + 283.0876 6947392.5 31 + 293.1072 4447411.5 20 + 295.0866 30287280 136 + 295.1235 5334588 24 + 297.1024 26450232 119 + 299.118 22504700 101 + 309.1025 40774624 183 + 310.1098 5388674.5 24 + 313.1336 33473178 150 + 323.1191 7799005 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009807.txt b/Eawag/MSBNK-Eawag-EQ10009807.txt new file mode 100644 index 00000000000..5e93263e181 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009807.txt @@ -0,0 +1,127 @@ +ACCESSION: MSBNK-Eawag-EQ10009807 +RECORD_TITLE: BI_224436; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100098 +CH$NAME: BI_224436 +CH$NAME: 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)- +CH$NAME: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H26N2O4 +CH$EXACT_MASS: 442.189257312 +CH$SMILES: CC1=NC2=CC=CC=C2C(C2=C3N=CC=C4CCOC(C=C2)=C34)=C1[C@H](OC(C)(C)C)C(O)=O +CH$IUPAC: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 +CH$LINK: PUBCHEM CID:66561902 +CH$LINK: INCHIKEY MIXIIJCBELCMCZ-VWLOTQADSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 443.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002f-1930000000-d4cf1a1109f5683e6023 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.25 + 53.0386 C4H5+ 1 53.0386 0.4 + 77.0386 C6H5+ 1 77.0386 -0.11 + 91.0543 C7H7+ 1 91.0542 0.42 + 95.0492 C6H7O+ 1 95.0491 0.1 + 102.0467 C8H6+ 1 102.0464 2.79 + 103.0542 C8H7+ 1 103.0542 -0.03 + 105.0446 C6H5N2+ 1 105.0447 -0.82 + 115.0542 C9H7+ 1 115.0542 0.05 + 117.0698 C9H9+ 1 117.0699 -0.78 + 118.0648 C8H8N+ 1 118.0651 -2.93 + 127.054 C10H7+ 1 127.0542 -1.75 + 128.0496 C9H6N+ 1 128.0495 0.62 + 129.0572 C9H7N+ 1 129.0573 -0.56 + 142.0651 C10H8N+ 1 142.0651 0.04 + 143.0729 C10H9N+ 1 143.073 -0.48 + 144.0807 C10H10N+ 1 144.0808 -0.25 + 146.0597 C9H8NO+ 1 146.06 -2.25 + 154.0651 C11H8N+ 1 154.0651 0 + 157.0525 C10H7NO+ 1 157.0522 1.65 + 172.0757 C11H10NO+ 1 172.0757 0.21 + 178.0653 C13H8N+ 1 178.0651 1 + 208.0759 C14H10NO+ 1 208.0757 0.84 + 228.0806 C17H10N+ 1 228.0808 -0.72 + 240.0816 C18H10N+ 1 240.0808 3.59 + 241.089 C18H11N+ 1 241.0886 1.69 + 242.0966 C18H12N+ 1 242.0964 0.82 + 255.0915 C18H11N2+ 1 255.0917 -0.79 + 256.0994 C18H12N2+ 1 256.0995 -0.48 + 266.0839 C19H10N2+ 1 266.0838 0.22 + 267.0929 C19H11N2+ 1 267.0917 4.75 + 268.0993 C19H12N2+ 1 268.0995 -0.9 + 269.1081 C19H13N2+ 1 269.1073 2.92 + 270.1157 C19H14N2+ 1 270.1151 2.18 + 279.0913 C20H11N2+ 1 279.0917 -1.45 + 280.0996 C20H12N2+ 1 280.0995 0.25 + 281.1081 C20H13N2+ 1 281.1073 2.71 + 283.0871 C19H11N2O+ 1 283.0866 1.67 + 293.1086 C21H13N2+ 1 293.1073 4.19 + 295.0866 C20H11N2O+ 1 295.0866 0.18 + 297.1017 C20H13N2O+ 1 297.1022 -1.95 + 309.1028 C21H13N2O+ 1 309.1022 1.71 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 51.023 4777818.5 39 + 53.0386 6810573 56 + 77.0386 38840772 325 + 91.0543 8248181 69 + 95.0492 28620078 239 + 102.0467 5650542 47 + 103.0542 39409924 329 + 105.0446 11385112 95 + 115.0542 15478146 129 + 117.0698 6550829.5 54 + 118.0648 3550488.8 29 + 127.054 5059817.5 42 + 128.0496 47164540 394 + 129.0572 38714816 323 + 142.0651 7934467.5 66 + 143.0729 65637628 549 + 144.0807 119388168 999 + 146.0597 11986548 100 + 154.0651 5105830.5 42 + 157.0525 9243235 77 + 172.0757 23188650 194 + 178.0653 4183150 35 + 208.0759 7258301.5 60 + 228.0806 5383027 45 + 240.0816 8227686 68 + 241.089 3999487 33 + 242.0966 22651778 189 + 255.0915 17611936 147 + 256.0994 4010817.2 33 + 266.0839 19835122 165 + 267.0929 6728804.5 56 + 268.0993 5402207 45 + 269.1081 11892715 99 + 270.1157 2421170.5 20 + 279.0913 9353492 78 + 280.0996 10642913 89 + 281.1081 7264908 60 + 283.0871 4703763 39 + 293.1086 2964114.5 24 + 295.0866 5191931 43 + 297.1017 7917788.5 66 + 309.1028 6459203.5 54 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009808.txt b/Eawag/MSBNK-Eawag-EQ10009808.txt new file mode 100644 index 00000000000..074f345ad24 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009808.txt @@ -0,0 +1,135 @@ +ACCESSION: MSBNK-Eawag-EQ10009808 +RECORD_TITLE: BI_224436; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100098 +CH$NAME: BI_224436 +CH$NAME: 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)- +CH$NAME: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H26N2O4 +CH$EXACT_MASS: 442.189257312 +CH$SMILES: CC1=NC2=CC=CC=C2C(C2=C3N=CC=C4CCOC(C=C2)=C34)=C1[C@H](OC(C)(C)C)C(O)=O +CH$IUPAC: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 +CH$LINK: PUBCHEM CID:66561902 +CH$LINK: INCHIKEY MIXIIJCBELCMCZ-VWLOTQADSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 443.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-5930000000-8652d8a0e1298f5dc6a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0153 C4H2+ 1 50.0151 3.42 + 51.0229 C4H3+ 1 51.0229 -0.02 + 53.0386 C4H5+ 1 53.0386 0.18 + 65.0387 C5H5+ 1 65.0386 1.61 + 75.023 C6H3+ 1 75.0229 0.49 + 77.0385 C6H5+ 1 77.0386 -0.9 + 78.0466 C6H6+ 1 78.0464 2.68 + 89.0385 C7H5+ 1 89.0386 -0.67 + 90.0465 C7H6+ 1 90.0464 0.56 + 91.0542 C7H7+ 1 91.0542 -0.25 + 95.0491 C6H7O+ 1 95.0491 -0.47 + 101.0385 C8H5+ 1 101.0386 -0.67 + 102.0464 C8H6+ 1 102.0464 -0.42 + 103.0542 C8H7+ 1 103.0542 -0.47 + 105.0448 C6H5N2+ 1 105.0447 0.42 + 115.0542 C9H7+ 1 115.0542 -0.35 + 116.0621 C9H8+ 1 116.0621 0.32 + 117.0575 C8H7N+ 1 117.0573 1.92 + 128.0495 C9H6N+ 1 128.0495 0.14 + 129.0445 C8H5N2+ 1 129.0447 -1.6 + 129.0569 C9H7N+ 1 129.0573 -3.28 + 141.057 C10H7N+ 1 141.0573 -2.36 + 142.065 C10H8N+ 1 142.0651 -1.04 + 143.0729 C10H9N+ 1 143.073 -0.06 + 144.0808 C10H10N+ 1 144.0808 0.27 + 146.0598 C9H8NO+ 1 146.06 -1.42 + 152.0623 C12H8+ 1 152.0621 1.96 + 154.0652 C11H8N+ 1 154.0651 0.49 + 178.065 C13H8N+ 1 178.0651 -0.63 + 200.0625 C16H8+ 1 200.0621 2.01 + 213.0704 C17H9+ 1 213.0699 2.61 + 214.0657 C16H8N+ 1 214.0651 2.55 + 227.0737 C17H9N+ 1 227.073 3.29 + 228.0803 C17H10N+ 1 228.0808 -2.2 + 238.0655 C18H8N+ 1 238.0651 1.67 + 239.0727 C18H9N+ 1 239.073 -1.26 + 240.0814 C18H10N+ 1 240.0808 2.45 + 241.0886 C18H11N+ 1 241.0886 -0.14 + 242.0965 C18H12N+ 1 242.0964 0.38 + 251.0731 C19H9N+ 1 251.073 0.59 + 252.0812 C19H10N+ 1 252.0808 1.69 + 255.0924 C18H11N2+ 1 255.0917 2.98 + 266.0837 C19H10N2+ 1 266.0838 -0.47 + 267.0924 C19H11N2+ 1 267.0917 2.57 + 268.0996 C19H12N2+ 1 268.0995 0.47 + 279.0918 C20H11N2+ 1 279.0917 0.52 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 50.0153 2129795.8 27 + 51.0229 19191752 249 + 53.0386 10363868 135 + 65.0387 3960274.8 51 + 75.023 6323441.5 82 + 77.0385 76690824 999 + 78.0466 2585956 33 + 89.0385 6453498 84 + 90.0465 5098863 66 + 91.0542 12427807 161 + 95.0491 46150788 601 + 101.0385 5565984 72 + 102.0464 18433582 240 + 103.0542 27791380 362 + 105.0448 18631624 242 + 115.0542 40765488 531 + 116.0621 5483101.5 71 + 117.0575 10576756 137 + 128.0495 40210292 523 + 129.0445 5268150.5 68 + 129.0569 29634510 386 + 141.057 3174498.2 41 + 142.065 12757551 166 + 143.0729 41079440 535 + 144.0808 30055374 391 + 146.0598 9971075 129 + 152.0623 5025693.5 65 + 154.0652 6804062.5 88 + 178.065 6072199.5 79 + 200.0625 9227918 120 + 213.0704 5437557.5 70 + 214.0657 2879522.2 37 + 227.0737 8252458 107 + 228.0803 9909106 129 + 238.0655 7667428 99 + 239.0727 4216012 54 + 240.0814 9046111 117 + 241.0886 7542560 98 + 242.0965 10502763 136 + 251.0731 3763465.5 49 + 252.0812 4167284.5 54 + 255.0924 8976339 116 + 266.0837 11683451 152 + 267.0924 7639690 99 + 268.0996 3357392.2 43 + 279.0918 12288844 160 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009809.txt b/Eawag/MSBNK-Eawag-EQ10009809.txt new file mode 100644 index 00000000000..b7669d2add5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009809.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Eawag-EQ10009809 +RECORD_TITLE: BI_224436; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100098 +CH$NAME: BI_224436 +CH$NAME: 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)- +CH$NAME: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H26N2O4 +CH$EXACT_MASS: 442.189257312 +CH$SMILES: CC1=NC2=CC=CC=C2C(C2=C3N=CC=C4CCOC(C=C2)=C34)=C1[C@H](OC(C)(C)C)C(O)=O +CH$IUPAC: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 +CH$LINK: PUBCHEM CID:66561902 +CH$LINK: INCHIKEY MIXIIJCBELCMCZ-VWLOTQADSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.605 min +MS$FOCUSED_ION: BASE_PEAK 443.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fba-9720000000-8049adcf0f2ee48fe57c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.16 + 51.0229 C4H3+ 1 51.0229 -0.32 + 53.0385 C4H5+ 1 53.0386 -0.54 + 65.0387 C5H5+ 1 65.0386 1.14 + 75.0229 C6H3+ 1 75.0229 -0.93 + 77.0385 C6H5+ 1 77.0386 -0.51 + 78.0464 C6H6+ 1 78.0464 -0.65 + 89.0386 C7H5+ 1 89.0386 0.61 + 90.0463 C7H6+ 1 90.0464 -1.39 + 91.0542 C7H7+ 1 91.0542 -0.41 + 95.0491 C6H7O+ 1 95.0491 -0.31 + 101.0388 C8H5+ 1 101.0386 2.5 + 102.0464 C8H6+ 1 102.0464 -0.12 + 103.0543 C8H7+ 1 103.0542 0.34 + 105.0446 C6H5N2+ 1 105.0447 -0.82 + 115.0541 C9H7+ 1 115.0542 -1.01 + 116.0619 C9H8+ 1 116.0621 -0.93 + 117.0573 C8H7N+ 1 117.0573 -0.3 + 128.0497 C9H6N+ 1 128.0495 1.69 + 129.0446 C8H5N2+ 1 129.0447 -1.01 + 129.0572 C9H7N+ 1 129.0573 -0.56 + 139.0539 C11H7+ 1 139.0542 -2.43 + 141.0572 C10H7N+ 1 141.0573 -0.95 + 142.0654 C10H8N+ 1 142.0651 2.08 + 143.0728 C10H9N+ 1 143.073 -0.8 + 144.0809 C10H10N+ 1 144.0808 0.8 + 146.0603 C9H8NO+ 1 146.06 2.03 + 152.0623 C12H8+ 1 152.0621 1.76 + 154.0654 C11H8N+ 1 154.0651 1.48 + 178.0655 C13H8N+ 1 178.0651 1.95 + 200.0621 C16H8+ 1 200.0621 0.33 + 213.0701 C17H9+ 1 213.0699 1.11 + 214.0651 C16H8N+ 1 214.0651 -0.23 + 227.0728 C17H9N+ 1 227.073 -0.74 + 238.0654 C18H8N+ 1 238.0651 1.1 + 239.0726 C18H9N+ 1 239.073 -1.64 + 240.0811 C18H10N+ 1 240.0808 1.18 + 266.0846 C19H10N2+ 1 266.0838 2.86 + 267.0918 C19H11N2+ 1 267.0917 0.63 + 279.0915 C20H11N2+ 1 279.0917 -0.58 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 50.015 9655517 136 + 51.0229 36714960 519 + 53.0385 11267714 159 + 65.0387 6848733.5 96 + 75.0229 18061366 255 + 77.0385 70601800 999 + 78.0464 7104300.5 100 + 89.0386 15088442 213 + 90.0463 7426223.5 105 + 91.0542 14972462 211 + 95.0491 59103576 836 + 101.0388 3424430.2 48 + 102.0464 26668314 377 + 103.0543 13181987 186 + 105.0446 18999698 268 + 115.0541 43375108 613 + 116.0619 3602101 50 + 117.0573 5989318 84 + 128.0497 28976744 410 + 129.0446 8973816 126 + 129.0572 10684726 151 + 139.0539 3012542.2 42 + 141.0572 2706443 38 + 142.0654 6380443 90 + 143.0728 12672063 179 + 144.0809 5027847.5 71 + 146.0603 6546122.5 92 + 152.0623 2581975.5 36 + 154.0654 3514770.8 49 + 178.0655 4482510.5 63 + 200.0621 24042446 340 + 213.0701 4257656.5 60 + 214.0651 6740712 95 + 227.0728 7342821 103 + 238.0654 7911080 111 + 239.0726 2571594.8 36 + 240.0811 5884183 83 + 266.0846 4569557.5 64 + 267.0918 2289297.5 32 + 279.0915 3587603.2 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009851.txt b/Eawag/MSBNK-Eawag-EQ10009851.txt new file mode 100644 index 00000000000..b3f21071a8a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009851.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10009851 +RECORD_TITLE: BI_224436; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100098 +CH$NAME: BI_224436 +CH$NAME: 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)- +CH$NAME: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H26N2O4 +CH$EXACT_MASS: 442.189257312 +CH$SMILES: CC1=NC2=CC=CC=C2C(C2=C3N=CC=C4CCOC(C=C2)=C34)=C1[C@H](OC(C)(C)C)C(O)=O +CH$IUPAC: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 +CH$LINK: PUBCHEM CID:66561902 +CH$LINK: INCHIKEY MIXIIJCBELCMCZ-VWLOTQADSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.594 min +MS$FOCUSED_ION: BASE_PEAK 441.1818 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0009000000-fc2d53bb8b60a96eec15 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 311.119 C21H15N2O- 1 311.119 0.2 + 323.1191 C22H15N2O- 1 323.119 0.23 + 339.1128 C22H15N2O2- 1 339.1139 -3.37 + 397.1923 C26H25N2O2- 1 397.1922 0.26 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 311.119 221415.9 14 + 323.1191 1499840.5 95 + 339.1128 231275.5 14 + 397.1923 15759168 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009852.txt b/Eawag/MSBNK-Eawag-EQ10009852.txt new file mode 100644 index 00000000000..d3cae00ae9d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009852.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10009852 +RECORD_TITLE: BI_224436; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100098 +CH$NAME: BI_224436 +CH$NAME: 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)- +CH$NAME: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H26N2O4 +CH$EXACT_MASS: 442.189257312 +CH$SMILES: CC1=NC2=CC=CC=C2C(C2=C3N=CC=C4CCOC(C=C2)=C34)=C1[C@H](OC(C)(C)C)C(O)=O +CH$IUPAC: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 +CH$LINK: PUBCHEM CID:66561902 +CH$LINK: INCHIKEY MIXIIJCBELCMCZ-VWLOTQADSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.594 min +MS$FOCUSED_ION: BASE_PEAK 441.1818 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0009000000-6cf3baa85333ddffc2f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 311.1193 C21H15N2O- 1 311.119 0.98 + 323.119 C22H15N2O- 1 323.119 -0.06 + 339.1137 C22H15N2O2- 1 339.1139 -0.49 + 397.1922 C26H25N2O2- 1 397.1922 0.02 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 311.1193 248555.4 15 + 323.119 3189062.5 195 + 339.1137 72334.5 4 + 397.1922 16323381 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009853.txt b/Eawag/MSBNK-Eawag-EQ10009853.txt new file mode 100644 index 00000000000..4abe5484fd9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009853.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10009853 +RECORD_TITLE: BI_224436; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100098 +CH$NAME: BI_224436 +CH$NAME: 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)- +CH$NAME: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H26N2O4 +CH$EXACT_MASS: 442.189257312 +CH$SMILES: CC1=NC2=CC=CC=C2C(C2=C3N=CC=C4CCOC(C=C2)=C34)=C1[C@H](OC(C)(C)C)C(O)=O +CH$IUPAC: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 +CH$LINK: PUBCHEM CID:66561902 +CH$LINK: INCHIKEY MIXIIJCBELCMCZ-VWLOTQADSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.594 min +MS$FOCUSED_ION: BASE_PEAK 441.1818 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dj-0009000000-dbc3523c8dabe0c7b3ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 170.0613 C11H8NO- 1 170.0611 0.79 + 246.0929 C17H12NO- 1 246.0924 2.01 + 295.1251 C21H15N2- 1 295.1241 3.39 + 296.1065 C18H16O4- 1 296.1054 3.75 + 305.1081 C22H13N2- 1 305.1084 -1.1 + 307.0878 C21H11N2O- 1 307.0877 0.25 + 308.0949 C21H12N2O- 1 308.0955 -1.96 + 311.1191 C21H15N2O- 1 311.119 0.3 + 321.1029 C22H13N2O- 1 321.1033 -1.22 + 322.1116 C22H14N2O- 1 322.1112 1.21 + 323.1191 C22H15N2O- 1 323.119 0.23 + 339.115 C22H15N2O2- 1 339.1139 3.2 + 397.1921 C26H25N2O2- 1 397.1922 -0.13 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 170.0613 292317.7 58 + 246.0929 55945.9 11 + 295.1251 86027.1 17 + 296.1065 233707.9 47 + 305.1081 40144.9 8 + 307.0878 77597.6 15 + 308.0949 111891.6 22 + 311.1191 1622105.9 326 + 321.1029 448446.7 90 + 322.1116 672329.7 135 + 323.1191 4961553 999 + 339.115 117731.5 23 + 397.1921 4195345 844 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009854.txt b/Eawag/MSBNK-Eawag-EQ10009854.txt new file mode 100644 index 00000000000..be454e95866 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009854.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ10009854 +RECORD_TITLE: BI_224436; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100098 +CH$NAME: BI_224436 +CH$NAME: 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)- +CH$NAME: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H26N2O4 +CH$EXACT_MASS: 442.189257312 +CH$SMILES: CC1=NC2=CC=CC=C2C(C2=C3N=CC=C4CCOC(C=C2)=C34)=C1[C@H](OC(C)(C)C)C(O)=O +CH$IUPAC: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 +CH$LINK: PUBCHEM CID:66561902 +CH$LINK: INCHIKEY MIXIIJCBELCMCZ-VWLOTQADSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.594 min +MS$FOCUSED_ION: BASE_PEAK 441.1818 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0009000000-4d82e9fea01a79d1410b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0347 C3H5O- 1 57.0346 1.86 + 170.0612 C11H8NO- 1 170.0611 0.25 + 246.0926 C17H12NO- 1 246.0924 0.77 + 279.0936 C20H11N2- 1 279.0928 2.82 + 282.0924 C20H12NO- 1 282.0924 -0.12 + 294.117 C21H14N2- 1 294.1162 2.72 + 296.1063 C18H16O4- 1 296.1054 3.03 + 305.1087 C22H13N2- 1 305.1084 0.8 + 307.0885 C21H11N2O- 1 307.0877 2.54 + 308.0966 C21H12N2O- 1 308.0955 3.49 + 311.119 C21H15N2O- 1 311.119 0.1 + 312.1236 C18H18NO4- 1 312.1241 -1.81 + 320.0955 C22H12N2O- 1 320.0955 0.05 + 321.1034 C22H13N2O- 1 321.1033 0.2 + 322.1103 C22H14N2O- 1 322.1112 -2.68 + 323.1191 C22H15N2O- 1 323.119 0.41 + 339.1133 C22H15N2O2- 1 339.1139 -1.66 + 397.1924 C26H25N2O2- 1 397.1922 0.56 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 57.0347 142756.7 44 + 170.0612 669082.6 208 + 246.0926 66119.3 20 + 279.0936 64393.4 20 + 282.0924 93844.2 29 + 294.117 99690.8 31 + 296.1063 295305.3 92 + 305.1087 156856.7 48 + 307.0885 235788.5 73 + 308.0966 121462.6 37 + 311.119 2117328 661 + 312.1236 144204.4 45 + 320.0955 84364.1 26 + 321.1034 894204.8 279 + 322.1103 465341.3 145 + 323.1191 3199952.5 999 + 339.1133 171785.8 53 + 397.1924 120766.9 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009855.txt b/Eawag/MSBNK-Eawag-EQ10009855.txt new file mode 100644 index 00000000000..099798183e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009855.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ10009855 +RECORD_TITLE: BI_224436; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100098 +CH$NAME: BI_224436 +CH$NAME: 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)- +CH$NAME: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H26N2O4 +CH$EXACT_MASS: 442.189257312 +CH$SMILES: CC1=NC2=CC=CC=C2C(C2=C3N=CC=C4CCOC(C=C2)=C34)=C1[C@H](OC(C)(C)C)C(O)=O +CH$IUPAC: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 +CH$LINK: PUBCHEM CID:66561902 +CH$LINK: INCHIKEY MIXIIJCBELCMCZ-VWLOTQADSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.594 min +MS$FOCUSED_ION: BASE_PEAK 441.1818 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0019000000-4a85cf9b50aee095e791 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0346 C3H5O- 1 57.0346 0.66 + 170.061 C11H8NO- 1 170.0611 -1 + 279.0929 C20H11N2- 1 279.0928 0.64 + 280.1 C20H12N2- 1 280.1006 -2.02 + 282.0928 C20H12NO- 1 282.0924 1.17 + 294.1167 C21H14N2- 1 294.1162 1.68 + 305.1089 C22H13N2- 1 305.1084 1.5 + 307.0876 C21H11N2O- 1 307.0877 -0.14 + 308.0961 C21H12N2O- 1 308.0955 1.8 + 311.1194 C21H15N2O- 1 311.119 1.18 + 320.0956 C22H12N2O- 1 320.0955 0.34 + 321.1033 C22H13N2O- 1 321.1033 -0.08 + 322.1105 C22H14N2O- 1 322.1112 -2.01 + 323.119 C22H15N2O- 1 323.119 -0.06 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 57.0346 266807 191 + 170.061 426625.2 306 + 279.0929 150365.9 107 + 280.1 155445.7 111 + 282.0928 89734.2 64 + 294.1167 201706.7 144 + 305.1089 124980.2 89 + 307.0876 248361.9 178 + 308.0961 142059.3 101 + 311.1194 1329676 954 + 320.0956 184461 132 + 321.1033 784790.1 563 + 322.1105 287609.1 206 + 323.119 1392087.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10009856.txt b/Eawag/MSBNK-Eawag-EQ10009856.txt new file mode 100644 index 00000000000..d8be08d70c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10009856.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10009856 +RECORD_TITLE: BI_224436; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100098 +CH$NAME: BI_224436 +CH$NAME: 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)- +CH$NAME: (2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H26N2O4 +CH$EXACT_MASS: 442.189257312 +CH$SMILES: CC1=NC2=CC=CC=C2C(C2=C3N=CC=C4CCOC(C=C2)=C34)=C1[C@H](OC(C)(C)C)C(O)=O +CH$IUPAC: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 +CH$LINK: PUBCHEM CID:66561902 +CH$LINK: INCHIKEY MIXIIJCBELCMCZ-VWLOTQADSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-471 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.594 min +MS$FOCUSED_ION: BASE_PEAK 441.1818 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-1149000000-8defef4c0cfef430aa69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0345 C3H5O- 1 57.0346 -1.15 + 170.061 C11H8NO- 1 170.0611 -0.82 + 279.0929 C20H11N2- 1 279.0928 0.53 + 280.0998 C20H12N2- 1 280.1006 -2.68 + 293.1085 C21H13N2- 1 293.1084 0.37 + 294.1174 C21H14N2- 1 294.1162 3.86 + 295.1248 C21H15N2- 1 295.1241 2.36 + 307.0876 C21H11N2O- 1 307.0877 -0.44 + 308.0953 C21H12N2O- 1 308.0955 -0.67 + 311.1201 C21H15N2O- 1 311.119 3.44 + 320.0943 C22H12N2O- 2 320.0955 -3.67 + 321.1039 C22H13N2O- 1 321.1033 1.82 + 323.119 C22H15N2O- 1 323.119 -0.06 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 57.0345 236950.6 538 + 170.061 166695.7 379 + 279.0929 225734 513 + 280.0998 157734.8 358 + 293.1085 85696.4 194 + 294.1174 184872.5 420 + 295.1248 105018.9 238 + 307.0876 182828.1 415 + 308.0953 60287.7 137 + 311.1201 301760.5 686 + 320.0943 264383 601 + 321.1039 439344.4 999 + 323.119 214205.4 487 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010001.txt b/Eawag/MSBNK-Eawag-EQ10010001.txt new file mode 100644 index 00000000000..de86c2fba56 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010001.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10010001 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.555 min +MS$FOCUSED_ION: BASE_PEAK 516.1574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000090000-8c267223440e5f517a61 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 129.0424 C5H7NO3+ 3 129.042 2.97 + 516.1576 C23H26F4N3O4S+ 1 516.1575 0.26 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 129.0424 649508.4 1 + 516.1576 391259552 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010002.txt b/Eawag/MSBNK-Eawag-EQ10010002.txt new file mode 100644 index 00000000000..6b800b730f2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010002.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10010002 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.555 min +MS$FOCUSED_ION: BASE_PEAK 516.1574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000190000-c5c48a39fa2df69bac09 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 129.0422 C5H7NO3+ 2 129.042 1.55 + 180.082 C10H11FNO+ 4 180.0819 0.35 + 224.0611 C10H12N2O2S+ 5 224.0614 -1.3 + 318.0652 C21H8N3O+ 6 318.0662 -3.18 + 453.0884 C21H17F4N2O3S+ 1 453.0891 -1.33 + 470.1147 C21H20F4N3O3S+ 2 470.1156 -1.83 + 498.147 C23H24F4N3O3S+ 1 498.1469 0.12 + 499.1315 C23H23F4N2O4S+ 1 499.1309 1.15 + 516.1576 C23H26F4N3O4S+ 1 516.1575 0.26 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 129.0422 442644.6 1 + 180.082 2611725.8 10 + 224.0611 1959116.9 7 + 318.0652 740354.6 2 + 453.0884 822229.6 3 + 470.1147 1646092.1 6 + 498.147 6538004 25 + 499.1315 28582742 112 + 516.1576 253789808 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010003.txt b/Eawag/MSBNK-Eawag-EQ10010003.txt new file mode 100644 index 00000000000..e2694637332 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010003.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ10010003 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.555 min +MS$FOCUSED_ION: BASE_PEAK 516.1574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00yj-0761920000-57365ca38dee69bf056f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0548 C8H7N2O+ 1 147.0553 -3.03 + 148.063 C8H8N2O+ 1 148.0631 -0.73 + 163.0554 C10H8FO+ 3 163.0554 0.48 + 164.0587 C5H9FN2O3+ 3 164.0592 -2.8 + 179.0275 C2H6F3N2O4+ 2 179.0274 0.42 + 180.082 C10H11FNO+ 4 180.0819 0.35 + 224.0615 C10H12N2O2S+ 4 224.0614 0.54 + 318.065 C21H8N3O+ 7 318.0662 -3.76 + 319.0719 C16H9F4N3+ 6 319.0727 -2.67 + 321.0517 C12H12F3N2O3S+ 8 321.0515 0.52 + 423.133 C21H19F4N2O3+ 3 423.1326 0.96 + 453.0894 C21H17F4N2O3S+ 1 453.0891 0.69 + 470.1157 C21H20F4N3O3S+ 2 470.1156 0.31 + 498.1468 C23H24F4N3O3S+ 1 498.1469 -0.25 + 499.1313 C23H23F4N2O4S+ 1 499.1309 0.72 + 516.158 C23H26F4N3O4S+ 1 516.1575 0.97 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 147.0548 575116.2 10 + 148.063 1246223 23 + 163.0554 18044312 343 + 164.0587 484953.8 9 + 179.0275 7041528 133 + 180.082 30699542 583 + 224.0615 52532400 999 + 318.065 9577633 182 + 319.0719 4458205.5 84 + 321.0517 875383.2 16 + 423.133 3380339 64 + 453.0894 18463820 351 + 470.1157 1545210.8 29 + 498.1468 4230002.5 80 + 499.1313 45998020 874 + 516.158 22656976 430 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010004.txt b/Eawag/MSBNK-Eawag-EQ10010004.txt new file mode 100644 index 00000000000..c4f2a73bcc9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010004.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ10010004 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.555 min +MS$FOCUSED_ION: BASE_PEAK 516.1574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-024i-0940000000-d4234f5830a941fbaa9d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0543 C9H7+ 2 115.0542 0.71 + 119.0602 C7H7N2+ 1 119.0604 -1.39 + 130.0529 C8H6N2+ 2 130.0525 2.41 + 131.0601 C8H7N2+ 1 131.0604 -2.14 + 132.068 C8H8N2+ 1 132.0682 -1.88 + 135.0605 C9H8F+ 2 135.0605 0.34 + 147.0555 C8H7N2O+ 2 147.0553 1.22 + 148.0631 C8H8N2O+ 2 148.0631 0 + 149.0708 C8H9N2O+ 1 149.0709 -1.11 + 158.0839 C10H10N2+ 2 158.0838 0.27 + 162.071 C10H9FN+ 3 162.0714 -2.11 + 163.0554 C10H8FO+ 3 163.0554 0.38 + 164.059 C5H9FN2O3+ 2 164.0592 -1.12 + 178.0196 C2H5F3N2O4+ 2 178.0196 0.32 + 179.0275 C2H6F3N2O4+ 2 179.0274 0.42 + 180.082 C10H11FNO+ 4 180.0819 0.52 + 224.0615 C10H12N2O2S+ 4 224.0614 0.47 + 273.0308 C13H6FN2O4+ 4 273.0306 0.62 + 318.0654 C21H8N3O+ 7 318.0662 -2.41 + 319.0716 C16H9F4N3+ 6 319.0727 -3.53 + 321.0515 C12H12F3N2O3S+ 7 321.0515 -0.05 + 423.1335 C21H19F4N2O3+ 2 423.1326 2.04 + 453.09 C21H17F4N2O3S+ 1 453.0891 2.1 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 115.0543 929907.6 13 + 119.0602 1422354.4 20 + 130.0529 882558.8 12 + 131.0601 2611332.8 37 + 132.068 1409852.9 20 + 135.0605 10786111 153 + 147.0555 3732814.8 52 + 148.0631 5819889.5 82 + 149.0708 2341615.2 33 + 158.0839 533949.5 7 + 162.071 1716538.8 24 + 163.0554 47105412 668 + 164.059 2153995 30 + 178.0196 35329824 501 + 179.0275 11948208 169 + 180.082 21195368 300 + 224.0615 70362224 999 + 273.0308 2341176.5 33 + 318.0654 4017252.5 57 + 319.0716 2068155.8 29 + 321.0515 1642567.4 23 + 423.1335 6643782.5 94 + 453.09 3016272 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010005.txt b/Eawag/MSBNK-Eawag-EQ10010005.txt new file mode 100644 index 00000000000..4f334ff1dc8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010005.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ10010005 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.555 min +MS$FOCUSED_ION: BASE_PEAK 516.1574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01t9-0910000000-04f7639bfa885a699fbb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.042 C7H5N+ 2 103.0417 3.55 + 104.0499 C7H6N+ 2 104.0495 3.97 + 109.0452 C7H6F+ 1 109.0448 3.54 + 115.0544 C9H7+ 2 115.0542 1.18 + 119.0604 C7H7N2+ 1 119.0604 0.02 + 120.0682 C7H8N2+ 1 120.0682 0.35 + 123.0243 C7H4FO+ 2 123.0241 1.63 + 129.0448 C8H5N2+ 1 129.0447 0.29 + 130.0527 C8H6N2+ 2 130.0525 1 + 131.0604 C8H7N2+ 2 131.0604 0.42 + 132.0683 C8H8N2+ 2 132.0682 0.55 + 133.0447 C9H6F+ 3 133.0448 -0.71 + 135.0606 C9H8F+ 2 135.0605 0.9 + 136.0639 CH14NO4S+ 2 136.0638 0.37 + 146.0475 C2H12NO4S+ 2 146.0482 -4.35 + 147.0554 C8H7N2O+ 2 147.0553 0.6 + 148.0633 C8H8N2O+ 2 148.0631 1.03 + 149.071 C8H9N2O+ 2 149.0709 0.73 + 158.0843 C10H10N2+ 3 158.0838 2.68 + 162.0711 C10H9FN+ 3 162.0714 -1.73 + 163.0555 C10H8FO+ 3 163.0554 0.67 + 164.06 C5H9FN2O3+ 3 164.0592 4.92 + 178.0197 C2H5F3N2O4+ 2 178.0196 0.49 + 180.0818 C10H11FNO+ 4 180.0819 -0.92 + 205.057 C11H7F2N2+ 3 205.0572 -1.08 + 224.0616 C10H12N2O2S+ 4 224.0614 0.68 + 225.0645 C5H14F3NO3S+ 3 225.0641 1.96 + 243.0736 C8H15F2NO3S+ 4 243.0735 0.38 + 273.0307 C13H6FN2O4+ 4 273.0306 0.17 + 275.0091 C13H5F2N2OS+ 5 275.0085 2.17 + 405.1217 C18H22F3NO4S+ 3 405.1216 0.13 + 423.1336 C21H19F4N2O3+ 2 423.1326 2.33 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 103.042 967535.8 13 + 104.0499 1018157.1 13 + 109.0452 1452792.9 19 + 115.0544 6493807.5 88 + 119.0604 9108269 124 + 120.0682 1587721.6 21 + 123.0243 602484.4 8 + 129.0448 424717.3 5 + 130.0527 4609495.5 63 + 131.0604 7645007.5 104 + 132.0683 2143818.2 29 + 133.0447 3020074.8 41 + 135.0606 30183014 413 + 136.0639 496429.2 6 + 146.0475 1131390.5 15 + 147.0554 6304816.5 86 + 148.0633 22047010 301 + 149.071 4400386 60 + 158.0843 923532.1 12 + 162.0711 2952105.2 40 + 163.0555 42186864 577 + 164.06 1591662.8 21 + 178.0197 72999048 999 + 180.0818 6227587 85 + 205.057 936826.4 12 + 224.0616 24558298 336 + 225.0645 1452988.8 19 + 243.0736 2284236.8 31 + 273.0307 1475262.8 20 + 275.0091 728576.2 9 + 405.1217 870194.1 11 + 423.1336 1069106.6 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010006.txt b/Eawag/MSBNK-Eawag-EQ10010006.txt new file mode 100644 index 00000000000..96c44141348 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010006.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ10010006 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.555 min +MS$FOCUSED_ION: BASE_PEAK 516.1574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00nk-0900000000-691a3d2f26f0ae988749 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 2 65.0386 1.02 + 77.0389 C6H5+ 1 77.0386 3.55 + 79.0417 C5H5N+ 1 79.0417 0.89 + 92.0495 C6H6N+ 1 92.0495 0.73 + 103.0416 C7H5N+ 1 103.0417 -0.45 + 104.0497 C7H6N+ 2 104.0495 2.36 + 105.0445 C6H5N2+ 1 105.0447 -2.41 + 109.0448 C7H6F+ 2 109.0448 0.39 + 115.0542 C9H7+ 2 115.0542 -0.15 + 116.0579 C4H8N2O2+ 1 116.058 -1.17 + 118.0523 C7H6N2+ 1 118.0525 -2.07 + 119.0604 C7H7N2+ 1 119.0604 0.02 + 120.0686 C7H8N2+ 2 120.0682 3.27 + 123.0241 C7H4FO+ 2 123.0241 0.64 + 129.0446 C8H5N2+ 1 129.0447 -1.01 + 130.0526 C8H6N2+ 2 130.0525 0.77 + 131.0604 C8H7N2+ 2 131.0604 0.42 + 132.0683 C8H8N2+ 2 132.0682 1.01 + 133.0447 C9H6F+ 3 133.0448 -0.59 + 135.0605 C9H8F+ 2 135.0605 0.22 + 146.0486 C2H12NO4S+ 2 146.0482 3.38 + 147.0553 C8H7N2O+ 2 147.0553 0.29 + 148.0631 C8H8N2O+ 2 148.0631 0.1 + 149.0399 C9H6FO+ 2 149.0397 0.94 + 149.0706 C8H9N2O+ 1 149.0709 -2.03 + 150.0245 C7H6N2S+ 2 150.0246 -0.75 + 155.0608 C4H13NO3S+ 3 155.0611 -1.77 + 162.0706 C10H9FN+ 4 162.0714 -4.56 + 163.0555 C10H8FO+ 3 163.0554 0.67 + 178.0196 C2H5F3N2O4+ 2 178.0196 -0.11 + 205.0574 C11H7F2N2+ 4 205.0572 1.08 + 224.0609 C10H12N2O2S+ 4 224.0614 -2.32 + 243.0732 C8H15F2NO3S+ 4 243.0735 -1.19 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 65.0386 502542.4 10 + 77.0389 579437.1 12 + 79.0417 1303709.2 27 + 92.0495 2295795.8 49 + 103.0416 3404973 72 + 104.0497 4779195.5 102 + 105.0445 938714.6 20 + 109.0448 4858259.5 103 + 115.0542 18780042 401 + 116.0579 691687.1 14 + 118.0523 857987.2 18 + 119.0604 12295185 262 + 120.0686 1873167.1 40 + 123.0241 902814.6 19 + 129.0446 2687607.8 57 + 130.0526 9337794 199 + 131.0604 10530659 225 + 132.0683 2250698 48 + 133.0447 6937207.5 148 + 135.0605 32146382 687 + 146.0486 1148995.2 24 + 147.0553 4070739.5 87 + 148.0631 45119036 964 + 149.0399 499078.3 10 + 149.0706 6632587 141 + 150.0245 3273945 70 + 155.0608 1764654 37 + 162.0706 2141602 45 + 163.0555 17422950 372 + 178.0196 46718936 999 + 205.0574 612062.5 13 + 224.0609 4182951 89 + 243.0732 1923404.9 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010007.txt b/Eawag/MSBNK-Eawag-EQ10010007.txt new file mode 100644 index 00000000000..09b427682db --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010007.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Eawag-EQ10010007 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.555 min +MS$FOCUSED_ION: BASE_PEAK 516.1574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0frt-1900000000-5444f8790137f76e6614 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0231 C5H3+ 1 63.0229 2.01 + 64.0308 C5H4+ 2 64.0308 0.5 + 65.0386 C5H5+ 2 65.0386 -0.27 + 66.0464 C5H6+ 2 66.0464 0.26 + 76.0309 C6H4+ 2 76.0308 1.44 + 77.0386 C6H5+ 2 77.0386 0.09 + 78.034 C5H4N+ 1 78.0338 2.42 + 79.0417 C5H5N+ 1 79.0417 0.7 + 83.0294 C5H4F+ 1 83.0292 2.89 + 89.0389 C7H5+ 1 89.0386 3.44 + 90.0339 C6H4N+ 1 90.0338 1.02 + 92.0496 C6H6N+ 1 92.0495 0.89 + 93.0449 C5H5N2+ 1 93.0447 2 + 95.0492 C6H7O+ 2 95.0491 0.98 + 96.0447 C5H6NO+ 1 96.0444 2.84 + 103.0417 C7H5N+ 1 103.0417 0.15 + 104.0496 C7H6N+ 1 104.0495 0.75 + 105.0449 C6H5N2+ 2 105.0447 2.09 + 109.0449 C7H6F+ 2 109.0448 0.53 + 110.0599 C6H8NO+ 1 110.06 -0.93 + 115.0543 C9H7+ 2 115.0542 0.38 + 116.0579 C4H8N2O2+ 1 116.058 -1.24 + 118.0528 C7H6N2+ 2 118.0525 2.52 + 119.0604 C7H7N2+ 1 119.0604 0.08 + 129.0448 C8H5N2+ 2 129.0447 0.41 + 130.0404 C4H6F4+ 3 130.04 2.59 + 130.0526 C8H6N2+ 2 130.0525 0.65 + 131.0604 C8H7N2+ 1 131.0604 0.07 + 133.0448 C9H6F+ 3 133.0448 0.09 + 135.0606 C9H8F+ 2 135.0605 0.79 + 148.0632 C8H8N2O+ 2 148.0631 0.51 + 149.0396 C9H6FO+ 3 149.0397 -0.5 + 149.0705 C8H9N2O+ 1 149.0709 -2.65 + 150.0246 C7H6N2S+ 2 150.0246 0.17 + 155.0606 C10H7N2+ 2 155.0604 1.51 + 163.0554 C10H8FO+ 3 163.0554 0.2 + 164.0507 C9H7FNO+ 4 164.0506 0.69 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 63.0231 1666680 38 + 64.0308 1071583.8 24 + 65.0386 4593953.5 106 + 66.0464 1547177.2 35 + 76.0309 3008936 69 + 77.0386 5623853 130 + 78.034 1092772.6 25 + 79.0417 4029700.2 93 + 83.0294 1004919.5 23 + 89.0389 634099.2 14 + 90.0339 1140539.2 26 + 92.0496 5230675 121 + 93.0449 1307650.9 30 + 95.0492 1064994.8 24 + 96.0447 1173632.8 27 + 103.0417 19699118 457 + 104.0496 14983261 348 + 105.0449 2227038.8 51 + 109.0449 17064564 396 + 110.0599 900723.8 20 + 115.0543 29269812 680 + 116.0579 567241.9 13 + 118.0528 1119482.4 26 + 119.0604 5930366.5 137 + 129.0448 17489022 406 + 130.0404 928002.8 21 + 130.0526 11873571 276 + 131.0604 8962948 208 + 133.0448 13759806 319 + 135.0606 8297215 192 + 148.0632 42975844 999 + 149.0396 628954.1 14 + 149.0705 3044824.2 70 + 150.0246 1390617.1 32 + 155.0606 2400035.8 55 + 163.0554 983644.4 22 + 164.0507 918702.9 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010008.txt b/Eawag/MSBNK-Eawag-EQ10010008.txt new file mode 100644 index 00000000000..00df9b19533 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010008.txt @@ -0,0 +1,127 @@ +ACCESSION: MSBNK-Eawag-EQ10010008 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.555 min +MS$FOCUSED_ION: BASE_PEAK 516.1574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fvi-4900000000-79a9db13316cd04d9eea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0154 C5H2+ 1 62.0151 4.31 + 63.0229 C5H3+ 2 63.0229 0.13 + 64.0309 C5H4+ 1 64.0308 2.05 + 65.0386 C5H5+ 2 65.0386 0.32 + 66.034 C4H4N+ 1 66.0338 2.73 + 66.0463 C5H6+ 2 66.0464 -1.12 + 75.023 C6H3+ 2 75.0229 0.9 + 76.0183 C5H2N+ 1 76.0182 1.28 + 76.0308 C6H4+ 2 76.0308 0.54 + 77.0262 C5H3N+ 1 77.026 2.11 + 77.0386 C6H5+ 2 77.0386 0.68 + 78.034 C5H4N+ 1 78.0338 1.93 + 79.0417 C5H5N+ 1 79.0417 0.5 + 83.0292 C5H4F+ 2 83.0292 0.87 + 89.0387 C7H5+ 2 89.0386 1.13 + 90.0341 C6H4N+ 2 90.0338 2.71 + 92.0495 C6H6N+ 1 92.0495 0.4 + 93.0448 C5H5N2+ 1 93.0447 1.26 + 94.0413 C6H6O+ 2 94.0413 0.08 + 95.0492 C6H7O+ 2 95.0491 0.42 + 96.0443 C5H6NO+ 1 96.0444 -0.97 + 102.034 C7H4N+ 1 102.0338 1.48 + 103.0417 C7H5N+ 1 103.0417 0.59 + 104.0496 C7H6N+ 1 104.0495 1.41 + 105.0451 C6H5N2+ 2 105.0447 3.11 + 107.0294 C7H4F+ 2 107.0292 2.44 + 109.0449 C7H6F+ 2 109.0448 0.53 + 110.0596 C6H8NO+ 1 110.06 -3.91 + 113.0393 CH5F2N3O+ 2 113.0395 -1.64 + 115.0543 C9H7+ 2 115.0542 0.58 + 116.0583 C4H8N2O2+ 1 116.058 2.18 + 118.0526 C7H6N2+ 1 118.0525 0.84 + 119.0605 C7H7N2+ 2 119.0604 0.85 + 120.0451 CH12O4S+ 2 120.0451 0.17 + 129.0449 C8H5N2+ 2 129.0447 1 + 130.0403 C4H6F4+ 3 130.04 2.24 + 130.0525 C8H6N2+ 1 130.0525 -0.29 + 131.0605 C8H7N2+ 2 131.0604 1.01 + 133.0448 C9H6F+ 2 133.0448 0.32 + 148.0633 C8H8N2O+ 2 148.0631 1.44 + 155.0606 C10H7N2+ 2 155.0604 1.41 + 164.051 C9H7FNO+ 4 164.0506 2.09 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 62.0154 596435.1 25 + 63.0229 4189398.5 182 + 64.0309 1271089 55 + 65.0386 7753953.5 337 + 66.034 448073.6 19 + 66.0463 3942566.5 171 + 75.023 2178721.8 94 + 76.0183 734553.3 31 + 76.0308 10324612 449 + 77.0262 956606.5 41 + 77.0386 14124596 614 + 78.034 3099325 134 + 79.0417 5651391 245 + 83.0292 5584810.5 243 + 89.0387 3147752.2 136 + 90.0341 824503.6 35 + 92.0495 2989869 130 + 93.0448 977628.1 42 + 94.0413 1065433.4 46 + 95.0492 2903502 126 + 96.0443 2082956.1 90 + 102.034 2766091.5 120 + 103.0417 21030624 915 + 104.0496 12290869 534 + 105.0451 2635875.8 114 + 107.0294 1604760.5 69 + 109.0449 21010758 914 + 110.0596 560143.4 24 + 113.0393 584212.8 25 + 115.0543 21009764 914 + 116.0583 635683.2 27 + 118.0526 1004677.6 43 + 119.0605 2769696.2 120 + 120.0451 902489.7 39 + 129.0449 22959484 999 + 130.0403 1443779.1 62 + 130.0525 4283021.5 186 + 131.0605 3977642.2 173 + 133.0448 13321604 579 + 148.0633 11075100 481 + 155.0606 1061530.2 46 + 164.051 843483.4 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010009.txt b/Eawag/MSBNK-Eawag-EQ10010009.txt new file mode 100644 index 00000000000..39c766d391c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010009.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Eawag-EQ10010009 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.555 min +MS$FOCUSED_ION: BASE_PEAK 516.1574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9600000000-12ecf632338daf1229bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0293 C3H4F+ 1 59.0292 2.58 + 62.0152 C5H2+ 2 62.0151 1.67 + 63.0229 C5H3+ 2 63.0229 0.13 + 64.0309 C5H4+ 1 64.0308 2.4 + 65.0386 C5H5+ 2 65.0386 0.09 + 66.0338 C4H4N+ 1 66.0338 -0.5 + 66.0464 C5H6+ 2 66.0464 0.61 + 75.0229 C6H3+ 2 75.0229 -0.12 + 76.0183 C5H2N+ 1 76.0182 2.18 + 76.0307 C6H4+ 2 76.0308 -0.16 + 77.0262 C5H3N+ 1 77.026 3.2 + 77.0386 C6H5+ 2 77.0386 0.19 + 78.0339 C5H4N+ 1 78.0338 0.76 + 79.0417 C5H5N+ 1 79.0417 0.12 + 83.0292 C5H4F+ 2 83.0292 0.13 + 89.0386 C7H5+ 2 89.0386 0.44 + 90.0337 C6H4N+ 1 90.0338 -1.69 + 91.0417 C6H5N+ 1 91.0417 0.29 + 92.0496 C6H6N+ 1 92.0495 0.98 + 93.0446 C5H5N2+ 1 93.0447 -1.45 + 94.0414 C6H6O+ 2 94.0413 1.14 + 95.0491 C6H7O+ 2 95.0491 -0.47 + 96.0445 C5H6NO+ 1 96.0444 1.41 + 102.0337 C7H4N+ 1 102.0338 -0.99 + 103.0417 C7H5N+ 1 103.0417 0.44 + 104.0496 C7H6N+ 1 104.0495 0.82 + 105.0448 C6H5N2+ 1 105.0447 1.15 + 107.0292 C7H4F+ 2 107.0292 0.73 + 109.0448 C7H6F+ 2 109.0448 0.39 + 113.0393 CH5F2N3O+ 2 113.0395 -1.57 + 115.0542 C9H7+ 2 115.0542 -0.22 + 119.0603 C7H7N2+ 1 119.0604 -1.01 + 120.0445 CH12O4S+ 2 120.0451 -4.6 + 129.0448 C8H5N2+ 2 129.0447 0.65 + 131.0606 C8H7N2+ 2 131.0604 1.7 + 133.0449 C9H6F+ 2 133.0448 0.55 + 148.063 C8H8N2O+ 1 148.0631 -0.93 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 59.0293 763676.8 54 + 62.0152 1541909.5 110 + 63.0229 8610847 614 + 64.0309 881798.1 62 + 65.0386 6120099 436 + 66.0338 482265.1 34 + 66.0464 3336833.8 238 + 75.0229 6249789 446 + 76.0183 1846779.9 131 + 76.0307 11565520 825 + 77.0262 1810610.4 129 + 77.0386 13990917 999 + 78.0339 3438705.2 245 + 79.0417 2709024.5 193 + 83.0292 11406166 814 + 89.0386 5242682 374 + 90.0337 901470 64 + 91.0417 408995.6 29 + 92.0496 1453853.9 103 + 93.0446 779264.8 55 + 94.0414 1339604.6 95 + 95.0491 3760592.8 268 + 96.0445 2692362 192 + 102.0337 2777312 198 + 103.0417 7010796.5 500 + 104.0496 6153739 439 + 105.0448 1877863.4 134 + 107.0292 2238695.2 159 + 109.0448 11636550 830 + 113.0393 573629.6 40 + 115.0542 8802848 628 + 119.0603 744889.1 53 + 120.0445 1352356.9 96 + 129.0448 12550792 896 + 131.0606 1670553 119 + 133.0449 8748303 624 + 148.063 1468362.9 104 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010051.txt b/Eawag/MSBNK-Eawag-EQ10010051.txt new file mode 100644 index 00000000000..f33b09bdb0f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010051.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ10010051 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.544 min +MS$FOCUSED_ION: BASE_PEAK 514.1431 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0030090000-46e7c8ad9d7ec5789452 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 223.0548 C10H11N2O2S- 4 223.0547 0.4 + 224.0576 C8H8F4N2O- 4 224.0578 -0.94 + 290.0809 C13H12F4NO2- 6 290.081 -0.3 + 427.1122 C22H20FN2O4S- 2 427.1133 -2.73 + 444.1399 C22H23FN3O4S- 2 444.1399 0.15 + 514.1432 C23H24F4N3O4S- 1 514.1429 0.51 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 223.0548 22390180 282 + 224.0576 781325.9 9 + 290.0809 4943090 62 + 427.1122 1842872.5 23 + 444.1399 6228036.5 78 + 514.1432 79220376 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010052.txt b/Eawag/MSBNK-Eawag-EQ10010052.txt new file mode 100644 index 00000000000..aa1556f8910 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010052.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10010052 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.544 min +MS$FOCUSED_ION: BASE_PEAK 514.1431 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0090200000-59a87f096e80a122e3fe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9958 CF3- 1 68.9958 0.09 + 130.0535 C8H6N2- 1 130.0536 -1.36 + 177.0725 F2H15N2O4S- 5 177.0726 -0.66 + 220.078 C12H11FNO2- 4 220.0779 0.11 + 223.0547 C10H11N2O2S- 4 223.0547 0.33 + 249.0341 C11H9N2O3S- 6 249.0339 0.68 + 290.0813 C13H12F4NO2- 5 290.081 1.27 + 426.1297 C22H21FN3O3S- 3 426.1293 0.93 + 427.1138 C22H20FN2O4S- 2 427.1133 1.06 + 428.1179 C23H19F3N2OS- 2 428.1176 0.78 + 444.1404 C22H23FN3O4S- 2 444.1399 1.25 + 514.1432 C23H24F4N3O4S- 1 514.1429 0.63 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 68.9958 798699.1 10 + 130.0535 781394.2 10 + 177.0725 1549379.6 20 + 220.078 4267753.5 56 + 223.0547 75925720 999 + 249.0341 2164929.5 28 + 290.0813 1536446.1 20 + 426.1297 5938603.5 78 + 427.1138 14524080 191 + 428.1179 1582876.2 20 + 444.1404 2935306.2 38 + 514.1432 564859.9 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010053.txt b/Eawag/MSBNK-Eawag-EQ10010053.txt new file mode 100644 index 00000000000..34f4de14cb1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010053.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10010053 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.544 min +MS$FOCUSED_ION: BASE_PEAK 514.1431 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0390000000-82a017142771afd4d734 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9958 CF3- 1 68.9958 -0.02 + 130.0537 C8H6N2- 1 130.0536 0.05 + 131.0617 C8H7N2- 2 131.0615 1.68 + 133.0407 C7H5N2O- 1 133.0407 -0.1 + 146.0485 C8H6N2O- 1 146.0486 -0.46 + 162.0484 C5H6F2N3O- 3 162.0484 -0.16 + 177.0725 F2H15N2O4S- 5 177.0726 -0.48 + 194.0158 C11HFN3- 4 194.016 -0.83 + 195.023 C8H7N2O2S- 4 195.0234 -2.01 + 220.0779 C12H11FNO2- 4 220.0779 -0.1 + 223.0548 C10H11N2O2S- 4 223.0547 0.47 + 224.0578 C8H8F4N2O- 3 224.0578 -0.05 + 249.0341 C11H9N2O3S- 6 249.0339 0.5 + 426.1298 C22H21FN3O3S- 3 426.1293 1.08 + 427.1149 C22H20FN2O4S- 3 427.1133 3.63 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 68.9958 1122719.8 19 + 130.0537 13184938 228 + 131.0617 1112910.5 19 + 133.0407 4380336 76 + 146.0485 1582871.1 27 + 162.0484 239602.7 4 + 177.0725 1158392.9 20 + 194.0158 3208148.8 55 + 195.023 2024114.6 35 + 220.0779 2548864.2 44 + 223.0548 57524740 999 + 224.0578 2865700.2 49 + 249.0341 8073875 140 + 426.1298 3365128.5 58 + 427.1149 2424370.2 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010054.txt b/Eawag/MSBNK-Eawag-EQ10010054.txt new file mode 100644 index 00000000000..33e891b63fe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010054.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ10010054 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.544 min +MS$FOCUSED_ION: BASE_PEAK 514.1431 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0930000000-7a9569498c212f024ebc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9957 CF3- 1 68.9958 -0.35 + 105.0458 C6H5N2- 1 105.0458 0.24 + 129.0464 C8H5N2- 3 129.0458 4.42 + 130.0536 C8H6N2- 1 130.0536 -0.19 + 131.0616 C8H7N2- 2 131.0615 1.1 + 133.0407 C7H5N2O- 1 133.0407 -0.21 + 146.0485 C8H6N2O- 1 146.0486 -0.67 + 156.0327 C9H4N2O- 1 156.0329 -1.5 + 159.0202 C8H3N2O2- 2 159.02 1.15 + 162.0486 C10H7FO- 3 162.0486 -0.08 + 195.0229 C8H7N2O2S- 4 195.0234 -2.17 + 220.0782 C12H11FNO2- 5 220.0779 1.43 + 222.0472 C13H5FN3- 4 222.0473 -0.27 + 223.0547 C10H11N2O2S- 4 223.0547 -0.01 + 224.0576 C8H8F4N2O- 4 224.0578 -0.94 + 249.034 C11H9N2O3S- 6 249.0339 0.38 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 68.9957 981902.7 29 + 105.0458 615219.9 18 + 129.0464 338686.7 10 + 130.0536 33605616 999 + 131.0616 3872060 115 + 133.0407 10183092 302 + 146.0485 4553611.5 135 + 156.0327 1238930.5 36 + 159.0202 371182.2 11 + 162.0486 599170.9 17 + 195.0229 1494212.1 44 + 220.0782 666194.1 19 + 222.0472 870120.8 25 + 223.0547 15087242 448 + 224.0576 508810 15 + 249.034 4308740.5 128 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010055.txt b/Eawag/MSBNK-Eawag-EQ10010055.txt new file mode 100644 index 00000000000..22949d23142 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010055.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ10010055 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.544 min +MS$FOCUSED_ION: BASE_PEAK 514.1431 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-ed8cdd0a5e1a9751477b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.02 + 65.0146 C3HN2- 1 65.0145 0.71 + 68.9957 CF3- 1 68.9958 -0.9 + 93.0015 C2H5O2S- 1 93.0016 -0.27 + 105.0462 C6H5N2- 2 105.0458 3.72 + 115.03 C7H3N2- 1 115.0302 -1.59 + 117.0456 C7H5N2- 1 117.0458 -1.7 + 118.0535 C7H6N2- 1 118.0536 -1.29 + 129.046 C8H5N2- 2 129.0458 1.34 + 130.0536 C8H6N2- 1 130.0536 -0.19 + 131.0617 C8H7N2- 2 131.0615 1.45 + 133.0407 C7H5N2O- 1 133.0407 -0.44 + 145.0408 C8H5N2O- 2 145.0407 0.46 + 146.0485 C8H6N2O- 1 146.0486 -0.46 + 156.0329 C9H4N2O- 2 156.0329 -0.32 + 159.0202 C8H3N2O2- 2 159.02 0.95 + 162.048 C5H6F2N3O- 5 162.0484 -2.9 + 194.0158 C11HFN3- 4 194.016 -0.83 + 222.0471 C13H5FN3- 4 222.0473 -0.96 + 223.0547 C10H11N2O2S- 4 223.0547 0.33 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 63.9624 350073.7 8 + 65.0146 147976.9 3 + 68.9957 700922.2 16 + 93.0015 592329.3 14 + 105.0462 805825.3 19 + 115.03 466677.8 11 + 117.0456 410228.6 9 + 118.0535 255799.1 6 + 129.046 2110357.2 50 + 130.0536 41729920 999 + 131.0617 4303339.5 103 + 133.0407 12345008 295 + 145.0408 431233.2 10 + 146.0485 5568898 133 + 156.0329 2460299.2 58 + 159.0202 683947.4 16 + 162.048 431652.1 10 + 194.0158 283785.3 6 + 222.0471 491582.2 11 + 223.0547 2078472.6 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010056.txt b/Eawag/MSBNK-Eawag-EQ10010056.txt new file mode 100644 index 00000000000..10fa1fa76cd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010056.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ10010056 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.544 min +MS$FOCUSED_ION: BASE_PEAK 514.1431 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-ade334ac8ef79fe008d6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 1.05 + 65.0146 C3HN2- 1 65.0145 1.18 + 68.9958 CF3- 1 68.9958 0.65 + 93.0016 C2H5O2S- 2 93.0016 0.31 + 105.0457 C6H5N2- 1 105.0458 -1.36 + 115.0301 C7H3N2- 1 115.0302 -0.4 + 118.0538 C7H6N2- 2 118.0536 1.23 + 129.0458 C8H5N2- 1 129.0458 0.04 + 130.0537 C8H6N2- 1 130.0536 0.05 + 131.0617 C8H7N2- 2 131.0615 2.03 + 133.0407 C7H5N2O- 1 133.0407 -0.1 + 134.044 C2H7F3NO2- 2 134.0434 3.88 + 145.0405 C8H5N2O- 1 145.0407 -1.32 + 146.0485 C8H6N2O- 1 146.0486 -0.46 + 156.0332 C9H4N2O- 2 156.0329 1.63 + 159.0201 C8H3N2O2- 2 159.02 0.86 + 223.0547 C10H11N2O2S- 4 223.0547 0.26 + 249.0341 C11H9N2O3S- 6 249.0339 0.74 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 63.9625 1338518 37 + 65.0146 836016 23 + 68.9958 802854.1 22 + 93.0016 625768.2 17 + 105.0457 475269.3 13 + 115.0301 1828589.5 50 + 118.0538 300884 8 + 129.0458 6420355.5 178 + 130.0537 35971092 999 + 131.0617 3446092.2 95 + 133.0407 9042092 251 + 134.044 192941.8 5 + 145.0405 460558 12 + 146.0485 4082693.2 113 + 156.0332 2586061.8 71 + 159.0201 633724.8 17 + 223.0547 195400 5 + 249.0341 551534 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010057.txt b/Eawag/MSBNK-Eawag-EQ10010057.txt new file mode 100644 index 00000000000..24f3e680b8d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010057.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ10010057 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.544 min +MS$FOCUSED_ION: BASE_PEAK 514.1431 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00o0-4900000000-4d31a44cf372974e9cfc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.08 + 64.0067 C3N2- 1 64.0067 -0.4 + 64.0193 C4H2N- 1 64.0193 0.63 + 65.0145 C3HN2- 1 65.0145 0.01 + 68.9959 CF3- 1 68.9958 1.86 + 74.0037 C5N- 1 74.0036 1.05 + 88.0193 C6H2N- 1 88.0193 0 + 89.0143 C5HN2- 1 89.0145 -2.25 + 91.0303 C5H3N2- 1 91.0302 1.47 + 93.0019 C2H5O2S- 2 93.0016 3.59 + 115.0302 C7H3N2- 1 115.0302 -0.14 + 117.0457 C7H5N2- 1 117.0458 -1.17 + 129.0458 C8H5N2- 1 129.0458 0.16 + 130.0537 C8H6N2- 2 130.0536 0.52 + 131.0617 C8H7N2- 2 131.0615 2.03 + 133.0408 C7H5N2O- 2 133.0407 0.25 + 145.0408 C8H5N2O- 2 145.0407 0.67 + 146.0482 C8H6N2O- 1 146.0486 -2.76 + 156.0332 C9H4N2O- 2 156.0329 1.73 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 63.9624 3504024.8 426 + 64.0067 699032.3 85 + 64.0193 332201.2 40 + 65.0145 4471300.5 544 + 68.9959 324726.2 39 + 74.0037 344874.6 42 + 88.0193 324735.6 39 + 89.0143 1061597.9 129 + 91.0303 460441.2 56 + 93.0019 170016.8 20 + 115.0302 4507411.5 549 + 117.0457 309244 37 + 129.0458 8200223.5 999 + 130.0537 7833002 954 + 131.0617 995630.4 121 + 133.0408 1367887.2 166 + 145.0408 636701.5 77 + 146.0482 883111.8 107 + 156.0332 718401.1 87 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010058.txt b/Eawag/MSBNK-Eawag-EQ10010058.txt new file mode 100644 index 00000000000..a3bace9bf61 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010058.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10010058 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.544 min +MS$FOCUSED_ION: BASE_PEAK 514.1431 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02t9-9300000000-e46180b0a4a093869977 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.32 + 64.0067 C3N2- 1 64.0067 0.44 + 64.0194 C4H2N- 1 64.0193 2.06 + 65.0145 C3HN2- 1 65.0145 -0.46 + 74.0035 C5N- 1 74.0036 -2.14 + 88.0196 C6H2N- 2 88.0193 3.9 + 89.0145 C5HN2- 1 89.0145 -0.53 + 91.0304 C5H3N2- 1 91.0302 2.89 + 115.0301 C7H3N2- 1 115.0302 -0.73 + 128.0382 C2H10NO3S- 2 128.0387 -3.93 + 129.0458 C8H5N2- 1 129.0458 -0.08 + 130.0538 C8H6N2- 2 130.0536 0.87 + 145.0405 C8H5N2O- 1 145.0407 -1.75 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 63.9624 5056786 745 + 64.0067 945004.6 139 + 64.0194 644871.7 95 + 65.0145 6776807.5 999 + 74.0035 837653.9 123 + 88.0196 477601.5 70 + 89.0145 1393122.6 205 + 91.0304 468370.6 69 + 115.0301 2351278.2 346 + 128.0382 510449.9 75 + 129.0458 3023505.5 445 + 130.0538 926465.7 136 + 145.0405 206468.5 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010059.txt b/Eawag/MSBNK-Eawag-EQ10010059.txt new file mode 100644 index 00000000000..f9ae7c90101 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010059.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10010059 +RECORD_TITLE: BI_653048; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100100 +CH$NAME: BI_653048 +CH$NAME: Unii-KQ33evh4KU +CH$NAME: 2-[(4R)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:44543970 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.544 min +MS$FOCUSED_ION: BASE_PEAK 514.1431 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02t9-9000000000-f31586f8de71b0e9ae01 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.08 + 64.0065 C3N2- 1 64.0067 -2.78 + 64.0193 C4H2N- 1 64.0193 0.99 + 65.0145 C3HN2- 1 65.0145 -0.34 + 74.0036 C5N- 1 74.0036 -0.6 + 88.0194 C6H2N- 1 88.0193 1.91 + 89.0143 C5HN2- 1 89.0145 -1.99 + 91.0302 C5H3N2- 1 91.0302 0.71 + 115.0299 C7H3N2- 1 115.0302 -2.59 + 128.0387 C2H10NO3S- 2 128.0387 -0.12 + 129.0454 C8H5N2- 1 129.0458 -3.27 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 63.9624 5513722.5 782 + 64.0065 674147.2 95 + 64.0193 420479.9 59 + 65.0145 7043515 999 + 74.0036 781120.6 110 + 88.0194 321107.2 45 + 89.0143 1819064.5 258 + 91.0302 175678.4 24 + 115.0299 658211.6 93 + 128.0387 276601.1 39 + 129.0454 677835.9 96 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010101.txt b/Eawag/MSBNK-Eawag-EQ10010101.txt new file mode 100644 index 00000000000..7d5ccccf07f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010101.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10010101 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.523 min +MS$FOCUSED_ION: BASE_PEAK 224.1181 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0090010000-15b22bf299c287bb38e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 224.1181 C14H14N3+ 1 224.1182 -0.34 + 225.1217 C9H15N5O2+ 1 225.122 -1.64 + 353.1763 C25H23NO+ 2 353.1774 -3.25 + 500.208 C31H26N5O2+ 1 500.2081 -0.26 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 224.1181 77999936 999 + 225.1217 3484254 44 + 353.1763 2931594.8 37 + 500.208 16757367 214 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010102.txt b/Eawag/MSBNK-Eawag-EQ10010102.txt new file mode 100644 index 00000000000..bb45d3b2580 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010102.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10010102 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.523 min +MS$FOCUSED_ION: BASE_PEAK 224.1181 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-1090000000-fbfa7d7619b1e4d48737 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0603 C5H7N2+ 1 95.0604 -0.34 + 224.1181 C14H14N3+ 1 224.1182 -0.34 + 225.1212 C9H15N5O2+ 1 225.122 -3.74 + 234.0917 C16H12NO+ 1 234.0913 1.69 + 277.0961 C17H13N2O2+ 2 277.0972 -3.84 + 353.1763 C25H23NO+ 2 353.1774 -3.25 + 388.1193 C26H16N2O2+ 2 388.1206 -3.5 + 500.2076 C31H26N5O2+ 1 500.2081 -1 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 95.0603 11028521 118 + 224.1181 93039040 999 + 225.1212 4700598.5 50 + 234.0917 469789.1 5 + 277.0961 283707.7 3 + 353.1763 1777296.8 19 + 388.1193 1406888.1 15 + 500.2076 1627471.9 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010103.txt b/Eawag/MSBNK-Eawag-EQ10010103.txt new file mode 100644 index 00000000000..6b12f4b4960 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010103.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10010103 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.523 min +MS$FOCUSED_ION: BASE_PEAK 224.1181 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9030000000-8c90c16de0ca454f9f2a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0491 C4H6N+ 1 68.0495 -4.85 + 95.0603 C5H7N2+ 1 95.0604 -0.5 + 224.1182 C14H14N3+ 1 224.1182 0 + 225.1215 C9H15N5O2+ 1 225.122 -2.52 + 234.0914 C16H12NO+ 1 234.0913 0.45 + 257.1063 C18H13N2+ 1 257.1073 -3.96 + 359.1173 C23H13N5+ 2 359.1165 2.05 + 360.1257 C23H14N5+ 2 360.1244 3.8 + 388.1214 C26H16N2O2+ 1 388.1206 1.92 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 68.0491 250255.3 3 + 95.0603 66818504 999 + 224.1182 26159548 391 + 225.1215 1633485.9 24 + 234.0914 748119.8 11 + 257.1063 216113.2 3 + 359.1173 274404.5 4 + 360.1257 493237.2 7 + 388.1214 822479.7 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010104.txt b/Eawag/MSBNK-Eawag-EQ10010104.txt new file mode 100644 index 00000000000..ebd6116f744 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010104.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ10010104 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.523 min +MS$FOCUSED_ION: BASE_PEAK 224.1181 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-c213e1c0fd32c781f5f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0494 C4H6N+ 1 68.0495 -1.27 + 95.0604 C5H7N2+ 1 95.0604 -0.26 + 96.0571 C6H8O+ 1 96.057 1.3 + 206.0964 C15H12N+ 1 206.0964 -0.25 + 224.118 C14H14N3+ 1 224.1182 -0.96 + 234.0908 C16H12NO+ 2 234.0913 -2.42 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 68.0494 1787520.4 17 + 95.0604 102234360 999 + 96.0571 138624.8 1 + 206.0964 583755.1 5 + 224.118 2479419.5 24 + 234.0908 666015 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010105.txt b/Eawag/MSBNK-Eawag-EQ10010105.txt new file mode 100644 index 00000000000..592af850063 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010105.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10010105 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.523 min +MS$FOCUSED_ION: BASE_PEAK 224.1181 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-ee701e92359f6c3af769 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 -0.03 + 95.0603 C5H7N2+ 1 95.0604 -0.34 + 206.0966 C15H12N+ 1 206.0964 0.71 + 232.0763 C16H10NO+ 1 232.0757 2.73 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 68.0495 4560275 49 + 95.0603 92473560 999 + 206.0966 639991.8 6 + 232.0763 307403.4 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010106.txt b/Eawag/MSBNK-Eawag-EQ10010106.txt new file mode 100644 index 00000000000..d19f6fd1a6c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010106.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10010106 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.523 min +MS$FOCUSED_ION: BASE_PEAK 224.1181 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-9cb88654d43707ce9946 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 0.08 + 95.0604 C5H7N2+ 1 95.0604 -0.1 + 96.0638 H8N4O2+ 1 96.0642 -4.19 + 130.0652 C9H8N+ 1 130.0651 0.28 + 204.0812 C15H10N+ 1 204.0808 2.11 + 205.0884 C15H11N+ 1 205.0886 -0.86 + 232.0758 C16H10NO+ 1 232.0757 0.3 + 233.0835 C16H11NO+ 1 233.0835 -0.21 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 68.0495 10455814 133 + 95.0604 78338936 999 + 96.0638 1267008.6 16 + 130.0652 357582.1 4 + 204.0812 490134.2 6 + 205.0884 421330.6 5 + 232.0758 221571.2 2 + 233.0835 383102.4 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010107.txt b/Eawag/MSBNK-Eawag-EQ10010107.txt new file mode 100644 index 00000000000..24c5bc28ccc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010107.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10010107 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.523 min +MS$FOCUSED_ION: BASE_PEAK 224.1181 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-0e7ea3de117216219062 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 1 63.0229 -1.99 + 67.0417 C4H5N+ 1 67.0417 0.25 + 68.0495 C4H6N+ 1 68.0495 -0.37 + 95.0603 C5H7N2+ 1 95.0604 -0.42 + 191.0732 C14H9N+ 1 191.073 1.19 + 203.0722 C15H9N+ 1 203.073 -3.83 + 204.0811 C15H10N+ 1 204.0808 1.74 + 205.0878 C15H11N+ 1 205.0886 -4.06 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 63.0228 320837.4 12 + 67.0417 142789.5 5 + 68.0495 12015245 469 + 95.0603 25589898 999 + 191.0732 358934.4 14 + 203.0722 221113.6 8 + 204.0811 977505 38 + 205.0878 184317.2 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010108.txt b/Eawag/MSBNK-Eawag-EQ10010108.txt new file mode 100644 index 00000000000..a7fc5f3e5df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010108.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10010108 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.523 min +MS$FOCUSED_ION: BASE_PEAK 224.1181 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-9000000000-ff733b6fd971a8ea4bcf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.023 C5H3+ 1 63.0229 1.04 + 68.0495 C4H6N+ 1 68.0495 0.08 + 77.0384 C6H5+ 1 77.0386 -2.88 + 95.0604 C5H7N2+ 1 95.0604 -0.26 + 176.0623 C14H8+ 1 176.0621 1.49 + 203.0733 C15H9N+ 1 203.073 1.88 + 204.0809 C15H10N+ 1 204.0808 0.39 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 63.023 712627.9 96 + 68.0495 7353482.5 999 + 77.0384 318603.6 43 + 95.0604 6190348.5 840 + 176.0623 370275.5 50 + 203.0733 303179.8 41 + 204.0809 821879.4 111 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010109.txt b/Eawag/MSBNK-Eawag-EQ10010109.txt new file mode 100644 index 00000000000..fb27143549a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010109.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10010109 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-549 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.523 min +MS$FOCUSED_ION: BASE_PEAK 224.1181 +MS$FOCUSED_ION: PRECURSOR_M/Z 517.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9010000000-c39cb44243046eaa2a64 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.17 + 68.0495 C4H6N+ 1 68.0495 -0.37 + 77.0385 C6H5+ 1 77.0386 -0.41 + 89.0388 C7H5+ 1 89.0386 2.67 + 95.0604 C5H7N2+ 1 95.0604 -0.26 + 176.0626 C14H8+ 1 176.0621 3.05 + 203.073 C15H9N+ 1 203.073 0.38 + 204.0812 C15H10N+ 1 204.0808 2.11 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 63.0229 768800.5 351 + 68.0495 2182013 999 + 77.0385 164171.8 75 + 89.0388 209482.6 95 + 95.0604 981945.7 449 + 176.0626 219766.2 100 + 203.073 275388.8 126 + 204.0812 219751.7 100 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010151.txt b/Eawag/MSBNK-Eawag-EQ10010151.txt new file mode 100644 index 00000000000..a73cef9ed87 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010151.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10010151 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-547 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.534 min +MS$FOCUSED_ION: BASE_PEAK 515.2201 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0010090000-ac3f96281fa8f4f0a114 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 232.0768 C16H10NO- 1 232.0768 0 + 275.0825 C17H11N2O2- 2 275.0826 -0.45 + 515.2201 C31H27N6O2- 1 515.2201 0.09 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 232.0768 744293.6 26 + 275.0825 4856997.5 170 + 515.2201 28504088 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010152.txt b/Eawag/MSBNK-Eawag-EQ10010152.txt new file mode 100644 index 00000000000..d217f80f1f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010152.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10010152 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-547 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.534 min +MS$FOCUSED_ION: BASE_PEAK 515.2201 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-003r-0090000000-72b6cf02bd7aad4f744b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0247 C8H4NO2- 1 146.0248 -0.31 + 231.0687 C16H9NO- 2 231.069 -1.32 + 232.0767 C16H10NO- 1 232.0768 -0.26 + 233.0796 C9H9N6O2- 1 233.0792 1.69 + 247.0876 C16H11N2O- 1 247.0877 -0.27 + 257.072 C17H9N2O- 1 257.072 -0.12 + 275.0825 C17H11N2O2- 2 275.0826 -0.22 + 515.2209 C31H27N6O2- 1 515.2201 1.63 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 146.0247 271229.8 16 + 231.0687 167442 10 + 232.0767 16403943 999 + 233.0796 1221617.9 74 + 247.0876 397000.4 24 + 257.072 207486.2 12 + 275.0825 13543499 824 + 515.2209 908154.8 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010153.txt b/Eawag/MSBNK-Eawag-EQ10010153.txt new file mode 100644 index 00000000000..fcffb9bdf32 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010153.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10010153 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-547 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.534 min +MS$FOCUSED_ION: BASE_PEAK 515.2201 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0090000000-7012fee35aeb00f8f398 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0663 C9H8N- 1 130.0662 0.49 + 146.0247 C8H4NO2- 1 146.0248 -0.63 + 204.0819 C15H10N- 1 204.0819 0.26 + 219.0925 C15H11N2- 1 219.0928 -1.46 + 231.0688 C16H9NO- 2 231.069 -0.86 + 232.0767 C16H10NO- 1 232.0768 -0.19 + 233.0785 C9H9N6O2- 1 233.0792 -3.16 + 246.0798 C16H10N2O- 1 246.0799 -0.09 + 247.0877 C16H11N2O- 1 247.0877 -0.14 + 257.0723 C17H9N2O- 1 257.072 0.83 + 273.0668 C17H9N2O2- 2 273.067 -0.47 + 275.0826 C17H11N2O2- 2 275.0826 -0.11 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 130.0663 182492.8 9 + 146.0247 661058.8 35 + 204.0819 442449.4 23 + 219.0925 80404.2 4 + 231.0688 1744679.2 93 + 232.0767 18720588 999 + 233.0785 1369630.5 73 + 246.0798 512669.4 27 + 247.0877 1748932.5 93 + 257.0723 865031.4 46 + 273.0668 93267.8 4 + 275.0826 2610180.5 139 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010154.txt b/Eawag/MSBNK-Eawag-EQ10010154.txt new file mode 100644 index 00000000000..b5e9ab3ccb3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010154.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ10010154 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-547 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.534 min +MS$FOCUSED_ION: BASE_PEAK 515.2201 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0090000000-42440c26bd8f40914f9e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0506 C8H6N- 1 116.0506 -0.16 + 118.03 C7H4NO- 1 118.0298 1.47 + 130.0658 C9H8N- 1 130.0662 -3.14 + 143.0616 C9H7N2- 1 143.0615 0.8 + 146.0247 C8H4NO2- 1 146.0248 -0.31 + 203.0743 C15H9N- 1 203.074 1.15 + 204.0822 C15H10N- 1 204.0819 1.38 + 217.0779 C15H9N2- 1 217.0771 3.77 + 219.0926 C15H11N2- 1 219.0928 -0.7 + 231.0689 C16H9NO- 1 231.069 -0.07 + 232.0767 C16H10NO- 1 232.0768 -0.26 + 246.0799 C16H10N2O- 1 246.0799 0.1 + 247.0873 C16H11N2O- 2 247.0877 -1.44 + 257.0722 C17H9N2O- 1 257.072 0.48 + 273.0664 C17H9N2O2- 2 273.067 -2.15 + 275.0825 C17H11N2O2- 2 275.0826 -0.22 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 116.0506 53023.3 5 + 118.03 92930.5 10 + 130.0658 279135.1 30 + 143.0616 75893.7 8 + 146.0247 953157.3 102 + 203.0743 349761.7 37 + 204.0822 1246762 134 + 217.0779 81691.7 8 + 219.0926 158952.8 17 + 231.0689 7217691 777 + 232.0767 9279881 999 + 246.0799 701600.4 75 + 247.0873 1114570.5 119 + 257.0722 573667.7 61 + 273.0664 162048.2 17 + 275.0825 262531.2 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010155.txt b/Eawag/MSBNK-Eawag-EQ10010155.txt new file mode 100644 index 00000000000..4c66432f567 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010155.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10010155 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-547 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.534 min +MS$FOCUSED_ION: BASE_PEAK 515.2201 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0190000000-90b2f68327827148584f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0504 C8H6N- 1 116.0506 -1.41 + 118.0296 C7H4NO- 1 118.0298 -1.89 + 129.0584 C9H7N- 1 129.0584 -0.1 + 130.0661 C9H8N- 1 130.0662 -0.91 + 141.0456 C9H5N2- 1 141.0458 -1.39 + 143.0614 C9H7N2- 1 143.0615 -0.27 + 145.0769 C9H9N2- 1 145.0771 -1.49 + 146.0248 C8H4NO2- 1 146.0248 0.31 + 190.066 C14H8N- 1 190.0662 -1.3 + 203.0741 C15H9N- 1 203.074 0.25 + 204.0822 C15H10N- 1 204.0819 1.83 + 217.0773 C15H9N2- 1 217.0771 0.96 + 219.0923 C15H11N2- 1 219.0928 -2.02 + 231.069 C16H9NO- 1 231.069 0.2 + 232.0764 C16H10NO- 2 232.0768 -1.84 + 245.0721 C16H9N2O- 1 245.072 0.27 + 246.0797 C16H10N2O- 2 246.0799 -0.77 + 247.0881 C16H11N2O- 1 247.0877 1.83 + 256.064 C17H8N2O- 2 256.0642 -0.66 + 257.0721 C17H9N2O- 1 257.072 0.12 + 273.0669 C17H9N2O2- 2 273.067 -0.14 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 116.0504 152063.6 15 + 118.0296 127663.2 12 + 129.0584 69513.9 7 + 130.0661 371104 37 + 141.0456 86839.2 8 + 143.0614 122507.1 12 + 145.0769 81379.3 8 + 146.0248 1094477.8 111 + 190.066 56725.5 5 + 203.0741 1720226.6 174 + 204.0822 1339587.1 136 + 217.0773 141920 14 + 219.0923 138967.1 14 + 231.069 9828536 999 + 232.0764 2796322.2 284 + 245.0721 121735.2 12 + 246.0797 458381.4 46 + 247.0881 362386.8 36 + 256.064 105494.4 10 + 257.0721 318475 32 + 273.0669 132609.2 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010156.txt b/Eawag/MSBNK-Eawag-EQ10010156.txt new file mode 100644 index 00000000000..0c0865c6a9c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010156.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ10010156 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-547 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.534 min +MS$FOCUSED_ION: BASE_PEAK 515.2201 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f89-0290000000-50cf3748509b5038ada0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.019 C6H3O- 1 91.0189 0.16 + 93.0343 C6H5O- 1 93.0346 -2.99 + 116.0505 C8H6N- 1 116.0506 -0.36 + 117.0219 C7H3NO- 1 117.022 -1.39 + 118.0298 C7H4NO- 1 118.0298 -0.47 + 129.0583 C9H7N- 1 129.0584 -0.69 + 130.0662 C9H8N- 1 130.0662 -0.33 + 141.0457 C9H5N2- 1 141.0458 -0.53 + 143.0613 C9H7N2- 1 143.0615 -1.23 + 146.0247 C8H4NO2- 1 146.0248 -0.52 + 155.0612 C10H7N2- 1 155.0615 -1.58 + 190.0668 C14H8N- 1 190.0662 3.12 + 203.0741 C15H9N- 1 203.074 0.32 + 204.0823 C15H10N- 1 204.0819 1.9 + 217.0768 C15H9N2- 1 217.0771 -1.43 + 219.093 C15H11N2- 1 219.0928 1.25 + 231.0691 C16H9NO- 1 231.069 0.46 + 245.0728 C16H9N2O- 1 245.072 3.08 + 246.0797 C16H10N2O- 2 246.0799 -0.59 + 247.088 C16H11N2O- 1 247.0877 1.4 + 256.0644 C17H8N2O- 1 256.0642 0.65 + 257.0714 C17H9N2O- 2 257.072 -2.61 + 273.0673 C17H9N2O2- 1 273.067 1.2 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 91.019 100432.7 18 + 93.0343 68326.9 12 + 116.0505 241905.1 44 + 117.0219 86101.4 15 + 118.0298 153067.9 28 + 129.0583 112075.8 20 + 130.0662 379377.9 69 + 141.0457 132062.3 24 + 143.0613 139358.5 25 + 146.0247 976235.8 179 + 155.0612 67991.1 12 + 190.0668 73078.8 13 + 203.0741 2406322 442 + 204.0823 717039.9 131 + 217.0768 206732.4 38 + 219.093 44373.2 8 + 231.0691 5433736 999 + 245.0728 144301.5 26 + 246.0797 165360.5 30 + 247.088 91973.1 16 + 256.0644 99411.3 18 + 257.0714 78027.9 14 + 273.0673 94704.2 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010158.txt b/Eawag/MSBNK-Eawag-EQ10010158.txt new file mode 100644 index 00000000000..ccdca69c44c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010158.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10010158 +RECORD_TITLE: BI-2853; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100101 +CH$NAME: BI-2853 +CH$NAME: (R)-5-Hydroxy-3-(2-((((1-((1-methyl-1H-imidazol-4-yl)methyl)-1H-indol-6-yl)methyl)amino)methyl)-1H-indol-3-yl)isoindolin-1-one +CH$NAME: (3R)-5-hydroxy-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H28N6O2 +CH$EXACT_MASS: 516.227374136 +CH$SMILES: CN1C=NC(CN2C=CC3=C2C=C(CNCC2=C([C@@H]4NC(=O)C5=C4C=C(O)C=C5)C4=C(N2)C=CC=C4)C=C3)=C1 +CH$IUPAC: InChI=1S/C31H28N6O2/c1-36-16-21(33-18-36)17-37-11-10-20-7-6-19(12-28(20)37)14-32-15-27-29(24-4-2-3-5-26(24)34-27)30-25-13-22(38)8-9-23(25)31(39)35-30/h2-13,16,18,30,32,34,38H,14-15,17H2,1H3,(H,35,39)/t30-/m1/s1 +CH$LINK: PUBCHEM CID:146167995 +CH$LINK: INCHIKEY JYEQLXOWWLNVDX-SSEXGKCCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-547 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.534 min +MS$FOCUSED_ION: BASE_PEAK 515.2201 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-1900000000-f5a1b12fed04140d6f71 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0191 C6H3O- 1 91.0189 1.5 + 116.0508 C8H6N- 1 116.0506 2.14 + 117.0222 C7H3NO- 1 117.022 1.68 + 118.03 C7H4NO- 1 118.0298 1.34 + 129.0586 C9H7N- 1 129.0584 1.32 + 130.0662 C9H8N- 1 130.0662 -0.33 + 141.0459 C9H5N2- 1 141.0458 0.88 + 146.0249 C8H4NO2- 1 146.0248 0.94 + 190.067 C14H8N- 1 190.0662 4 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 91.0191 127701.9 940 + 116.0508 135603.1 999 + 117.0222 135310.3 996 + 118.03 97397.1 717 + 129.0586 80375.7 592 + 130.0662 85569.3 630 + 141.0459 113348.6 835 + 146.0249 71051.2 523 + 190.067 46442.9 342 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010301.txt b/Eawag/MSBNK-Eawag-EQ10010301.txt new file mode 100644 index 00000000000..36a29136afe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010301.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10010301 +RECORD_TITLE: BIIE0212; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100103 +CH$NAME: BIIE0212 +CH$NAME: (2S)-2-[[2-[1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]cyclopentyl]acetyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C39H51N7O3 +CH$EXACT_MASS: 665.405338492 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)CCCC1)C(=O)NCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C39H51N7O3/c40-38(41)42-22-12-19-33(37(49)43-29-30-13-4-1-5-14-30)44-34(47)27-39(20-10-11-21-39)28-35(48)45-23-25-46(26-24-45)36(31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-9,13-18,33,36H,10-12,19-29H2,(H,43,49)(H,44,47)(H4,40,41,42)/t33-/m0/s1 +CH$LINK: PUBCHEM CID:171347584 +CH$LINK: INCHIKEY JGRUYNYDDOPAAY-XIFFEERXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-701 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.061 min +MS$FOCUSED_ION: BASE_PEAK 167.0854 +MS$FOCUSED_ION: PRECURSOR_M/Z 666.4126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000009000-2b061dbe7115d57a1055 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.0465 H4N5+ 1 74.0461 4.68 + 167.0859 C13H11+ 1 167.0855 2.07 + 559.3404 C32H43N6O3+ 3 559.3391 2.38 + 666.4128 C39H52N7O3+ 1 666.4126 0.24 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 74.0465 6060564 49 + 167.0859 393726.3 3 + 559.3404 413622.8 3 + 666.4128 123402824 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010302.txt b/Eawag/MSBNK-Eawag-EQ10010302.txt new file mode 100644 index 00000000000..fab14d1acb9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010302.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10010302 +RECORD_TITLE: BIIE0212; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100103 +CH$NAME: BIIE0212 +CH$NAME: (2S)-2-[[2-[1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]cyclopentyl]acetyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C39H51N7O3 +CH$EXACT_MASS: 665.405338492 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)CCCC1)C(=O)NCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C39H51N7O3/c40-38(41)42-22-12-19-33(37(49)43-29-30-13-4-1-5-14-30)44-34(47)27-39(20-10-11-21-39)28-35(48)45-23-25-46(26-24-45)36(31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-9,13-18,33,36H,10-12,19-29H2,(H,43,49)(H,44,47)(H4,40,41,42)/t33-/m0/s1 +CH$LINK: PUBCHEM CID:171347584 +CH$LINK: INCHIKEY JGRUYNYDDOPAAY-XIFFEERXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-701 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.061 min +MS$FOCUSED_ION: BASE_PEAK 167.0854 +MS$FOCUSED_ION: PRECURSOR_M/Z 666.4126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0910106000-3a6173079492c1ccb381 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.0464 H4N5+ 1 74.0461 4.37 + 112.0867 C5H10N3+ 1 112.0869 -1.94 + 165.0704 C13H9+ 1 165.0699 2.99 + 167.0854 C13H11+ 1 167.0855 -0.66 + 168.0887 C6H10N5O+ 2 168.088 4.5 + 237.1597 C13H21N2O2+ 1 237.1598 -0.1 + 238.1632 C6H20N7O3+ 1 238.1622 3.99 + 282.1808 C14H24N3O3+ 2 282.1812 -1.55 + 355.1999 C19H25N5O2+ 2 355.2003 -1.17 + 372.2278 C21H30N3O3+ 2 372.2282 -0.98 + 403.238 C26H31N2O2+ 2 403.238 -0.09 + 414.2495 C22H32N5O3+ 1 414.25 -1.17 + 559.339 C32H43N6O3+ 1 559.3391 -0.24 + 666.413 C39H52N7O3+ 1 666.4126 0.51 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 74.0464 1872301 39 + 112.0867 236517.2 4 + 165.0704 254857 5 + 167.0854 47767412 999 + 168.0887 3168217.2 66 + 237.1597 6554709 137 + 238.1632 430686.8 9 + 282.1808 1559552.2 32 + 355.1999 679398.4 14 + 372.2278 1138420.8 23 + 403.238 6900559 144 + 414.2495 4008167.8 83 + 559.339 2342288.5 48 + 666.413 37971064 794 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010303.txt b/Eawag/MSBNK-Eawag-EQ10010303.txt new file mode 100644 index 00000000000..73d63464f92 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010303.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10010303 +RECORD_TITLE: BIIE0212; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100103 +CH$NAME: BIIE0212 +CH$NAME: (2S)-2-[[2-[1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]cyclopentyl]acetyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C39H51N7O3 +CH$EXACT_MASS: 665.405338492 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)CCCC1)C(=O)NCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C39H51N7O3/c40-38(41)42-22-12-19-33(37(49)43-29-30-13-4-1-5-14-30)44-34(47)27-39(20-10-11-21-39)28-35(48)45-23-25-46(26-24-45)36(31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-9,13-18,33,36H,10-12,19-29H2,(H,43,49)(H,44,47)(H4,40,41,42)/t33-/m0/s1 +CH$LINK: PUBCHEM CID:171347584 +CH$LINK: INCHIKEY JGRUYNYDDOPAAY-XIFFEERXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-701 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.061 min +MS$FOCUSED_ION: BASE_PEAK 167.0854 +MS$FOCUSED_ION: PRECURSOR_M/Z 666.4126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-3469ac3bad10117dc0b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 87.0917 C4H11N2+ 1 87.0917 0.02 + 91.0541 C7H7+ 1 91.0542 -1.59 + 95.0602 C5H7N2+ 1 95.0604 -1.46 + 97.076 C5H9N2+ 1 97.076 -0.37 + 112.0867 C5H10N3+ 1 112.0869 -2.14 + 114.1028 C5H12N3+ 1 114.1026 1.6 + 152.0621 C12H8+ 1 152.0621 0.15 + 165.0697 C13H9+ 1 165.0699 -1.35 + 167.0854 C13H11+ 1 167.0855 -0.94 + 168.0886 C6H10N5O+ 2 168.088 3.41 + 209.165 C12H21N2O+ 1 209.1648 0.95 + 237.1597 C13H21N2O2+ 1 237.1598 -0.42 + 238.1626 C6H20N7O3+ 1 238.1622 1.62 + 282.1818 C14H24N3O3+ 1 282.1812 1.91 + 372.2279 C21H30N3O3+ 2 372.2282 -0.73 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 87.0917 333611.1 3 + 91.0541 943489.1 10 + 95.0602 189711.6 2 + 97.076 370786.9 4 + 112.0867 613768.4 6 + 114.1028 582591.4 6 + 152.0621 1249550.2 13 + 165.0697 2156859.2 23 + 167.0854 92149448 999 + 168.0886 6160843.5 66 + 209.165 425720.1 4 + 237.1597 3675023.2 39 + 238.1626 274924.8 2 + 282.1818 1303087 14 + 372.2279 646040.4 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010304.txt b/Eawag/MSBNK-Eawag-EQ10010304.txt new file mode 100644 index 00000000000..ec798c28078 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010304.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10010304 +RECORD_TITLE: BIIE0212; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100103 +CH$NAME: BIIE0212 +CH$NAME: (2S)-2-[[2-[1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]cyclopentyl]acetyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C39H51N7O3 +CH$EXACT_MASS: 665.405338492 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)CCCC1)C(=O)NCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C39H51N7O3/c40-38(41)42-22-12-19-33(37(49)43-29-30-13-4-1-5-14-30)44-34(47)27-39(20-10-11-21-39)28-35(48)45-23-25-46(26-24-45)36(31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-9,13-18,33,36H,10-12,19-29H2,(H,43,49)(H,44,47)(H4,40,41,42)/t33-/m0/s1 +CH$LINK: PUBCHEM CID:171347584 +CH$LINK: INCHIKEY JGRUYNYDDOPAAY-XIFFEERXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-701 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.061 min +MS$FOCUSED_ION: BASE_PEAK 167.0854 +MS$FOCUSED_ION: PRECURSOR_M/Z 666.4126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-94d04d2474b4677c438f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0696 C6H9+ 1 81.0699 -2.85 + 87.0916 C4H11N2+ 1 87.0917 -0.33 + 91.0542 C7H7+ 1 91.0542 -0.75 + 95.0602 C5H7N2+ 1 95.0604 -1.7 + 97.0757 C5H9N2+ 1 97.076 -3.28 + 109.0645 C7H9O+ 1 109.0648 -2.59 + 112.0869 C5H10N3+ 1 112.0869 -0.51 + 114.1021 C5H12N3+ 1 114.1026 -3.75 + 151.0543 C12H7+ 1 151.0542 0.34 + 152.062 C12H8+ 1 152.0621 -0.55 + 153.0656 C7H9N2O2+ 1 153.0659 -1.97 + 165.0698 C13H9+ 1 165.0699 -0.61 + 166.0774 C13H10+ 1 166.0777 -2.06 + 167.0854 C13H11+ 1 167.0855 -0.66 + 168.0887 C6H10N5O+ 2 168.088 3.95 + 169.0646 C12H9O+ 1 169.0648 -1.2 + 209.1652 C12H21N2O+ 1 209.1648 1.68 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 81.0696 146127.8 1 + 87.0916 678284.8 8 + 91.0542 1976271.8 25 + 95.0602 191401.4 2 + 97.0757 702401.4 8 + 109.0645 324280.1 4 + 112.0869 529758.8 6 + 114.1021 513763.3 6 + 151.0543 234307.8 2 + 152.062 8106432.5 102 + 153.0656 375555.8 4 + 165.0698 8708222 110 + 166.0774 3295446.8 41 + 167.0854 78960304 999 + 168.0887 5697533 72 + 169.0646 327178 4 + 209.1652 451184.5 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010305.txt b/Eawag/MSBNK-Eawag-EQ10010305.txt new file mode 100644 index 00000000000..98116fd58d1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010305.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10010305 +RECORD_TITLE: BIIE0212; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100103 +CH$NAME: BIIE0212 +CH$NAME: (2S)-2-[[2-[1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]cyclopentyl]acetyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C39H51N7O3 +CH$EXACT_MASS: 665.405338492 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)CCCC1)C(=O)NCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C39H51N7O3/c40-38(41)42-22-12-19-33(37(49)43-29-30-13-4-1-5-14-30)44-34(47)27-39(20-10-11-21-39)28-35(48)45-23-25-46(26-24-45)36(31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-9,13-18,33,36H,10-12,19-29H2,(H,43,49)(H,44,47)(H4,40,41,42)/t33-/m0/s1 +CH$LINK: PUBCHEM CID:171347584 +CH$LINK: INCHIKEY JGRUYNYDDOPAAY-XIFFEERXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-701 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.061 min +MS$FOCUSED_ION: BASE_PEAK 167.0854 +MS$FOCUSED_ION: PRECURSOR_M/Z 666.4126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-ac54d193a0d0dac21003 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0809 C4H10N+ 1 72.0808 1.36 + 81.0699 C6H9+ 1 81.0699 -0.12 + 87.0918 C4H11N2+ 1 87.0917 1.6 + 91.0541 C7H7+ 1 91.0542 -1 + 95.0602 C5H7N2+ 1 95.0604 -2.26 + 95.0852 C7H11+ 1 95.0855 -3.53 + 97.0759 C5H9N2+ 1 97.076 -1.08 + 109.0644 C7H9O+ 1 109.0648 -3.36 + 112.0868 C5H10N3+ 1 112.0869 -0.71 + 114.1027 C5H12N3+ 1 114.1026 1.53 + 128.0624 C10H8+ 1 128.0621 2.74 + 141.0695 C11H9+ 1 141.0699 -2.48 + 151.0544 C12H7+ 1 151.0542 0.84 + 152.062 C12H8+ 1 152.0621 -0.25 + 153.0656 C7H9N2O2+ 1 153.0659 -1.47 + 165.0698 C13H9+ 1 165.0699 -0.24 + 166.0773 C13H10+ 1 166.0777 -2.34 + 167.0854 C13H11+ 1 167.0855 -0.57 + 168.0887 C6H10N5O+ 2 168.088 4.04 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 72.0809 195402.7 4 + 81.0699 415163.6 8 + 87.0918 515097.4 10 + 91.0541 2034574.8 42 + 95.0602 135628.5 2 + 95.0852 175567.1 3 + 97.0759 465639 9 + 109.0644 390778.8 8 + 112.0868 397086.2 8 + 114.1027 309146.4 6 + 128.0624 329182.8 6 + 141.0695 543562.9 11 + 151.0544 732017.7 15 + 152.062 21286126 449 + 153.0656 1341991.2 28 + 165.0698 20464334 432 + 166.0773 7668348 161 + 167.0854 47288548 999 + 168.0887 3443984 72 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010306.txt b/Eawag/MSBNK-Eawag-EQ10010306.txt new file mode 100644 index 00000000000..4f8c9581b66 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010306.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10010306 +RECORD_TITLE: BIIE0212; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100103 +CH$NAME: BIIE0212 +CH$NAME: (2S)-2-[[2-[1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]cyclopentyl]acetyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C39H51N7O3 +CH$EXACT_MASS: 665.405338492 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)CCCC1)C(=O)NCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C39H51N7O3/c40-38(41)42-22-12-19-33(37(49)43-29-30-13-4-1-5-14-30)44-34(47)27-39(20-10-11-21-39)28-35(48)45-23-25-46(26-24-45)36(31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-9,13-18,33,36H,10-12,19-29H2,(H,43,49)(H,44,47)(H4,40,41,42)/t33-/m0/s1 +CH$LINK: PUBCHEM CID:171347584 +CH$LINK: INCHIKEY JGRUYNYDDOPAAY-XIFFEERXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-701 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.061 min +MS$FOCUSED_ION: BASE_PEAK 167.0854 +MS$FOCUSED_ION: PRECURSOR_M/Z 666.4126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0900000000-b4200011dff7334e8f3f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0541 C6H7+ 1 79.0542 -1.75 + 81.0701 C6H9+ 1 81.0699 2.33 + 87.0915 C4H11N2+ 1 87.0917 -1.91 + 91.0541 C7H7+ 1 91.0542 -1 + 95.0854 C7H11+ 1 95.0855 -1.36 + 97.076 C5H9N2+ 1 97.076 -0.53 + 109.0648 C7H9O+ 1 109.0648 -0.21 + 128.062 C10H8+ 1 128.0621 -0.59 + 141.0695 C11H9+ 1 141.0699 -2.59 + 151.054 C12H7+ 1 151.0542 -1.58 + 152.0619 C12H8+ 1 152.0621 -0.85 + 153.0654 C7H9N2O2+ 1 153.0659 -2.96 + 165.0697 C13H9+ 1 165.0699 -0.89 + 166.0772 C13H10+ 1 166.0777 -2.89 + 167.0854 C13H11+ 1 167.0855 -1.03 + 168.0887 C6H10N5O+ 2 168.088 3.95 + 169.065 C12H9O+ 1 169.0648 0.96 + 179.0605 C12H7N2+ 1 179.0604 0.94 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 79.0541 263216.7 7 + 81.0701 692806.1 20 + 87.0915 633028 18 + 91.0541 2515042.5 75 + 95.0854 186115.9 5 + 97.076 608932.3 18 + 109.0648 307810.8 9 + 128.062 1213516.1 36 + 141.0695 1335429.4 40 + 151.054 1301289.6 39 + 152.0619 33297672 999 + 153.0654 2153185 64 + 165.0697 31049658 931 + 166.0772 10562389 316 + 167.0854 20009738 600 + 168.0887 1396312.6 41 + 169.065 982393.4 29 + 179.0605 411880.7 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010307.txt b/Eawag/MSBNK-Eawag-EQ10010307.txt new file mode 100644 index 00000000000..764549fe6a0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010307.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10010307 +RECORD_TITLE: BIIE0212; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100103 +CH$NAME: BIIE0212 +CH$NAME: (2S)-2-[[2-[1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]cyclopentyl]acetyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C39H51N7O3 +CH$EXACT_MASS: 665.405338492 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)CCCC1)C(=O)NCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C39H51N7O3/c40-38(41)42-22-12-19-33(37(49)43-29-30-13-4-1-5-14-30)44-34(47)27-39(20-10-11-21-39)28-35(48)45-23-25-46(26-24-45)36(31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-9,13-18,33,36H,10-12,19-29H2,(H,43,49)(H,44,47)(H4,40,41,42)/t33-/m0/s1 +CH$LINK: PUBCHEM CID:171347584 +CH$LINK: INCHIKEY JGRUYNYDDOPAAY-XIFFEERXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-701 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.061 min +MS$FOCUSED_ION: BASE_PEAK 167.0854 +MS$FOCUSED_ION: PRECURSOR_M/Z 666.4126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0900000000-0fa9e00a0d480fd8be6c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 -0.5 + 81.0699 C6H9+ 1 81.0699 0.82 + 91.0542 C7H7+ 1 91.0542 -0.5 + 97.076 C5H9N2+ 1 97.076 0.25 + 115.0542 C9H7+ 1 115.0542 -0.55 + 128.062 C10H8+ 1 128.0621 -0.24 + 139.0546 C11H7+ 1 139.0542 2.72 + 141.0699 C11H9+ 1 141.0699 0 + 150.0462 C12H6+ 1 150.0464 -1.1 + 151.0544 C12H7+ 1 151.0542 1.25 + 152.062 C12H8+ 1 152.0621 -0.35 + 153.0654 C7H9N2O2+ 1 153.0659 -3.16 + 164.062 C13H8+ 1 164.0621 -0.26 + 165.0698 C13H9+ 1 165.0699 -0.43 + 167.0853 C13H11+ 1 167.0855 -1.3 + 169.0647 C12H9O+ 1 169.0648 -0.75 + 179.0602 C12H7N2+ 1 179.0604 -1.1 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 79.0542 503950 12 + 81.0699 624631.9 15 + 91.0542 2043121.2 50 + 97.076 277669.3 6 + 115.0542 2395748.2 59 + 128.062 3846205.2 95 + 139.0546 459628.1 11 + 141.0699 2869300 70 + 150.0462 155948.9 3 + 151.0544 1306234.9 32 + 152.062 35052016 866 + 153.0654 2306395.5 57 + 164.062 651336.2 16 + 165.0698 40414980 999 + 167.0853 1562164.8 38 + 169.0647 1312551.6 32 + 179.0602 414632.4 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010308.txt b/Eawag/MSBNK-Eawag-EQ10010308.txt new file mode 100644 index 00000000000..51612fc5f36 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010308.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ10010308 +RECORD_TITLE: BIIE0212; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100103 +CH$NAME: BIIE0212 +CH$NAME: (2S)-2-[[2-[1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]cyclopentyl]acetyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C39H51N7O3 +CH$EXACT_MASS: 665.405338492 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)CCCC1)C(=O)NCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C39H51N7O3/c40-38(41)42-22-12-19-33(37(49)43-29-30-13-4-1-5-14-30)44-34(47)27-39(20-10-11-21-39)28-35(48)45-23-25-46(26-24-45)36(31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-9,13-18,33,36H,10-12,19-29H2,(H,43,49)(H,44,47)(H4,40,41,42)/t33-/m0/s1 +CH$LINK: PUBCHEM CID:171347584 +CH$LINK: INCHIKEY JGRUYNYDDOPAAY-XIFFEERXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-701 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.061 min +MS$FOCUSED_ION: BASE_PEAK 167.0854 +MS$FOCUSED_ION: PRECURSOR_M/Z 666.4126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0900000000-115644058a55f3ad0a87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -1.5 + 78.0463 C6H6+ 1 78.0464 -1.23 + 79.0542 C6H7+ 1 79.0542 -0.21 + 81.0698 C6H9+ 1 81.0699 -1.53 + 89.0384 C7H5+ 1 89.0386 -1.62 + 91.0542 C7H7+ 1 91.0542 -0.33 + 95.0493 C6H7O+ 1 95.0491 2.1 + 102.0467 C8H6+ 1 102.0464 3.02 + 115.0541 C9H7+ 1 115.0542 -1.14 + 126.0463 C10H6+ 1 126.0464 -0.44 + 127.0543 C10H7+ 1 127.0542 0.59 + 128.062 C10H8+ 1 128.0621 -0.24 + 129.065 C3H7N5O+ 1 129.0645 3.51 + 139.0541 C11H7+ 1 139.0542 -0.79 + 141.0697 C11H9+ 1 141.0699 -1.19 + 150.0464 C12H6+ 1 150.0464 0.22 + 151.0541 C12H7+ 1 151.0542 -1.08 + 152.0619 C12H8+ 1 152.0621 -0.75 + 153.0654 C7H9N2O2+ 1 153.0659 -2.96 + 163.0542 C13H7+ 1 163.0542 -0.37 + 164.0619 C13H8+ 1 164.0621 -0.82 + 165.0697 C13H9+ 1 165.0699 -0.8 + 166.0739 C8H10N2O2+ 1 166.0737 1.12 + 168.0567 C12H8O+ 1 168.057 -1.86 + 169.0646 C12H9O+ 1 169.0648 -1.39 + 179.0601 C12H7N2+ 1 179.0604 -1.44 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 77.0385 185803.5 5 + 78.0463 412638.2 11 + 79.0542 421315.7 12 + 81.0698 172487.5 4 + 89.0384 601072.6 17 + 91.0542 1880828.8 54 + 95.0493 133130 3 + 102.0467 884588.5 25 + 115.0541 7044084.5 203 + 126.0463 1260407.4 36 + 127.0543 393117.7 11 + 128.062 5492804.5 158 + 129.065 192871.5 5 + 139.0541 1827554.9 52 + 141.0697 2098124.5 60 + 150.0464 1070833.4 30 + 151.0541 2316552.2 66 + 152.0619 23621298 681 + 153.0654 1814399.9 52 + 163.0542 1073675.8 30 + 164.0619 3804796.5 109 + 165.0697 34608812 999 + 166.0739 3217411.5 92 + 168.0567 598723.8 17 + 169.0646 2178632 62 + 179.0601 453352.3 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010309.txt b/Eawag/MSBNK-Eawag-EQ10010309.txt new file mode 100644 index 00000000000..f749182b988 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010309.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10010309 +RECORD_TITLE: BIIE0212; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100103 +CH$NAME: BIIE0212 +CH$NAME: (2S)-2-[[2-[1-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]cyclopentyl]acetyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C39H51N7O3 +CH$EXACT_MASS: 665.405338492 +CH$SMILES: NC(=N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(CC2)C(C2=CC=CC=C2)C2=CC=CC=C2)CCCC1)C(=O)NCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C39H51N7O3/c40-38(41)42-22-12-19-33(37(49)43-29-30-13-4-1-5-14-30)44-34(47)27-39(20-10-11-21-39)28-35(48)45-23-25-46(26-24-45)36(31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-9,13-18,33,36H,10-12,19-29H2,(H,43,49)(H,44,47)(H4,40,41,42)/t33-/m0/s1 +CH$LINK: PUBCHEM CID:171347584 +CH$LINK: INCHIKEY JGRUYNYDDOPAAY-XIFFEERXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-701 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.061 min +MS$FOCUSED_ION: BASE_PEAK 167.0854 +MS$FOCUSED_ION: PRECURSOR_M/Z 666.4126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-002181050f47cfac5e46 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0388 C6H5+ 1 77.0386 2.46 + 78.0463 C6H6+ 1 78.0464 -0.74 + 79.0543 C6H7+ 1 79.0542 1.53 + 81.0697 C6H9+ 1 81.0699 -2.75 + 89.0384 C7H5+ 1 89.0386 -2.04 + 91.0541 C7H7+ 1 91.0542 -1.5 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 102.0465 C8H6+ 1 102.0464 1.07 + 115.0542 C9H7+ 1 115.0542 -0.42 + 126.0463 C10H6+ 1 126.0464 -1.17 + 128.0621 C10H8+ 1 128.0621 0.12 + 129.065 C3H7N5O+ 1 129.0645 3.87 + 139.0543 C11H7+ 1 139.0542 0.75 + 141.07 C11H9+ 1 141.0699 0.98 + 150.0467 C12H6+ 1 150.0464 1.95 + 151.0542 C12H7+ 1 151.0542 -0.17 + 152.062 C12H8+ 1 152.0621 -0.25 + 153.0652 C7H9N2O2+ 2 153.0659 -4.46 + 163.0541 C13H7+ 1 163.0542 -0.56 + 164.062 C13H8+ 1 164.0621 -0.26 + 165.0698 C13H9+ 1 165.0699 -0.43 + 166.0737 C8H10N2O2+ 1 166.0737 -0.08 + 168.057 C12H8O+ 1 168.057 0.5 + 169.0646 C12H9O+ 1 169.0648 -0.93 + 179.0606 C12H7N2+ 1 179.0604 1.2 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 77.0388 376702 13 + 78.0463 648716.5 23 + 79.0543 345210.7 12 + 81.0697 326443.5 11 + 89.0384 992307.9 36 + 91.0541 1854382.8 67 + 95.0491 364571 13 + 102.0465 1554547.8 56 + 115.0542 7509517 275 + 126.0463 1694340.8 62 + 128.0621 4339958 158 + 129.065 341965.3 12 + 139.0543 2377447 87 + 141.07 1030649.6 37 + 150.0467 1005074.8 36 + 151.0542 1299070.9 47 + 152.062 16501002 604 + 153.0652 1058124.2 38 + 163.0541 1826791.4 66 + 164.062 4476505 163 + 165.0698 27279930 999 + 166.0737 2335321.8 85 + 168.057 604423.3 22 + 169.0646 2729750.8 99 + 179.0606 727816.3 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010401.txt b/Eawag/MSBNK-Eawag-EQ10010401.txt new file mode 100644 index 00000000000..bcd5b2506f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010401.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10010401 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-500 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.280 min +MS$FOCUSED_ION: BASE_PEAK 469.1366 +MS$FOCUSED_ION: PRECURSOR_M/Z 469.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0000900000-c36afaba7ad1b821f820 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 307.1049 C16H14F3N2O+ 2 307.1053 -1.11 + 451.1266 C25H18F3N2O3+ 1 451.1264 0.35 + 469.1369 C25H20F3N2O4+ 1 469.137 -0.09 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 307.1049 5895386 31 + 451.1266 112552912 599 + 469.1369 187414896 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010402.txt b/Eawag/MSBNK-Eawag-EQ10010402.txt new file mode 100644 index 00000000000..963b7929251 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010402.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10010402 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-500 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.280 min +MS$FOCUSED_ION: BASE_PEAK 469.1366 +MS$FOCUSED_ION: PRECURSOR_M/Z 469.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0002900000-ce45c022fe5add4c3d91 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.0282 C9H5O2+ 1 145.0284 -1.61 + 307.1053 C16H14F3N2O+ 2 307.1053 0.08 + 308.1093 C19H15FNO2+ 3 308.1081 3.88 + 407.1375 C24H18F3N2O+ 1 407.1366 2.22 + 451.1265 C25H18F3N2O3+ 1 451.1264 0.15 + 469.1349 C25H20F3N2O4+ 1 469.137 -4.51 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 145.0282 598228.5 2 + 307.1053 75818232 323 + 308.1093 4015798.5 17 + 407.1375 6416857.5 27 + 451.1265 234186240 999 + 469.1349 3850052.8 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010403.txt b/Eawag/MSBNK-Eawag-EQ10010403.txt new file mode 100644 index 00000000000..6b78e0d5de3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010403.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10010403 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-500 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.280 min +MS$FOCUSED_ION: BASE_PEAK 469.1366 +MS$FOCUSED_ION: PRECURSOR_M/Z 469.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0029300000-d910187d38c0c9437903 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0332 C7H5O+ 1 105.0335 -2.68 + 117.0333 C8H5O+ 1 117.0335 -1.29 + 145.0283 C9H5O2+ 1 145.0284 -0.56 + 233.0573 C14H8F3+ 1 233.0573 -0.04 + 257.089 C15H11F2N2+ 2 257.0885 2.03 + 259.0683 C14H9F2N2O+ 2 259.0677 2.07 + 279.0739 C14H10F3N2O+ 2 279.074 -0.14 + 287.0992 C16H13F2N2O+ 3 287.099 0.47 + 291.111 C16H14F3N2+ 1 291.1104 2.28 + 301.133 C20H17N2O+ 1 301.1335 -1.78 + 306.0989 C16H13F3N2O+ 2 306.0974 4.6 + 307.1054 C16H14F3N2O+ 2 307.1053 0.28 + 308.108 C19H15FNO2+ 3 308.1081 -0.58 + 331.1058 C18H14F3N2O+ 1 331.1053 1.71 + 332.088 C21H12F2NO+ 3 332.0881 -0.3 + 366.0979 C21H13F3N2O+ 2 366.0974 1.1 + 379.1017 C19H16F3NO4+ 3 379.1026 -2.49 + 394.0927 C22H13F3N2O2+ 2 394.0924 0.76 + 407.1368 C24H18F3N2O+ 1 407.1366 0.57 + 451.1265 C25H18F3N2O3+ 1 451.1264 0.15 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 105.0332 607656.2 5 + 117.0333 1876009.1 17 + 145.0283 11525660 107 + 233.0573 720893.1 6 + 257.089 3210875.8 29 + 259.0683 3270274.8 30 + 279.0739 13469050 125 + 287.0992 14951384 139 + 291.111 3917404.5 36 + 301.133 2807398.5 26 + 306.0989 1323645.6 12 + 307.1054 107177096 999 + 308.108 4052685.2 37 + 331.1058 791766.7 7 + 332.088 1474515.4 13 + 366.0979 11308181 105 + 379.1017 4525864 42 + 394.0927 2298387.2 21 + 407.1368 16439975 153 + 451.1265 35617056 331 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010404.txt b/Eawag/MSBNK-Eawag-EQ10010404.txt new file mode 100644 index 00000000000..cfe3a911f4f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010404.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ10010404 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-500 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.280 min +MS$FOCUSED_ION: BASE_PEAK 469.1366 +MS$FOCUSED_ION: PRECURSOR_M/Z 469.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a6r-0296000000-197424c3f38d8de0d5ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0385 C7H5+ 1 89.0386 -1.27 + 92.0494 C6H6N+ 1 92.0495 -0.85 + 105.0334 C7H5O+ 1 105.0335 -0.79 + 117.0336 C8H5O+ 1 117.0335 0.67 + 135.0437 C8H7O2+ 1 135.0441 -2.29 + 145.0283 C9H5O2+ 1 145.0284 -0.67 + 165.0704 C13H9+ 2 165.0699 2.9 + 201.0271 C8H4F3N2O+ 1 201.027 0.45 + 210.0788 C13H10N2O+ 1 210.0788 0.15 + 236.0683 C13H9F3N+ 1 236.0682 0.46 + 238.1103 C15H14N2O+ 2 238.1101 0.83 + 250.0711 C13H9F3N2+ 1 250.0712 -0.72 + 251.0787 C13H10F3N2+ 1 251.0791 -1.49 + 257.0885 C15H11F2N2+ 2 257.0885 0.01 + 259.0679 C14H9F2N2O+ 2 259.0677 0.77 + 263.0797 C14H10F3N2+ 1 263.0791 2.42 + 278.0659 C14H9F3N2O+ 2 278.0661 -0.75 + 279.0738 C14H10F3N2O+ 2 279.074 -0.57 + 287.0993 C16H13F2N2O+ 3 287.099 0.89 + 289.0583 C15H8F3N2O+ 2 289.0583 -0.13 + 291.0732 C15H10F3N2O+ 2 291.074 -2.62 + 291.1105 C16H14F3N2+ 1 291.1104 0.39 + 301.1336 C20H17N2O+ 2 301.1335 0.25 + 306.0976 C16H13F3N2O+ 2 306.0974 0.42 + 307.1051 C16H14F3N2O+ 2 307.1053 -0.42 + 308.1073 C19H15FNO2+ 2 308.1081 -2.66 + 322.0844 C20H11F3N+ 1 322.0838 1.76 + 332.0885 C21H12F2NO+ 3 332.0881 0.99 + 337.0937 C20H12F3N2+ 1 337.0947 -2.9 + 339.1109 C20H14F3N2+ 1 339.1104 1.64 + 365.0899 C21H12F3N2O+ 2 365.0896 0.8 + 366.0971 C21H13F3N2O+ 2 366.0974 -1.06 + 379.1034 C19H16F3NO4+ 3 379.1026 2.18 + 394.0922 C22H13F3N2O2+ 2 394.0924 -0.32 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 89.0385 3852862.8 69 + 92.0494 1170340.6 21 + 105.0334 6774502.5 122 + 117.0336 6148392 110 + 135.0437 1584421.8 28 + 145.0283 8178984 147 + 165.0704 818847.2 14 + 201.0271 3339640 60 + 210.0788 4814495 86 + 236.0683 973918.7 17 + 238.1103 1807099.8 32 + 250.0711 4555747.5 82 + 251.0787 2592744 46 + 257.0885 1005181.9 18 + 259.0679 11376053 205 + 263.0797 2450563.2 44 + 278.0659 2763661.2 49 + 279.0738 55407252 999 + 287.0993 3702215.5 66 + 289.0583 2491080 44 + 291.0732 1015142.9 18 + 291.1105 5909003 106 + 301.1336 1467031.5 26 + 306.0976 1062720.1 19 + 307.1051 43412604 782 + 308.1073 2766394 49 + 322.0844 1213059.1 21 + 332.0885 2007049.5 36 + 337.0937 1284874.6 23 + 339.1109 1147865.8 20 + 365.0899 4949855.5 89 + 366.0971 14119177 254 + 379.1034 2710226.8 48 + 394.0922 1914117 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010405.txt b/Eawag/MSBNK-Eawag-EQ10010405.txt new file mode 100644 index 00000000000..6a642cd8715 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010405.txt @@ -0,0 +1,142 @@ +ACCESSION: MSBNK-Eawag-EQ10010405 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-500 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.280 min +MS$FOCUSED_ION: BASE_PEAK 469.1366 +MS$FOCUSED_ION: PRECURSOR_M/Z 469.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0pdi-1391000000-7f987833e352f67790fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.44 + 77.0386 C6H5+ 1 77.0386 -0.31 + 89.0386 C7H5+ 1 89.0386 0.53 + 91.0542 C7H7+ 1 91.0542 -0.75 + 92.0494 C6H6N+ 1 92.0495 -1.18 + 93.0569 C6H7N+ 1 93.0573 -4.18 + 95.0492 C6H7O+ 1 95.0491 0.26 + 105.0335 C7H5O+ 1 105.0335 0.01 + 115.0546 C9H7+ 1 115.0542 3.36 + 117.0334 C8H5O+ 1 117.0335 -1.16 + 133.0281 C8H5O2+ 1 133.0284 -2.46 + 135.0439 C8H7O2+ 1 135.0441 -0.94 + 140.0303 C7H4F2N+ 1 140.0306 -2.17 + 145.0283 C9H5O2+ 1 145.0284 -0.67 + 160.0369 C7H5F3N+ 1 160.0369 0.4 + 165.0705 C13H9+ 2 165.0699 3.82 + 167.073 C12H9N+ 1 167.073 0.17 + 168.0807 C12H10N+ 1 168.0808 -0.17 + 174.0161 C7H3F3NO+ 1 174.0161 -0.26 + 181.0765 C12H9N2+ 2 181.076 2.9 + 182.0841 C12H10N2+ 1 182.0838 1.13 + 187.0474 C8H6F3N2+ 1 187.0478 -1.98 + 193.0761 C13H9N2+ 1 193.076 0.59 + 201.027 C8H4F3N2O+ 1 201.027 -0.08 + 202.0341 C8H5F3N2O+ 2 202.0348 -3.69 + 203.0431 C8H6F3N2O+ 1 203.0427 1.97 + 210.0789 C13H10N2O+ 2 210.0788 0.51 + 216.062 C10H9F3NO+ 2 216.0631 -4.86 + 223.0861 C14H11N2O+ 1 223.0866 -1.97 + 234.0529 C13H7F3N+ 1 234.0525 1.61 + 236.0684 C13H9F3N+ 1 236.0682 1.17 + 238.1105 C15H14N2O+ 2 238.1101 1.92 + 249.0632 C13H8F3N2+ 1 249.0634 -0.86 + 250.0712 C13H9F3N2+ 1 250.0712 -0.11 + 251.0796 C13H10F3N2+ 1 251.0791 2.03 + 254.0954 C19H12N+ 2 254.0964 -4 + 259.068 C14H9F2N2O+ 2 259.0677 0.89 + 263.0796 C14H10F3N2+ 1 263.0791 2.19 + 278.0662 C14H9F3N2O+ 2 278.0661 0.12 + 279.0739 C14H10F3N2O+ 2 279.074 -0.14 + 289.0587 C15H8F3N2O+ 1 289.0583 1.14 + 291.111 C16H14F3N2+ 1 291.1104 2.28 + 302.0662 C16H9F3N2O+ 2 302.0661 0.07 + 307.1055 C16H14F3N2O+ 2 307.1053 0.58 + 331.1045 C18H14F3N2O+ 2 331.1053 -2.26 + 332.0877 C21H12F2NO+ 3 332.0881 -1.21 + 337.0944 C20H12F3N2+ 1 337.0947 -0.82 + 339.1102 C20H14F3N2+ 1 339.1104 -0.34 + 365.0892 C21H12F3N2O+ 2 365.0896 -1.12 + 366.0982 C21H13F3N2O+ 2 366.0974 2.1 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 65.0386 1135035.6 34 + 77.0386 3347650.8 100 + 89.0386 8840981 265 + 91.0542 749858.6 22 + 92.0494 3194838.8 96 + 93.0569 434156.9 13 + 95.0492 2538151.5 76 + 105.0335 14442938 434 + 115.0546 608117.8 18 + 117.0334 6537654 196 + 133.0281 1208568.4 36 + 135.0439 1263279.5 37 + 140.0303 738173.6 22 + 145.0283 1767436.9 53 + 160.0369 894084.7 26 + 165.0705 1053144.1 31 + 167.073 1274040.6 38 + 168.0807 742373.2 22 + 174.0161 2590709.2 77 + 181.0765 1193050.6 35 + 182.0841 2595257.5 78 + 187.0474 1809377 54 + 193.0761 967580.3 29 + 201.027 11075927 332 + 202.0341 830805.1 24 + 203.0431 695879.4 20 + 210.0789 13465558 404 + 216.062 1058272.4 31 + 223.0861 1321927 39 + 234.0529 1267182.9 38 + 236.0684 1165881.9 35 + 238.1105 1058925.5 31 + 249.0632 1802284.1 54 + 250.0712 13644169 410 + 251.0796 2669181.8 80 + 254.0954 545638.5 16 + 259.068 14468829 434 + 263.0796 4830319 145 + 278.0662 3223302.2 96 + 279.0739 33234470 999 + 289.0587 7467820.5 224 + 291.111 1954575.6 58 + 302.0662 672550 20 + 307.1055 5405823 162 + 331.1045 828983.9 24 + 332.0877 1075679.1 32 + 337.0944 3297655.5 99 + 339.1102 834323.8 25 + 365.0892 4634441.5 139 + 366.0982 3363872.8 101 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010406.txt b/Eawag/MSBNK-Eawag-EQ10010406.txt new file mode 100644 index 00000000000..6fdb7948da5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010406.txt @@ -0,0 +1,142 @@ +ACCESSION: MSBNK-Eawag-EQ10010406 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-500 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.280 min +MS$FOCUSED_ION: BASE_PEAK 469.1366 +MS$FOCUSED_ION: PRECURSOR_M/Z 469.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0zi0-4790000000-15eca24027215133a2b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.18 + 53.0387 C4H5+ 1 53.0386 1.69 + 63.023 C5H3+ 1 63.0229 1.16 + 65.0386 C5H5+ 1 65.0386 0.56 + 66.0464 C5H6+ 1 66.0464 0.38 + 77.0385 C6H5+ 1 77.0386 -0.51 + 89.0385 C7H5+ 1 89.0386 -0.42 + 91.0543 C7H7+ 1 91.0542 0.59 + 92.0495 C6H6N+ 1 92.0495 -0.1 + 93.0574 C6H7N+ 1 93.0573 0.9 + 95.0491 C6H7O+ 1 95.0491 -0.23 + 105.0335 C7H5O+ 1 105.0335 0.52 + 105.0446 C6H5N2+ 1 105.0447 -1.25 + 116.0257 C8H4O+ 1 116.0257 -0.13 + 117.0333 C8H5O+ 1 117.0335 -1.49 + 133.0278 C8H5O2+ 1 133.0284 -4.52 + 135.0438 C8H7O2+ 1 135.0441 -2.18 + 140.0307 C7H4F2N+ 1 140.0306 0.33 + 146.0214 C6H3F3N+ 1 146.0212 1.17 + 152.0624 C12H8+ 1 152.0621 2.16 + 160.037 C7H5F3N+ 1 160.0369 0.59 + 165.0701 C13H9+ 1 165.0699 1.42 + 167.0732 C12H9N+ 1 167.073 1.27 + 168.0805 C12H10N+ 1 168.0808 -1.54 + 173.0324 C7H4F3N2+ 1 173.0321 1.72 + 174.0163 C7H3F3NO+ 1 174.0161 0.88 + 181.076 C12H9N2+ 1 181.076 -0.39 + 182.0841 C12H10N2+ 2 182.0838 1.39 + 184.0558 C12H7FN+ 1 184.0557 0.25 + 187.0478 C8H6F3N2+ 1 187.0478 0.22 + 192.068 C13H8N2+ 1 192.0682 -1.17 + 193.0762 C13H9N2+ 1 193.076 0.91 + 201.0272 C8H4F3N2O+ 1 201.027 0.98 + 202.0349 C8H5F3N2O+ 1 202.0348 0.38 + 203.0431 C8H6F3N2O+ 1 203.0427 1.9 + 210.0788 C13H10N2O+ 1 210.0788 0.15 + 216.0626 C10H9F3NO+ 2 216.0631 -2.17 + 223.0872 C14H11N2O+ 2 223.0866 2.54 + 234.0524 C13H7F3N+ 1 234.0525 -0.28 + 236.0677 C13H9F3N+ 1 236.0682 -2.12 + 249.0633 C13H8F3N2+ 1 249.0634 -0.49 + 250.0713 C13H9F3N2+ 1 250.0712 0.44 + 254.0966 C19H12N+ 2 254.0964 0.5 + 259.0679 C14H9F2N2O+ 2 259.0677 0.65 + 263.0799 C14H10F3N2+ 1 263.0791 3.12 + 278.0663 C14H9F3N2O+ 2 278.0661 0.56 + 279.0739 C14H10F3N2O+ 2 279.074 -0.14 + 289.0585 C15H8F3N2O+ 2 289.0583 0.72 + 337.0953 C20H12F3N2+ 1 337.0947 1.71 + 365.0892 C21H12F3N2O+ 2 365.0896 -1.29 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 51.023 1095282 70 + 53.0387 1770476.4 113 + 63.023 1404864.1 90 + 65.0386 2742984.5 176 + 66.0464 625490.3 40 + 77.0385 8685499 558 + 89.0385 12156688 781 + 91.0543 707489.2 45 + 92.0495 4152505.2 266 + 93.0574 1557813.2 100 + 95.0491 5769930 370 + 105.0335 15114291 971 + 105.0446 2425519.5 155 + 116.0257 1093192.4 70 + 117.0333 4456353 286 + 133.0278 1459465 93 + 135.0438 586990.7 37 + 140.0307 1768533.4 113 + 146.0214 934136.2 60 + 152.0624 747165.4 48 + 160.037 1582679 101 + 165.0701 1531362.4 98 + 167.0732 3083235.8 198 + 168.0805 1579244.5 101 + 173.0324 850272.1 54 + 174.0163 9699475 623 + 181.076 4942400.5 317 + 182.0841 4172869 268 + 184.0558 717659.9 46 + 187.0478 2059695.1 132 + 192.068 1258804 80 + 193.0762 867172.4 55 + 201.0272 9825585 631 + 202.0349 1056845.8 67 + 203.0431 934332.4 60 + 210.0788 10506282 675 + 216.0626 1649926.1 106 + 223.0872 1209461.9 77 + 234.0524 1386636.1 89 + 236.0677 1476578.5 94 + 249.0633 6322623.5 406 + 250.0713 15548652 999 + 254.0966 708258.6 45 + 259.0679 8195411 526 + 263.0799 3441991.8 221 + 278.0663 1147483.8 73 + 279.0739 7042725.5 452 + 289.0585 5161213 331 + 337.0953 3236089.5 207 + 365.0892 2203310.2 141 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010407.txt b/Eawag/MSBNK-Eawag-EQ10010407.txt new file mode 100644 index 00000000000..3de921f5b14 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010407.txt @@ -0,0 +1,136 @@ +ACCESSION: MSBNK-Eawag-EQ10010407 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-500 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.280 min +MS$FOCUSED_ION: BASE_PEAK 469.1366 +MS$FOCUSED_ION: PRECURSOR_M/Z 469.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002b-8920000000-9bf922ae15ed50c6fec5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0153 C4H2+ 1 50.0151 4.11 + 51.0229 C4H3+ 1 51.0229 -0.99 + 53.0386 C4H5+ 1 53.0386 -0.32 + 63.0228 C5H3+ 1 63.0229 -1.5 + 65.0386 C5H5+ 1 65.0386 0.09 + 66.0464 C5H6+ 1 66.0464 -0.08 + 77.0386 C6H5+ 1 77.0386 -0.31 + 89.0386 C7H5+ 1 89.0386 -0.16 + 91.054 C7H7+ 1 91.0542 -2.17 + 92.0495 C6H6N+ 1 92.0495 -0.1 + 93.0572 C6H7N+ 1 93.0573 -0.74 + 95.0491 C6H7O+ 1 95.0491 -0.47 + 101.0199 C5H3F2+ 1 101.0197 1.81 + 104.0131 C6H2NO+ 1 104.0131 0.54 + 105.0336 C7H5O+ 1 105.0335 0.74 + 105.0447 C6H5N2+ 1 105.0447 -0.02 + 115.0539 C9H7+ 1 115.0542 -2.54 + 117.0333 C8H5O+ 1 117.0335 -1.62 + 119.0104 C5H2F3+ 1 119.0103 1.17 + 124.0194 C6H3FNO+ 1 124.0193 1.04 + 126.0146 C6H2F2N+ 1 126.015 -2.67 + 133.0265 C6H4F3+ 1 133.026 3.99 + 140.0307 C7H4F2N+ 1 140.0306 0.66 + 141.0255 C6H3F2N2+ 1 141.0259 -2.45 + 145.0257 C7H4F3+ 1 145.026 -1.7 + 146.0212 C6H3F3N+ 1 146.0212 0.23 + 148.0307 C12H4+ 1 148.0308 -0.63 + 152.0623 C12H8+ 1 152.0621 1.36 + 154.0652 C11H8N+ 1 154.0651 0.69 + 160.0368 C7H5F3N+ 1 160.0369 -0.08 + 165.0696 C13H9+ 1 165.0699 -1.91 + 166.0652 C12H8N+ 1 166.0651 0.43 + 167.0421 C8H5F2N2+ 2 167.0415 3.29 + 167.0731 C12H9N+ 1 167.073 1.09 + 168.0807 C12H10N+ 1 168.0808 -0.54 + 173.0325 C7H4F3N2+ 1 173.0321 2.51 + 174.0162 C7H3F3NO+ 1 174.0161 0.62 + 180.0676 C12H8N2+ 1 180.0682 -3.46 + 181.076 C12H9N2+ 1 181.076 -0.22 + 182.0836 C12H10N2+ 1 182.0838 -1.55 + 184.0558 C12H7FN+ 1 184.0557 0.25 + 192.0684 C13H8N2+ 1 192.0682 0.89 + 210.0795 C13H10N2O+ 2 210.0788 3.63 + 216.0625 C10H9F3NO+ 2 216.0631 -2.74 + 229.0578 C13H7F2N2+ 2 229.0572 2.63 + 249.0635 C13H8F3N2+ 1 249.0634 0.43 + 250.0708 C13H9F3N2+ 1 250.0712 -1.75 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 50.0153 1039613.8 61 + 51.0229 5228035.5 311 + 53.0386 2705304.8 160 + 63.0228 4639215.5 275 + 65.0386 6471113 384 + 66.0464 2393981.8 142 + 77.0386 16792488 999 + 89.0386 12256100 729 + 91.054 711581.1 42 + 92.0495 2169587.8 129 + 93.0572 3536827.5 210 + 95.0491 10214462 607 + 101.0199 555697.1 33 + 104.0131 1214288 72 + 105.0336 4421792 263 + 105.0447 6528299.5 388 + 115.0539 549664.5 32 + 117.0333 570130 33 + 119.0104 1531894.9 91 + 124.0194 992878.1 59 + 126.0146 2074148.5 123 + 133.0265 1321456.1 78 + 140.0307 2140196 127 + 141.0255 600075.2 35 + 145.0257 369897.2 22 + 146.0212 6708573.5 399 + 148.0307 497214.2 29 + 152.0623 763044.7 45 + 154.0652 1305510.1 77 + 160.0368 1213843.6 72 + 165.0696 840687.2 50 + 166.0652 1667614.8 99 + 167.0421 1160358.9 69 + 167.0731 5585572.5 332 + 168.0807 1846669.2 109 + 173.0325 786907.5 46 + 174.0162 6938730.5 412 + 180.0676 1158292.1 68 + 181.076 12785383 760 + 182.0836 2526099 150 + 184.0558 1642870 97 + 192.0684 1643422.2 97 + 210.0795 1031450.3 61 + 216.0625 1633476.9 97 + 229.0578 470337.1 27 + 249.0635 13461208 800 + 250.0708 4915693.5 292 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010408.txt b/Eawag/MSBNK-Eawag-EQ10010408.txt new file mode 100644 index 00000000000..6aff8bd3aae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010408.txt @@ -0,0 +1,132 @@ +ACCESSION: MSBNK-Eawag-EQ10010408 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-500 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.280 min +MS$FOCUSED_ION: BASE_PEAK 469.1366 +MS$FOCUSED_ION: PRECURSOR_M/Z 469.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ftb-9500000000-60ea08d24cd58fb5d4cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.23 + 51.0041 CHF2+ 1 51.0041 1.31 + 51.0229 C4H3+ 1 51.0229 -0.39 + 53.0386 C4H5+ 1 53.0386 1.19 + 62.015 C5H2+ 1 62.0151 -1.78 + 63.0229 C5H3+ 1 63.0229 -0.47 + 65.0386 C5H5+ 1 65.0386 -0.03 + 66.0465 C5H6+ 1 66.0464 0.84 + 68.9948 CF3+ 1 68.9947 1.71 + 75.0042 C3HF2+ 1 75.0041 1.39 + 75.023 C6H3+ 1 75.0229 1.61 + 76.0182 C5H2N+ 1 76.0182 0.47 + 77.0385 C6H5+ 1 77.0386 -0.7 + 78.0339 C5H4N+ 1 78.0338 0.46 + 83.0294 C5H4F+ 1 83.0292 2.7 + 89.0386 C7H5+ 1 89.0386 0.61 + 91.0541 C7H7+ 1 91.0542 -1.5 + 92.0495 C6H6N+ 1 92.0495 0.15 + 93.0573 C6H7N+ 1 93.0573 -0.25 + 95.0492 C6H7O+ 1 95.0491 0.5 + 100.0184 C7H2N+ 1 100.0182 2.39 + 101.0198 C5H3F2+ 1 101.0197 0.38 + 104.0134 C6H2NO+ 1 104.0131 2.59 + 105.0447 C6H5N2+ 1 105.0447 -0.02 + 115.054 C9H7+ 1 115.0542 -1.61 + 119.0104 C5H2F3+ 1 119.0103 0.46 + 124.0193 C6H3FNO+ 1 124.0193 -0.19 + 126.015 C6H2F2N+ 1 126.015 0.42 + 128.0494 C9H6N+ 1 128.0495 -0.45 + 139.0539 C11H7+ 1 139.0542 -2.21 + 140.0305 C7H4F2N+ 1 140.0306 -0.76 + 140.0497 C10H6N+ 1 140.0495 1.43 + 141.0259 C6H3F2N2+ 1 141.0259 0.36 + 146.0218 C6H3F3N+ 1 146.0212 4.1 + 152.0623 C12H8+ 1 152.0621 1.36 + 154.0658 C11H8N+ 2 154.0651 4.65 + 164.049 C12H6N+ 1 164.0495 -2.85 + 166.0653 C12H8N+ 1 166.0651 0.89 + 167.0729 C12H9N+ 1 167.073 -0.1 + 174.0161 C7H3F3NO+ 1 174.0161 -0.08 + 179.0603 C12H7N2+ 1 179.0604 -0.59 + 181.0759 C12H9N2+ 1 181.076 -0.73 + 184.0564 C12H7FN+ 2 184.0557 3.9 + 229.057 C13H7F2N2+ 1 229.0572 -0.7 + 249.0628 C13H8F3N2+ 1 249.0634 -2.26 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 50.015 2016499.4 137 + 51.0041 756206.1 51 + 51.0229 11712103 800 + 53.0386 2755592.8 188 + 62.015 728092.5 49 + 63.0229 7414942.5 507 + 65.0386 6357888.5 434 + 66.0465 3349990.5 229 + 68.9948 1111331.5 75 + 75.0042 3357340.8 229 + 75.023 480664.7 32 + 76.0182 812282.1 55 + 77.0385 14608868 999 + 78.0339 704594.2 48 + 83.0294 848155.1 57 + 89.0386 6780416 463 + 91.0541 419855.7 28 + 92.0495 904733.8 61 + 93.0573 2535811 173 + 95.0492 9869141 674 + 100.0184 1224972.2 83 + 101.0198 1266570.8 86 + 104.0134 1112571.1 76 + 105.0447 6187661.5 423 + 115.054 823765.9 56 + 119.0104 2269092.8 155 + 124.0193 1098326.1 75 + 126.015 3053999.5 208 + 128.0494 530842.4 36 + 139.0539 1481413.9 101 + 140.0305 931623.7 63 + 140.0497 995175.1 68 + 141.0259 1069900.2 73 + 146.0218 3021691.2 206 + 152.0623 608066.1 41 + 154.0658 1786665.8 122 + 164.049 1197884.4 81 + 166.0653 1540163.8 105 + 167.0729 3432604.5 234 + 174.0161 947179.3 64 + 179.0603 2404590 164 + 181.0759 7303569 499 + 184.0564 786759.3 53 + 229.057 1660220 113 + 249.0628 5678026.5 388 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010409.txt b/Eawag/MSBNK-Eawag-EQ10010409.txt new file mode 100644 index 00000000000..5daded02390 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010409.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-Eawag-EQ10010409 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-500 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.280 min +MS$FOCUSED_ION: BASE_PEAK 469.1366 +MS$FOCUSED_ION: PRECURSOR_M/Z 469.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0h00-9300000000-fce4300b4903898afe0b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.17 + 51.0041 CHF2+ 1 51.0041 0.18 + 51.0229 C4H3+ 1 51.0229 -0.1 + 53.0385 C4H5+ 1 53.0386 -1.69 + 62.0152 C5H2+ 1 62.0151 1.85 + 63.0229 C5H3+ 1 63.0229 0.01 + 65.0386 C5H5+ 1 65.0386 0.32 + 66.0465 C5H6+ 1 66.0464 2.23 + 68.9946 CF3+ 1 68.9947 -0.83 + 75.0041 C3HF2+ 1 75.0041 0.58 + 75.0229 C6H3+ 1 75.0229 0.18 + 76.0181 C5H2N+ 1 76.0182 -0.63 + 77.0386 C6H5+ 1 77.0386 -0.11 + 78.0339 C5H4N+ 1 78.0338 0.56 + 83.029 C5H4F+ 1 83.0292 -2.26 + 89.0386 C7H5+ 1 89.0386 -0.16 + 91.0418 C6H5N+ 1 91.0417 1.63 + 91.0542 C7H7+ 1 91.0542 -0.83 + 92.0495 C6H6N+ 1 92.0495 0.06 + 93.0572 C6H7N+ 1 93.0573 -1.07 + 95.0492 C6H7O+ 1 95.0491 0.1 + 100.0183 C7H2N+ 1 100.0182 1.09 + 101.0198 C5H3F2+ 1 101.0197 0.61 + 104.0127 C6H2NO+ 1 104.0131 -3.5 + 105.0445 C6H5N2+ 1 105.0447 -2.12 + 114.0346 C5H5FNO+ 1 114.035 -3 + 115.0545 C9H7+ 1 115.0542 2.44 + 119.0104 C5H2F3+ 1 119.0103 0.4 + 126.0148 C6H2F2N+ 1 126.015 -1.76 + 127.0544 C10H7+ 1 127.0542 1.55 + 128.0497 C9H6N+ 1 128.0495 2.05 + 139.0543 C11H7+ 1 139.0542 0.42 + 140.0498 C10H6N+ 1 140.0495 2.19 + 145.0258 C7H4F3+ 1 145.026 -1.17 + 154.0649 C11H8N+ 1 154.0651 -1.69 + 163.0543 C13H7+ 1 163.0542 0.38 + 164.0498 C12H6N+ 2 164.0495 2.27 + 166.0656 C12H8N+ 2 166.0651 2.82 + 179.0598 C12H7N2+ 1 179.0604 -3.32 + 180.0678 C12H8N2+ 1 180.0682 -2.02 + 181.0765 C12H9N2+ 2 181.076 2.9 + 249.0638 C13H8F3N2+ 1 249.0634 1.41 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 50.0151 5215934 423 + 51.0041 871863.9 70 + 51.0229 12313941 999 + 53.0385 2150703.2 174 + 62.0152 1392675.9 112 + 63.0229 10347934 839 + 65.0386 5467151.5 443 + 66.0465 2542841.5 206 + 68.9946 1654519.6 134 + 75.0041 6759764 548 + 75.0229 1536153.4 124 + 76.0181 1917199.4 155 + 77.0386 8455164 685 + 78.0339 1529188.5 124 + 83.029 715445.5 58 + 89.0386 3934563.2 319 + 91.0418 484049.9 39 + 91.0542 459266.5 37 + 92.0495 530222.8 43 + 93.0572 1016134.7 82 + 95.0492 6415065 520 + 100.0183 1216160.5 98 + 101.0198 925502.1 75 + 104.0127 562933.2 45 + 105.0445 3440067.5 279 + 114.0346 512056.6 41 + 115.0545 1050160.8 85 + 119.0104 1877001.1 152 + 126.0148 993445.8 80 + 127.0544 495483.6 40 + 128.0497 511938.3 41 + 139.0543 2355650 191 + 140.0498 2430622.8 197 + 145.0258 1398158.8 113 + 154.0649 1103704.2 89 + 163.0543 718277.2 58 + 164.0498 1195761.6 97 + 166.0656 1126447.8 91 + 179.0598 3007672.8 244 + 180.0678 1373458.1 111 + 181.0765 1570191.8 127 + 249.0638 470993.1 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010451.txt b/Eawag/MSBNK-Eawag-EQ10010451.txt new file mode 100644 index 00000000000..89a258efc4c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010451.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10010451 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-498 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.334 min +MS$FOCUSED_ION: BASE_PEAK 467.1223 +MS$FOCUSED_ION: PRECURSOR_M/Z 467.1224 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0009100000-6eab4e1ed88695b369c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 161.0244 C9H5O3- 1 161.0244 -0.04 + 348.0853 C18H13F3NO3- 2 348.0853 0 + 349.0881 C21H14FO4- 2 349.0882 -0.06 + 396.0852 C22H13F3NO3- 2 396.0853 -0.19 + 397.0881 C25H14FO4- 1 397.0882 -0.16 + 423.1329 C24H18F3N2O2- 1 423.1326 0.7 + 467.1225 C25H18F3N2O4- 1 467.1224 0.25 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 161.0244 6943099.5 87 + 348.0853 79253544 999 + 349.0881 1739154.5 21 + 396.0852 59290124 747 + 397.0881 1774676.1 22 + 423.1329 860916.1 10 + 467.1225 23131784 291 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010452.txt b/Eawag/MSBNK-Eawag-EQ10010452.txt new file mode 100644 index 00000000000..1e949b8af7b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010452.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10010452 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-498 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.334 min +MS$FOCUSED_ION: BASE_PEAK 467.1223 +MS$FOCUSED_ION: PRECURSOR_M/Z 467.1224 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0109000000-e7909a4458f49a6be221 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0344 C8H5O- 1 117.0346 -1.54 + 144.0819 C10H10N- 1 144.0819 0.37 + 161.0244 C9H5O3- 1 161.0244 -0.13 + 228.064 C11H9F3NO- 2 228.0642 -0.66 + 262.0846 C15H11F3N- 1 262.0849 -1.13 + 276.0645 C15H9F3NO- 1 276.0642 1.31 + 305.091 C16H12F3N2O- 2 305.0907 1 + 320.0537 C16H9F3NO3- 2 320.054 -1.07 + 332.0899 C18H13F3NO2- 2 332.0904 -1.39 + 348.0853 C18H13F3NO3- 2 348.0853 -0.09 + 349.089 C21H14FO4- 1 349.0882 2.48 + 396.0852 C22H13F3NO3- 2 396.0853 -0.27 + 397.0887 C25H14FO4- 1 397.0882 1.38 + 405.1201 C24H16F3N2O- 3 405.122 -4.86 + 423.1327 C24H18F3N2O2- 1 423.1326 0.2 + 467.123 C25H18F3N2O4- 1 467.1224 1.16 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 117.0344 386697.2 6 + 144.0819 919670.6 15 + 161.0244 19282238 321 + 228.064 463878.7 7 + 262.0846 258999 4 + 276.0645 596389.8 9 + 305.091 2007192.5 33 + 320.0537 486573.1 8 + 332.0899 1347576.9 22 + 348.0853 58342272 972 + 349.089 2851269.5 47 + 396.0852 59957456 999 + 397.0887 3009859.2 50 + 405.1201 990782.1 16 + 423.1327 2044210.1 34 + 467.123 2785550.2 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010453.txt b/Eawag/MSBNK-Eawag-EQ10010453.txt new file mode 100644 index 00000000000..86d29a24633 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010453.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10010453 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-498 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.334 min +MS$FOCUSED_ION: BASE_PEAK 467.1223 +MS$FOCUSED_ION: PRECURSOR_M/Z 467.1224 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0339000000-5b391808c2ab49ff5704 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0346 C8H5O- 1 117.0346 0.48 + 144.0818 C10H10N- 1 144.0819 -0.48 + 161.0244 C9H5O3- 1 161.0244 -0.22 + 228.0641 C11H9F3NO- 2 228.0642 -0.53 + 234.0542 C13H7F3N- 1 234.0536 2.61 + 262.0839 C15H11F3N- 1 262.0849 -3.7 + 264.0817 C20H10N- 2 264.0819 -0.61 + 275.0559 C15H8F3NO- 2 275.0563 -1.63 + 276.0642 C15H9F3NO- 2 276.0642 0.1 + 279.1119 C15H14F3N2- 1 279.1115 1.48 + 284.0877 C20H11FN- 2 284.0881 -1.39 + 288.0638 C16H9F3NO- 2 288.0642 -1.35 + 292.0768 C21H10NO- 2 292.0768 0.11 + 304.0953 C17H13F3NO- 2 304.0955 -0.67 + 305.0918 C16H12F3N2O- 2 305.0907 3.4 + 312.0829 C21H11FNO- 3 312.083 -0.22 + 320.054 C16H9F3NO3- 2 320.054 -0.12 + 348.0854 C18H13F3NO3- 2 348.0853 0.26 + 349.0892 C21H14FO4- 2 349.0882 3 + 352.0954 C21H13F3NO- 2 352.0955 -0.1 + 396.0853 C22H13F3NO3- 2 396.0853 -0.03 + 397.0882 C25H14FO4- 1 397.0882 0.22 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 117.0346 5475775.5 204 + 144.0818 1248791.9 46 + 161.0244 24269384 907 + 228.0641 1972428.9 73 + 234.0542 578556.1 21 + 262.0839 296245.3 11 + 264.0817 476281.4 17 + 275.0559 6953505.5 259 + 276.0642 10698394 400 + 279.1119 1850928.9 69 + 284.0877 884407.4 33 + 288.0638 374714.9 14 + 292.0768 3568499.5 133 + 304.0953 6377303 238 + 305.0918 996958.9 37 + 312.0829 2284914.2 85 + 320.054 4822386.5 180 + 348.0854 25327670 946 + 349.0892 680279.8 25 + 352.0954 10011650 374 + 396.0853 26719136 999 + 397.0882 1006484.2 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010454.txt b/Eawag/MSBNK-Eawag-EQ10010454.txt new file mode 100644 index 00000000000..c66024e81e4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010454.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10010454 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-498 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.334 min +MS$FOCUSED_ION: BASE_PEAK 467.1223 +MS$FOCUSED_ION: PRECURSOR_M/Z 467.1224 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01t9-0492000000-1fc112eb24e9dc775c7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0509 C8H6N- 1 116.0506 2.73 + 117.0346 C8H5O- 1 117.0346 -0.04 + 118.0382 C3H6N2O3- 1 118.0384 -1.7 + 161.0243 C9H5O3- 1 161.0244 -0.51 + 200.0327 C9H5F3NO- 2 200.0329 -0.93 + 228.0638 C11H9F3NO- 2 228.0642 -1.67 + 236.0519 C15H7FNO- 2 236.0517 0.57 + 255.0503 C15H7F2NO- 2 255.0501 0.57 + 256.0571 C18H7FN- 2 256.0568 1.22 + 264.0818 C20H10N- 2 264.0819 -0.15 + 275.0563 C15H8F3NO- 2 275.0563 -0.3 + 276.0641 C15H9F3NO- 2 276.0642 -0.23 + 277.0637 C13H10FN2O4- 1 277.063 2.54 + 279.1121 C15H14F3N2- 1 279.1115 2.36 + 284.0878 C20H11FN- 2 284.0881 -1.07 + 288.0635 C19H8F2N- 2 288.063 1.67 + 292.0769 C21H10NO- 2 292.0768 0.43 + 304.0949 C17H13F3NO- 2 304.0955 -1.77 + 312.0829 C21H11FNO- 3 312.083 -0.42 + 320.0534 C16H9F3NO3- 2 320.054 -1.74 + 332.0901 C18H13F3NO2- 2 332.0904 -0.75 + 348.0853 C18H13F3NO3- 2 348.0853 0.09 + 350.0989 C24H13FNO- 2 350.0987 0.8 + 352.0949 C21H13F3NO- 2 352.0955 -1.57 + 396.0848 C22H13F3NO3- 2 396.0853 -1.27 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 116.0509 247065.6 15 + 117.0346 13647765 841 + 118.0382 227276.5 14 + 161.0243 12436339 766 + 200.0327 367579.7 22 + 228.0638 1459179.4 89 + 236.0519 788535.3 48 + 255.0503 1293886.8 79 + 256.0571 3934194 242 + 264.0818 3039458.2 187 + 275.0563 14275276 880 + 276.0641 16199047 999 + 277.0637 927840.2 57 + 279.1121 2108065.5 130 + 284.0878 1850574.1 114 + 288.0635 1649870.9 101 + 292.0769 5434747.5 335 + 304.0949 2735178 168 + 312.0829 2212505 136 + 320.0534 2346154.2 144 + 332.0901 1936596.5 119 + 348.0853 1706799.1 105 + 350.0989 376357.4 23 + 352.0949 2826974.2 174 + 396.0848 1278111.4 78 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010455.txt b/Eawag/MSBNK-Eawag-EQ10010455.txt new file mode 100644 index 00000000000..a9d996402e1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010455.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10010455 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-498 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.334 min +MS$FOCUSED_ION: BASE_PEAK 467.1223 +MS$FOCUSED_ION: PRECURSOR_M/Z 467.1224 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-07xr-0490000000-65167c2a1cd7801fa531 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0432 C8H5N- 1 115.0427 3.69 + 117.0346 C8H5O- 1 117.0346 -0.24 + 118.0382 C3H6N2O3- 1 118.0384 -1.25 + 161.0244 C9H5O3- 1 161.0244 -0.04 + 187.0426 C14H5N- 1 187.0427 -0.71 + 200.0336 C9H5F3NO- 1 200.0329 3.72 + 226.0467 C14H6F2N- 2 226.0474 -2.79 + 228.0648 C11H9F3NO- 1 228.0642 2.82 + 235.0443 C15H6FNO- 2 235.0439 1.93 + 236.0516 C15H7FNO- 2 236.0517 -0.4 + 249.0651 C13H8F3N2- 1 249.0645 2.56 + 254.0413 C15H6F2NO- 2 254.0423 -3.77 + 255.0502 C15H7F2NO- 3 255.0501 0.51 + 256.0573 C18H7FN- 2 256.0568 1.82 + 264.0815 C20H10N- 2 264.0819 -1.42 + 274.0476 C18H6F2N- 2 274.0474 0.79 + 275.056 C15H8F3NO- 2 275.0563 -1.41 + 276.0639 C15H9F3NO- 2 276.0642 -0.9 + 277.0641 C13H10FN2O4- 1 277.063 3.86 + 279.1106 C15H14F3N2- 1 279.1115 -3 + 284.0873 C20H11FN- 2 284.0881 -2.68 + 288.0629 C19H8F2N- 3 288.063 -0.35 + 292.0768 C21H10NO- 2 292.0768 0.11 + 304.0943 C17H13F3NO- 3 304.0955 -3.88 + 331.0831 C18H12F3NO2- 1 331.0826 1.68 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 115.0432 302527.6 20 + 117.0346 15106885 999 + 118.0382 234089.6 15 + 161.0244 3783102.8 250 + 187.0426 727974.9 48 + 200.0336 866769.4 57 + 226.0467 1143588.5 75 + 228.0648 752641.4 49 + 235.0443 425158.9 28 + 236.0516 2041392.6 134 + 249.0651 722309.9 47 + 254.0413 440666.9 29 + 255.0502 2126958 140 + 256.0573 6387432.5 422 + 264.0815 4010071.2 265 + 274.0476 1470060 97 + 275.056 6298697.5 416 + 276.0639 5688346.5 376 + 277.0641 296224.7 19 + 279.1106 857169.8 56 + 284.0873 865410.7 57 + 288.0629 1770095.4 117 + 292.0768 2167381 143 + 304.0943 301791.9 19 + 331.0831 361391.2 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010456.txt b/Eawag/MSBNK-Eawag-EQ10010456.txt new file mode 100644 index 00000000000..5fee619747f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010456.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10010456 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-498 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.334 min +MS$FOCUSED_ION: BASE_PEAK 467.1223 +MS$FOCUSED_ION: PRECURSOR_M/Z 467.1224 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0890000000-3ecaf08bbf10b31a1019 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0345 C8H5O- 1 117.0346 -0.5 + 161.0244 C9H5O3- 1 161.0244 -0.13 + 187.0431 C14H5N- 2 187.0427 1.9 + 188.0507 C14H6N- 1 188.0506 0.68 + 200.033 C9H5F3NO- 1 200.0329 0.44 + 208.0567 C14H7FN- 1 208.0568 -0.69 + 215.0375 C15H5NO- 1 215.0377 -0.73 + 226.0474 C14H6F2N- 1 226.0474 -0.02 + 234.0354 C18H4N- 2 234.0349 1.93 + 235.0441 C15H6FNO- 2 235.0439 1.09 + 236.0519 C15H7FNO- 2 236.0517 0.7 + 249.0642 C13H8F3N2- 1 249.0645 -1.24 + 255.0504 C15H7F2NO- 2 255.0501 1.28 + 256.057 C18H7FN- 2 256.0568 0.75 + 260.0702 C15H9F3N- 1 260.0693 3.65 + 264.0811 C20H10N- 2 264.0819 -2.92 + 275.0558 C15H8F3NO- 2 275.0563 -1.86 + 276.0645 C15H9F3NO- 1 276.0642 1.09 + 288.0644 C16H9F3NO- 2 288.0642 0.77 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 117.0345 10516366 999 + 161.0244 908991.2 86 + 187.0431 1795990.9 170 + 188.0507 644759.4 61 + 200.033 782659.8 74 + 208.0567 252056.3 23 + 215.0375 415554.5 39 + 226.0474 1490257.9 141 + 234.0354 828044.8 78 + 235.0441 284069.5 26 + 236.0519 1631743.6 155 + 249.0642 1126079.1 106 + 255.0504 802575.4 76 + 256.057 2421284.5 230 + 260.0702 412460.3 39 + 264.0811 1709286.9 162 + 275.0558 1057130 100 + 276.0645 782971.8 74 + 288.0644 1025422.9 97 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010457.txt b/Eawag/MSBNK-Eawag-EQ10010457.txt new file mode 100644 index 00000000000..2602d611c1a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010457.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10010457 +RECORD_TITLE: BI-3545; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100104 +CH$NAME: BI-3545 +CH$NAME: 3-[1-ethyl-2,4-dioxo-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepin-3-yl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H19F3N2O4 +CH$EXACT_MASS: 468.129691748 +CH$SMILES: CCN1C2=CC=C(C=C2N(C2=CC=CC=C2)C(=O)C(C2=CC=CC(=C2)C(O)=O)C1=O)C(F)(F)F +CH$IUPAC: InChI=1S/C25H19F3N2O4/c1-2-29-19-12-11-17(25(26,27)28)14-20(19)30(18-9-4-3-5-10-18)23(32)21(22(29)31)15-7-6-8-16(13-15)24(33)34/h3-14,21H,2H2,1H3,(H,33,34) +CH$LINK: PUBCHEM CID:171349399 +CH$LINK: INCHIKEY QFZWUFWLRKSIGL-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-498 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.334 min +MS$FOCUSED_ION: BASE_PEAK 467.1223 +MS$FOCUSED_ION: PRECURSOR_M/Z 467.1224 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014r-0900000000-477febe2581ef727cc28 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0397 C7H5- 1 89.0397 0.09 + 117.0347 C8H5O- 1 117.0346 1.07 + 186.0354 C14H4N- 2 186.0349 2.79 + 187.0428 C14H5N- 1 187.0427 0.02 + 188.0498 C14H6N- 2 188.0506 -3.94 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 89.0397 263252.7 82 + 117.0347 3171433.8 999 + 186.0354 718141.2 226 + 187.0428 1316830.4 414 + 188.0498 818494 257 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010501.txt b/Eawag/MSBNK-Eawag-EQ10010501.txt new file mode 100644 index 00000000000..6f1605e3f1a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010501.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10010501 +RECORD_TITLE: BI-4481; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100105 +CH$NAME: BI-4481 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N3O4 +CH$EXACT_MASS: 447.215806408 +CH$SMILES: CCN1C(=O)\C(=C(/NC2CCN(C)CC2)C2=CC3=C(OCO3)C=C2)C2=C1C=CC(=C2)C(C)=O +CH$IUPAC: InChI=1S/C26H29N3O4/c1-4-29-21-7-5-17(16(2)30)13-20(21)24(26(29)31)25(27-19-9-11-28(3)12-10-19)18-6-8-22-23(14-18)33-15-32-22/h5-8,13-14,19,27H,4,9-12,15H2,1-3H3/b25-24- +CH$LINK: INCHIKEY XRYLKXIFQSDSFP-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.463 min +MS$FOCUSED_ION: BASE_PEAK 448.2227 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.2231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-45d1586e2be7d2303d55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0808 C6H10N+ 1 96.0808 -0.27 + 98.0964 C6H12N+ 1 98.0964 0.01 + 448.2231 C26H30N3O4+ 1 448.2231 0.08 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 96.0808 51787956 46 + 98.0964 54240296 48 + 448.2231 1117943680 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010502.txt b/Eawag/MSBNK-Eawag-EQ10010502.txt new file mode 100644 index 00000000000..e5b8c20ee80 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010502.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10010502 +RECORD_TITLE: BI-4481; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100105 +CH$NAME: BI-4481 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N3O4 +CH$EXACT_MASS: 447.215806408 +CH$SMILES: CCN1C(=O)\C(=C(/NC2CCN(C)CC2)C2=CC3=C(OCO3)C=C2)C2=C1C=CC(=C2)C(C)=O +CH$IUPAC: InChI=1S/C26H29N3O4/c1-4-29-21-7-5-17(16(2)30)13-20(21)24(26(29)31)25(27-19-9-11-28(3)12-10-19)18-6-8-22-23(14-18)33-15-32-22/h5-8,13-14,19,27H,4,9-12,15H2,1-3H3/b25-24- +CH$LINK: INCHIKEY XRYLKXIFQSDSFP-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.463 min +MS$FOCUSED_ION: BASE_PEAK 448.2227 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.2231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-ca0327e34ee0b027578e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0544 C4H7+ 1 55.0542 3.08 + 70.0651 C4H8N+ 1 70.0651 -1.01 + 96.0807 C6H10N+ 1 96.0808 -0.51 + 98.0964 C6H12N+ 1 98.0964 -0.54 + 99.0999 CH13N3O2+ 1 99.1002 -2.88 + 336.1234 C20H18NO4+ 1 336.123 1.07 + 351.1347 C20H19N2O4+ 1 351.1339 2.1 + 448.2229 C26H30N3O4+ 1 448.2231 -0.33 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0544 6587604.5 10 + 70.0651 32227136 50 + 96.0807 203114368 317 + 98.0964 638428544 999 + 99.0999 5138827.5 8 + 336.1234 5785467 9 + 351.1347 4542423.5 7 + 448.2229 82903304 129 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010503.txt b/Eawag/MSBNK-Eawag-EQ10010503.txt new file mode 100644 index 00000000000..a228b45b191 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010503.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10010503 +RECORD_TITLE: BI-4481; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100105 +CH$NAME: BI-4481 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N3O4 +CH$EXACT_MASS: 447.215806408 +CH$SMILES: CCN1C(=O)\C(=C(/NC2CCN(C)CC2)C2=CC3=C(OCO3)C=C2)C2=C1C=CC(=C2)C(C)=O +CH$IUPAC: InChI=1S/C26H29N3O4/c1-4-29-21-7-5-17(16(2)30)13-20(21)24(26(29)31)25(27-19-9-11-28(3)12-10-19)18-6-8-22-23(14-18)33-15-32-22/h5-8,13-14,19,27H,4,9-12,15H2,1-3H3/b25-24- +CH$LINK: INCHIKEY XRYLKXIFQSDSFP-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.463 min +MS$FOCUSED_ION: BASE_PEAK 448.2227 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.2231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-5c1ede7daff910abd96b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.04 + 56.0493 C3H6N+ 1 56.0495 -2.99 + 69.0698 C5H9+ 1 69.0699 -1.23 + 70.0651 C4H8N+ 1 70.0651 -0.68 + 83.0729 C5H9N+ 1 83.073 -0.09 + 96.0807 C6H10N+ 1 96.0808 -0.35 + 98.0964 C6H12N+ 1 98.0964 -0.62 + 99.0998 CH13N3O2+ 1 99.1002 -3.88 + 336.1232 C20H18NO4+ 1 336.123 0.43 + 351.1342 C20H19N2O4+ 1 351.1339 0.71 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 55.0542 35922092 54 + 56.0493 1944405.6 2 + 69.0698 6255814 9 + 70.0651 107540400 162 + 83.0729 3309244 5 + 96.0807 89578792 135 + 98.0964 659431360 999 + 99.0998 4168721.5 6 + 336.1232 4946176 7 + 351.1342 2491083 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010504.txt b/Eawag/MSBNK-Eawag-EQ10010504.txt new file mode 100644 index 00000000000..02417026530 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010504.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10010504 +RECORD_TITLE: BI-4481; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100105 +CH$NAME: BI-4481 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N3O4 +CH$EXACT_MASS: 447.215806408 +CH$SMILES: CCN1C(=O)\C(=C(/NC2CCN(C)CC2)C2=CC3=C(OCO3)C=C2)C2=C1C=CC(=C2)C(C)=O +CH$IUPAC: InChI=1S/C26H29N3O4/c1-4-29-21-7-5-17(16(2)30)13-20(21)24(26(29)31)25(27-19-9-11-28(3)12-10-19)18-6-8-22-23(14-18)33-15-32-22/h5-8,13-14,19,27H,4,9-12,15H2,1-3H3/b25-24- +CH$LINK: INCHIKEY XRYLKXIFQSDSFP-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.463 min +MS$FOCUSED_ION: BASE_PEAK 448.2227 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.2231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-eb7b1aa73b821c8fc1d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.04 + 55.0542 C4H7+ 1 55.0542 -0.25 + 56.0495 C3H6N+ 1 56.0495 0.01 + 67.0541 C5H7+ 1 67.0542 -1.84 + 69.0698 C5H9+ 1 69.0699 -1.34 + 70.0651 C4H8N+ 1 70.0651 -0.24 + 83.0729 C5H9N+ 1 83.073 -0.18 + 96.0807 C6H10N+ 1 96.0808 -0.35 + 98.0964 C6H12N+ 1 98.0964 -0.38 + 99.0999 CH13N3O2+ 1 99.1002 -3.34 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 53.0386 3380251.8 8 + 55.0542 93435984 236 + 56.0495 4888237.5 12 + 67.0541 1700979.9 4 + 69.0698 10393569 26 + 70.0651 153618464 389 + 83.0729 5493818.5 13 + 96.0807 54589584 138 + 98.0964 394049664 999 + 99.0999 6012586.5 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010505.txt b/Eawag/MSBNK-Eawag-EQ10010505.txt new file mode 100644 index 00000000000..8b2816c3e6e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010505.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10010505 +RECORD_TITLE: BI-4481; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100105 +CH$NAME: BI-4481 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N3O4 +CH$EXACT_MASS: 447.215806408 +CH$SMILES: CCN1C(=O)\C(=C(/NC2CCN(C)CC2)C2=CC3=C(OCO3)C=C2)C2=C1C=CC(=C2)C(C)=O +CH$IUPAC: InChI=1S/C26H29N3O4/c1-4-29-21-7-5-17(16(2)30)13-20(21)24(26(29)31)25(27-19-9-11-28(3)12-10-19)18-6-8-22-23(14-18)33-15-32-22/h5-8,13-14,19,27H,4,9-12,15H2,1-3H3/b25-24- +CH$LINK: INCHIKEY XRYLKXIFQSDSFP-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.463 min +MS$FOCUSED_ION: BASE_PEAK 448.2227 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.2231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0592-9000000000-1196db528ee7232284d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.4 + 55.0542 C4H7+ 1 55.0542 -0.6 + 56.0497 C3H6N+ 1 56.0495 3.21 + 67.0545 C5H7+ 1 67.0542 4.19 + 69.0698 C5H9+ 1 69.0699 -0.79 + 70.0651 C4H8N+ 1 70.0651 -0.79 + 82.0654 C5H8N+ 1 82.0651 3.31 + 83.0729 C5H9N+ 1 83.073 -0.46 + 94.065 C6H8N+ 1 94.0651 -1.84 + 96.0807 C6H10N+ 1 96.0808 -0.35 + 98.0964 C6H12N+ 1 98.0964 -0.54 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 53.0387 5692562 32 + 55.0542 149021424 863 + 56.0497 3091295 17 + 67.0545 2218221.2 12 + 69.0698 11325666 65 + 70.0651 142171728 823 + 82.0654 1634314.4 9 + 83.0729 9097874 52 + 94.065 1622036.9 9 + 96.0807 34625084 200 + 98.0964 172458608 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010506.txt b/Eawag/MSBNK-Eawag-EQ10010506.txt new file mode 100644 index 00000000000..9dc5f8c0ccf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010506.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10010506 +RECORD_TITLE: BI-4481; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100105 +CH$NAME: BI-4481 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N3O4 +CH$EXACT_MASS: 447.215806408 +CH$SMILES: CCN1C(=O)\C(=C(/NC2CCN(C)CC2)C2=CC3=C(OCO3)C=C2)C2=C1C=CC(=C2)C(C)=O +CH$IUPAC: InChI=1S/C26H29N3O4/c1-4-29-21-7-5-17(16(2)30)13-20(21)24(26(29)31)25(27-19-9-11-28(3)12-10-19)18-6-8-22-23(14-18)33-15-32-22/h5-8,13-14,19,27H,4,9-12,15H2,1-3H3/b25-24- +CH$LINK: INCHIKEY XRYLKXIFQSDSFP-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.463 min +MS$FOCUSED_ION: BASE_PEAK 448.2227 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.2231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ab9-9000000000-8b087a8a9fc5b990324c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0384 C4H5+ 1 53.0386 -2.55 + 55.0542 C4H7+ 1 55.0542 -0.53 + 56.0494 C3H6N+ 1 56.0495 -1.15 + 67.0544 C5H7+ 1 67.0542 1.91 + 68.0495 C4H6N+ 1 68.0495 -0.15 + 69.0699 C5H9+ 1 69.0699 0.65 + 70.0651 C4H8N+ 1 70.0651 -0.57 + 81.0573 C5H7N+ 1 81.0573 -0.18 + 82.0649 C5H8N+ 1 82.0651 -3.29 + 83.0729 C5H9N+ 1 83.073 -0.73 + 96.0807 C6H10N+ 1 96.0808 -0.43 + 98.0964 C6H12N+ 1 98.0964 -0.46 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 53.0384 8810428 44 + 55.0542 197511840 999 + 56.0494 3954974.8 20 + 67.0544 1625570.6 8 + 68.0495 3420907.8 17 + 69.0699 8071768.5 40 + 70.0651 107048224 541 + 81.0573 2996968.8 15 + 82.0649 3477758.2 17 + 83.0729 7906544 39 + 96.0807 20478102 103 + 98.0964 71493248 361 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010507.txt b/Eawag/MSBNK-Eawag-EQ10010507.txt new file mode 100644 index 00000000000..ff700b57731 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010507.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10010507 +RECORD_TITLE: BI-4481; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100105 +CH$NAME: BI-4481 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N3O4 +CH$EXACT_MASS: 447.215806408 +CH$SMILES: CCN1C(=O)\C(=C(/NC2CCN(C)CC2)C2=CC3=C(OCO3)C=C2)C2=C1C=CC(=C2)C(C)=O +CH$IUPAC: InChI=1S/C26H29N3O4/c1-4-29-21-7-5-17(16(2)30)13-20(21)24(26(29)31)25(27-19-9-11-28(3)12-10-19)18-6-8-22-23(14-18)33-15-32-22/h5-8,13-14,19,27H,4,9-12,15H2,1-3H3/b25-24- +CH$LINK: INCHIKEY XRYLKXIFQSDSFP-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.463 min +MS$FOCUSED_ION: BASE_PEAK 448.2227 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.2231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-ae11625dabb3bc4851ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.11 + 55.0542 C4H7+ 1 55.0542 -0.18 + 68.0496 C4H6N+ 1 68.0495 1.42 + 70.0651 C4H8N+ 1 70.0651 0.08 + 81.0573 C5H7N+ 1 81.0573 -0.36 + 82.0651 C5H8N+ 1 82.0651 -0.41 + 83.0727 C5H9N+ 1 83.073 -2.66 + 96.0808 C6H10N+ 1 96.0808 0.21 + 98.0963 C6H12N+ 1 98.0964 -1.7 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 53.0386 12047464 72 + 55.0542 165503488 999 + 68.0496 5057908 30 + 70.0651 46738332 282 + 81.0573 3484966.8 21 + 82.0651 3374924.2 20 + 83.0727 3909842 23 + 96.0808 3923068 23 + 98.0963 8399596 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010508.txt b/Eawag/MSBNK-Eawag-EQ10010508.txt new file mode 100644 index 00000000000..61c2701e6ac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010508.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10010508 +RECORD_TITLE: BI-4481; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100105 +CH$NAME: BI-4481 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N3O4 +CH$EXACT_MASS: 447.215806408 +CH$SMILES: CCN1C(=O)\C(=C(/NC2CCN(C)CC2)C2=CC3=C(OCO3)C=C2)C2=C1C=CC(=C2)C(C)=O +CH$IUPAC: InChI=1S/C26H29N3O4/c1-4-29-21-7-5-17(16(2)30)13-20(21)24(26(29)31)25(27-19-9-11-28(3)12-10-19)18-6-8-22-23(14-18)33-15-32-22/h5-8,13-14,19,27H,4,9-12,15H2,1-3H3/b25-24- +CH$LINK: INCHIKEY XRYLKXIFQSDSFP-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.463 min +MS$FOCUSED_ION: BASE_PEAK 448.2227 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.2231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-24136fe44900cc86167f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.33 + 55.0542 C4H7+ 1 55.0542 -0.18 + 56.0493 C3H6N+ 1 56.0495 -2.31 + 68.0497 C4H6N+ 1 68.0495 3.22 + 70.0651 C4H8N+ 1 70.0651 -0.14 + 80.0495 C5H6N+ 1 80.0495 0.45 + 81.0574 C5H7N+ 1 81.0573 0.76 + 82.0651 C5H8N+ 1 82.0651 -0.13 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 53.0386 10767495 149 + 55.0542 72153688 999 + 56.0493 3028844.8 41 + 68.0497 3279459.8 45 + 70.0651 11409867 157 + 80.0495 1954297.8 27 + 81.0574 1363205.1 18 + 82.0651 6052378.5 83 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010509.txt b/Eawag/MSBNK-Eawag-EQ10010509.txt new file mode 100644 index 00000000000..706c22d60f0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010509.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10010509 +RECORD_TITLE: BI-4481; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100105 +CH$NAME: BI-4481 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N3O4 +CH$EXACT_MASS: 447.215806408 +CH$SMILES: CCN1C(=O)\C(=C(/NC2CCN(C)CC2)C2=CC3=C(OCO3)C=C2)C2=C1C=CC(=C2)C(C)=O +CH$IUPAC: InChI=1S/C26H29N3O4/c1-4-29-21-7-5-17(16(2)30)13-20(21)24(26(29)31)25(27-19-9-11-28(3)12-10-19)18-6-8-22-23(14-18)33-15-32-22/h5-8,13-14,19,27H,4,9-12,15H2,1-3H3/b25-24- +CH$LINK: INCHIKEY XRYLKXIFQSDSFP-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-479 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.463 min +MS$FOCUSED_ION: BASE_PEAK 448.2227 +MS$FOCUSED_ION: PRECURSOR_M/Z 448.2231 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-7d357e2f917be9a39625 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.47 + 55.0542 C4H7+ 1 55.0542 -0.39 + 68.0496 C4H6N+ 1 68.0495 2.21 + 70.0652 C4H8N+ 1 70.0651 1.17 + 80.0493 C5H6N+ 1 80.0495 -2.03 + 82.0649 C5H8N+ 1 82.0651 -2.36 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 53.0385 7260429.5 366 + 55.0542 19772284 999 + 68.0496 2536382.8 128 + 70.0652 2540251 128 + 80.0493 1898625.2 95 + 82.0649 3568952 180 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010551.txt b/Eawag/MSBNK-Eawag-EQ10010551.txt new file mode 100644 index 00000000000..c067641a82f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010551.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-Eawag-EQ10010551 +RECORD_TITLE: BI-4481; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100105 +CH$NAME: BI-4481 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N3O4 +CH$EXACT_MASS: 447.215806408 +CH$SMILES: CCN1C(=O)\C(=C(/NC2CCN(C)CC2)C2=CC3=C(OCO3)C=C2)C2=C1C=CC(=C2)C(C)=O +CH$IUPAC: InChI=1S/C26H29N3O4/c1-4-29-21-7-5-17(16(2)30)13-20(21)24(26(29)31)25(27-19-9-11-28(3)12-10-19)18-6-8-22-23(14-18)33-15-32-22/h5-8,13-14,19,27H,4,9-12,15H2,1-3H3/b25-24- +CH$LINK: INCHIKEY XRYLKXIFQSDSFP-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-476 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.452 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.2085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-e022ef622399a57d3281 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 446.2086 C26H28N3O4- 1 446.2085 0.05 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 446.2086 1215348.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010552.txt b/Eawag/MSBNK-Eawag-EQ10010552.txt new file mode 100644 index 00000000000..e5216cbeaf0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010552.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10010552 +RECORD_TITLE: BI-4481; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100105 +CH$NAME: BI-4481 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N3O4 +CH$EXACT_MASS: 447.215806408 +CH$SMILES: CCN1C(=O)\C(=C(/NC2CCN(C)CC2)C2=CC3=C(OCO3)C=C2)C2=C1C=CC(=C2)C(C)=O +CH$IUPAC: InChI=1S/C26H29N3O4/c1-4-29-21-7-5-17(16(2)30)13-20(21)24(26(29)31)25(27-19-9-11-28(3)12-10-19)18-6-8-22-23(14-18)33-15-32-22/h5-8,13-14,19,27H,4,9-12,15H2,1-3H3/b25-24- +CH$LINK: INCHIKEY XRYLKXIFQSDSFP-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-476 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.452 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.2085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-ffdd496dddb6c970858d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0877 C12H12NO2- 1 202.0874 1.54 + 446.2086 C26H28N3O4- 1 446.2085 0.18 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 202.0877 15726.5 17 + 446.2086 903914.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010553.txt b/Eawag/MSBNK-Eawag-EQ10010553.txt new file mode 100644 index 00000000000..43df6f4a5b6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010553.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10010553 +RECORD_TITLE: BI-4481; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100105 +CH$NAME: BI-4481 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N3O4 +CH$EXACT_MASS: 447.215806408 +CH$SMILES: CCN1C(=O)\C(=C(/NC2CCN(C)CC2)C2=CC3=C(OCO3)C=C2)C2=C1C=CC(=C2)C(C)=O +CH$IUPAC: InChI=1S/C26H29N3O4/c1-4-29-21-7-5-17(16(2)30)13-20(21)24(26(29)31)25(27-19-9-11-28(3)12-10-19)18-6-8-22-23(14-18)33-15-32-22/h5-8,13-14,19,27H,4,9-12,15H2,1-3H3/b25-24- +CH$LINK: INCHIKEY XRYLKXIFQSDSFP-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-476 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.452 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.2085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-1250900000-9fce3039ad6ed9938533 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0345 C6H5O- 1 93.0346 -0.86 + 121.0292 C7H5O2- 1 121.0295 -2.66 + 202.0874 C12H12NO2- 1 202.0874 0.03 + 227.0827 C13H11N2O2- 1 227.0826 0.56 + 334.1098 C20H16NO4- 2 334.1085 3.84 + 446.2083 C26H28N3O4- 1 446.2085 -0.57 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 93.0345 41310.9 178 + 121.0292 58087.4 251 + 202.0874 83545.2 361 + 227.0827 58831.1 254 + 334.1098 17124.5 74 + 446.2083 230565.7 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010554.txt b/Eawag/MSBNK-Eawag-EQ10010554.txt new file mode 100644 index 00000000000..9f96976f871 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010554.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10010554 +RECORD_TITLE: BI-4481; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100105 +CH$NAME: BI-4481 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N3O4 +CH$EXACT_MASS: 447.215806408 +CH$SMILES: CCN1C(=O)\C(=C(/NC2CCN(C)CC2)C2=CC3=C(OCO3)C=C2)C2=C1C=CC(=C2)C(C)=O +CH$IUPAC: InChI=1S/C26H29N3O4/c1-4-29-21-7-5-17(16(2)30)13-20(21)24(26(29)31)25(27-19-9-11-28(3)12-10-19)18-6-8-22-23(14-18)33-15-32-22/h5-8,13-14,19,27H,4,9-12,15H2,1-3H3/b25-24- +CH$LINK: INCHIKEY XRYLKXIFQSDSFP-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-476 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.452 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.2085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00bc-5690000000-9b2cff8a10f5875cb656 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0345 C6H5O- 1 93.0346 -1.35 + 121.0295 C7H5O2- 1 121.0295 -0.33 + 174.0561 C10H8NO2- 1 174.0561 0.29 + 199.0515 C11H7N2O2- 1 199.0513 0.84 + 202.0878 C12H12NO2- 1 202.0874 2.22 + 227.0826 C13H11N2O2- 1 227.0826 -0.11 + 334.1088 C20H16NO4- 1 334.1085 1 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 93.0345 97267.3 932 + 121.0295 44367.3 425 + 174.0561 41510.2 398 + 199.0515 25219.7 241 + 202.0878 51205.6 491 + 227.0826 104169.7 999 + 334.1088 11219.5 107 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010555.txt b/Eawag/MSBNK-Eawag-EQ10010555.txt new file mode 100644 index 00000000000..ec86560950e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010555.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10010555 +RECORD_TITLE: BI-4481; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100105 +CH$NAME: BI-4481 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N3O4 +CH$EXACT_MASS: 447.215806408 +CH$SMILES: CCN1C(=O)\C(=C(/NC2CCN(C)CC2)C2=CC3=C(OCO3)C=C2)C2=C1C=CC(=C2)C(C)=O +CH$IUPAC: InChI=1S/C26H29N3O4/c1-4-29-21-7-5-17(16(2)30)13-20(21)24(26(29)31)25(27-19-9-11-28(3)12-10-19)18-6-8-22-23(14-18)33-15-32-22/h5-8,13-14,19,27H,4,9-12,15H2,1-3H3/b25-24- +CH$LINK: INCHIKEY XRYLKXIFQSDSFP-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-476 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.452 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.2085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0097-4940000000-d1f1ad0c1b903842d8cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0345 C6H5O- 1 93.0346 -1.03 + 121.0295 C7H5O2- 1 121.0295 0.36 + 173.0486 C10H7NO2- 1 173.0482 2.29 + 174.0558 C10H8NO2- 1 174.0561 -1.2 + 198.0434 C11H6N2O2- 1 198.0435 -0.4 + 199.0508 C11H7N2O2- 1 199.0513 -2.53 + 202.0871 C12H12NO2- 1 202.0874 -1.11 + 227.0823 C13H11N2O2- 1 227.0826 -1.39 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 93.0345 104329.9 999 + 121.0295 22691.3 217 + 173.0486 10641 101 + 174.0558 52831.2 505 + 198.0434 24073.4 230 + 199.0508 79888.3 764 + 202.0871 11071.9 106 + 227.0823 74791.9 716 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010556.txt b/Eawag/MSBNK-Eawag-EQ10010556.txt new file mode 100644 index 00000000000..97d5754539c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010556.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10010556 +RECORD_TITLE: BI-4481; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100105 +CH$NAME: BI-4481 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29N3O4 +CH$EXACT_MASS: 447.215806408 +CH$SMILES: CCN1C(=O)\C(=C(/NC2CCN(C)CC2)C2=CC3=C(OCO3)C=C2)C2=C1C=CC(=C2)C(C)=O +CH$IUPAC: InChI=1S/C26H29N3O4/c1-4-29-21-7-5-17(16(2)30)13-20(21)24(26(29)31)25(27-19-9-11-28(3)12-10-19)18-6-8-22-23(14-18)33-15-32-22/h5-8,13-14,19,27H,4,9-12,15H2,1-3H3/b25-24- +CH$LINK: INCHIKEY XRYLKXIFQSDSFP-IZHYLOQSSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-476 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.452 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.2085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0005-4900000000-4614c21322ca14ca1578 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0346 C6H5O- 1 93.0346 0.04 + 118.0301 C7H4NO- 1 118.0298 2.63 + 121.0294 C7H5O2- 1 121.0295 -0.52 + 156.0332 C9H4N2O- 1 156.0329 1.63 + 173.0483 C10H7NO2- 1 173.0482 0.62 + 174.0562 C10H8NO2- 1 174.0561 0.72 + 198.043 C11H6N2O2- 1 198.0435 -2.56 + 199.051 C11H7N2O2- 1 199.0513 -1.69 + 227.0825 C13H11N2O2- 1 227.0826 -0.31 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 93.0346 99811 999 + 118.0301 8424.2 84 + 121.0294 8277.8 82 + 156.0332 11131.6 111 + 173.0483 14097.1 141 + 174.0562 45017.2 450 + 198.043 49472.2 495 + 199.051 83264.7 833 + 227.0825 15916.9 159 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010601.txt b/Eawag/MSBNK-Eawag-EQ10010601.txt new file mode 100644 index 00000000000..c8474cd9a17 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010601.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10010601 +RECORD_TITLE: BI-9321; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100106 +CH$NAME: BI-9321 +CH$NAME: [4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H21FN4 +CH$EXACT_MASS: 360.175024892 +CH$SMILES: CN1C=NC(=C1C1=C2C=CC(F)=CC2=NC=C1)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3 +CH$LINK: PUBCHEM CID:138115329 +CH$LINK: INCHIKEY WOAOENGFAAUUGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.714 min +MS$FOCUSED_ION: BASE_PEAK 361.182 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0009000000-e3b2ab0a57b857869194 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 344.1552 C22H19FN3+ 1 344.1558 -1.51 + 361.1824 C22H22FN4+ 1 361.1823 0.14 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 344.1552 19516392 35 + 361.1824 542693184 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010602.txt b/Eawag/MSBNK-Eawag-EQ10010602.txt new file mode 100644 index 00000000000..a431f4bffad --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010602.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10010602 +RECORD_TITLE: BI-9321; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100106 +CH$NAME: BI-9321 +CH$NAME: [4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H21FN4 +CH$EXACT_MASS: 360.175024892 +CH$SMILES: CN1C=NC(=C1C1=C2C=CC(F)=CC2=NC=C1)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3 +CH$LINK: PUBCHEM CID:138115329 +CH$LINK: INCHIKEY WOAOENGFAAUUGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.714 min +MS$FOCUSED_ION: BASE_PEAK 361.182 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0009000000-42d6416ee0d32a825ebd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 332.1567 C21H19FN3+ 1 332.1558 2.99 + 344.1556 C22H19FN3+ 1 344.1558 -0.54 + 361.1824 C22H22FN4+ 1 361.1823 0.22 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 332.1567 9641303 21 + 344.1556 43536020 96 + 361.1824 451711456 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010603.txt b/Eawag/MSBNK-Eawag-EQ10010603.txt new file mode 100644 index 00000000000..39a590abef8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010603.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10010603 +RECORD_TITLE: BI-9321; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100106 +CH$NAME: BI-9321 +CH$NAME: [4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H21FN4 +CH$EXACT_MASS: 360.175024892 +CH$SMILES: CN1C=NC(=C1C1=C2C=CC(F)=CC2=NC=C1)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3 +CH$LINK: PUBCHEM CID:138115329 +CH$LINK: INCHIKEY WOAOENGFAAUUGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.714 min +MS$FOCUSED_ION: BASE_PEAK 361.182 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03ec-0009000000-965b34724a96114fff67 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.0961 C9H12N+ 2 134.0964 -2.65 + 201.0823 C12H10FN2+ 1 201.0823 0.11 + 252.0927 C15H11FN3+ 2 252.0932 -1.88 + 303.1289 C20H16FN2+ 1 303.1292 -0.85 + 314.1088 C20H13FN3+ 1 314.1088 -0.06 + 328.1239 C21H15FN3+ 1 328.1245 -1.67 + 329.1323 C21H16FN3+ 1 329.1323 -0.04 + 332.1559 C21H19FN3+ 1 332.1558 0.32 + 342.1407 C22H17FN3+ 1 342.1401 1.84 + 343.1487 C22H18FN3+ 1 343.1479 2.16 + 344.1558 C22H19FN3+ 1 344.1558 0.08 + 361.1824 C22H22FN4+ 1 361.1823 0.22 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 134.0961 1494810.5 10 + 201.0823 4756847.5 32 + 252.0927 3559340.5 24 + 303.1289 13098240 88 + 314.1088 5368198 36 + 328.1239 5859270.5 39 + 329.1323 14369610 96 + 332.1559 96574952 651 + 342.1407 2081855 14 + 343.1487 4343159.5 29 + 344.1558 123500032 833 + 361.1824 148021312 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010604.txt b/Eawag/MSBNK-Eawag-EQ10010604.txt new file mode 100644 index 00000000000..83872abc8b7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010604.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ10010604 +RECORD_TITLE: BI-9321; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100106 +CH$NAME: BI-9321 +CH$NAME: [4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H21FN4 +CH$EXACT_MASS: 360.175024892 +CH$SMILES: CN1C=NC(=C1C1=C2C=CC(F)=CC2=NC=C1)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3 +CH$LINK: PUBCHEM CID:138115329 +CH$LINK: INCHIKEY WOAOENGFAAUUGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.714 min +MS$FOCUSED_ION: BASE_PEAK 361.182 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fal-0039000000-41dff409b5581758114e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.0966 C9H12N+ 2 134.0964 1.44 + 148.0556 C9H7FN+ 1 148.0557 -0.66 + 174.071 C11H9FN+ 1 174.0714 -1.79 + 185.107 C12H13N2+ 1 185.1073 -1.73 + 186.0591 C11H7FN2+ 1 186.0588 1.61 + 187.0675 C11H8FN2+ 1 187.0666 4.55 + 201.0822 C12H10FN2+ 1 201.0823 -0.5 + 228.0937 C18H12+ 2 228.0934 1.47 + 238.0776 C14H9FN3+ 2 238.0775 0.39 + 239.0853 C14H10FN3+ 2 239.0853 -0.05 + 249.0944 C17H12FN+ 1 249.0948 -1.6 + 252.093 C15H11FN3+ 2 252.0932 -0.55 + 273.0832 C18H10FN2+ 1 273.0823 3.61 + 287.0981 C19H12FN2+ 1 287.0979 0.83 + 288.1053 C19H13FN2+ 1 288.1057 -1.54 + 291.1283 C19H16FN2+ 1 291.1292 -3.22 + 303.1292 C20H16FN2+ 1 303.1292 0.06 + 309.1264 C21H15N3+ 1 309.126 1.29 + 314.1092 C20H13FN3+ 1 314.1088 1.4 + 328.1248 C21H15FN3+ 1 328.1245 0.93 + 329.1323 C21H16FN3+ 1 329.1323 -0.04 + 332.1559 C21H19FN3+ 1 332.1558 0.41 + 342.1401 C22H17FN3+ 1 342.1401 0.06 + 343.1482 C22H18FN3+ 1 343.1479 0.74 + 344.156 C22H19FN3+ 1 344.1558 0.61 + 361.1823 C22H22FN4+ 1 361.1823 -0.03 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 134.0966 2837159.8 43 + 148.0556 3213389.5 48 + 174.071 2855143 43 + 185.107 2848306.8 43 + 186.0591 3022757.2 46 + 187.0675 1735017.4 26 + 201.0822 20215514 307 + 228.0937 2823242.2 43 + 238.0776 10886748 165 + 239.0853 1719329.6 26 + 249.0944 968044.7 14 + 252.093 4936174.5 75 + 273.0832 2676834.2 40 + 287.0981 6638696 101 + 288.1053 19420372 295 + 291.1283 5134466 78 + 303.1292 15412383 234 + 309.1264 1597886.5 24 + 314.1092 12122303 184 + 328.1248 16135481 245 + 329.1323 20495516 312 + 332.1559 65572460 999 + 342.1401 2221240.8 33 + 343.1482 7428756 113 + 344.156 27224570 414 + 361.1823 5636647 85 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010605.txt b/Eawag/MSBNK-Eawag-EQ10010605.txt new file mode 100644 index 00000000000..1e1e38ef298 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010605.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Eawag-EQ10010605 +RECORD_TITLE: BI-9321; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100106 +CH$NAME: BI-9321 +CH$NAME: [4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H21FN4 +CH$EXACT_MASS: 360.175024892 +CH$SMILES: CN1C=NC(=C1C1=C2C=CC(F)=CC2=NC=C1)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3 +CH$LINK: PUBCHEM CID:138115329 +CH$LINK: INCHIKEY WOAOENGFAAUUGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.714 min +MS$FOCUSED_ION: BASE_PEAK 361.182 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f79-0396000000-3c66ebff97f0fd3ed40f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0701 C8H9+ 2 105.0699 1.89 + 117.0701 C9H9+ 2 117.0699 1.77 + 133.0447 C9H6F+ 1 133.0448 -1.05 + 134.097 C9H12N+ 1 134.0964 4.52 + 144.0807 C10H10N+ 2 144.0808 -0.47 + 148.0555 C9H7FN+ 1 148.0557 -1.17 + 157.0883 C6H10FN4+ 2 157.0884 -0.73 + 160.0564 C10H7FN+ 1 160.0557 4.6 + 174.0709 C11H9FN+ 1 174.0714 -2.4 + 186.0579 C11H7FN2+ 1 186.0588 -4.79 + 187.0664 C11H8FN2+ 1 187.0666 -1 + 200.0744 C12H9FN2+ 1 200.0744 -0.36 + 201.0821 C12H10FN2+ 1 201.0823 -0.96 + 224.0612 C13H7FN3+ 2 224.0619 -2.7 + 228.0941 C18H12+ 2 228.0934 3.41 + 238.0776 C14H9FN3+ 2 238.0775 0.26 + 249.096 C17H12FN+ 1 249.0948 4.77 + 273.0825 C18H10FN2+ 1 273.0823 0.82 + 275.0983 C18H12FN2+ 1 275.0979 1.62 + 287.0982 C19H12FN2+ 1 287.0979 1.04 + 288.1055 C19H13FN2+ 1 288.1057 -0.8 + 289.1129 C19H14FN2+ 1 289.1136 -2.32 + 299.0845 C19H10FN3+ 1 299.0853 -2.73 + 301.1144 C20H14FN2+ 1 301.1136 2.67 + 303.1282 C20H16FN2+ 1 303.1292 -3.16 + 314.1085 C20H13FN3+ 1 314.1088 -0.93 + 316.1255 C20H15FN3+ 1 316.1245 3.25 + 328.1249 C21H15FN3+ 1 328.1245 1.3 + 329.1315 C21H16FN3+ 1 329.1323 -2.45 + 332.1562 C21H19FN3+ 1 332.1558 1.24 + 343.1467 C22H18FN3+ 1 343.1479 -3.71 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 105.0701 1160525.1 65 + 117.0701 2231453.5 126 + 133.0447 1250715 70 + 134.097 1251048.6 70 + 144.0807 1001626.2 56 + 148.0555 5109579 289 + 157.0883 1084411.2 61 + 160.0564 958638.1 54 + 174.0709 5060369 286 + 186.0579 6980741.5 395 + 187.0664 4328807 245 + 200.0744 1977917.1 112 + 201.0821 15441486 874 + 224.0612 1045416.4 59 + 228.0941 1808892.1 102 + 238.0776 5165832.5 292 + 249.096 4770309.5 270 + 273.0825 4749396.5 268 + 275.0983 4762724 269 + 287.0982 17641914 999 + 288.1055 13669010 774 + 289.1129 6988805.5 395 + 299.0845 2488275.2 140 + 301.1144 7322144.5 414 + 303.1282 3324307 188 + 314.1085 12169009 689 + 316.1255 3774291.5 213 + 328.1249 15592933 882 + 329.1315 5572697 315 + 332.1562 11224878 635 + 343.1467 2051022 116 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010606.txt b/Eawag/MSBNK-Eawag-EQ10010606.txt new file mode 100644 index 00000000000..433de94e5a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010606.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ10010606 +RECORD_TITLE: BI-9321; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100106 +CH$NAME: BI-9321 +CH$NAME: [4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H21FN4 +CH$EXACT_MASS: 360.175024892 +CH$SMILES: CN1C=NC(=C1C1=C2C=CC(F)=CC2=NC=C1)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3 +CH$LINK: PUBCHEM CID:138115329 +CH$LINK: INCHIKEY WOAOENGFAAUUGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.714 min +MS$FOCUSED_ION: BASE_PEAK 361.182 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0592000000-1d5f12fd8befc698dee1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 2 91.0542 1.18 + 115.0543 C9H7+ 2 115.0542 0.38 + 117.0698 C9H9+ 2 117.0699 -0.38 + 132.0814 C9H10N+ 1 132.0808 4.57 + 133.0449 C9H6F+ 1 133.0448 0.55 + 144.0813 C10H10N+ 1 144.0808 3.98 + 146.0401 C9H5FN+ 1 146.0401 0.13 + 148.0551 C9H7FN+ 1 148.0557 -4.06 + 157.0881 C6H10FN4+ 2 157.0884 -2.18 + 160.0559 C10H7FN+ 1 160.0557 0.98 + 173.0504 C10H6FN2+ 1 173.051 -2.95 + 174.0713 C11H9FN+ 1 174.0714 -0.56 + 184.056 C12H7FN+ 1 184.0557 1.83 + 186.0588 C11H7FN2+ 1 186.0588 0.29 + 187.0668 C11H8FN2+ 1 187.0666 0.8 + 199.0665 C12H8FN2+ 1 199.0666 -0.46 + 200.0747 C12H9FN2+ 1 200.0744 1.39 + 201.0825 C12H10FN2+ 1 201.0823 1.24 + 224.0618 C13H7FN3+ 2 224.0619 -0.39 + 238.0774 C14H9FN3+ 2 238.0775 -0.32 + 239.0851 C14H10FN3+ 2 239.0853 -0.88 + 249.096 C17H12FN+ 1 249.0948 4.59 + 259.0783 C18H10FN+ 1 259.0792 -3.54 + 273.0828 C18H10FN2+ 1 273.0823 2.05 + 274.0892 C18H11FN2+ 1 274.0901 -3.35 + 275.0978 C18H12FN2+ 1 275.0979 -0.27 + 287.0979 C19H12FN2+ 1 287.0979 0.09 + 288.1053 C19H13FN2+ 1 288.1057 -1.44 + 289.1146 C19H14FN2+ 1 289.1136 3.59 + 298.0788 C19H9FN3+ 1 298.0775 4.36 + 299.0867 C19H10FN3+ 1 299.0853 4.72 + 301.1135 C20H14FN2+ 1 301.1136 -0.07 + 312.0942 C20H11FN3+ 1 312.0932 3.44 + 313.1005 C20H12FN3+ 1 313.101 -1.58 + 328.125 C21H15FN3+ 1 328.1245 1.67 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 91.0543 3317576.8 146 + 115.0543 1767522.2 78 + 117.0698 3096546 136 + 132.0814 1156385.9 51 + 133.0449 5145548.5 227 + 144.0813 1243631.5 54 + 146.0401 2337682.2 103 + 148.0551 5085500 224 + 157.0881 1350995 59 + 160.0559 2261242.2 99 + 173.0504 1543757.8 68 + 174.0713 5577756.5 246 + 184.056 2201626.2 97 + 186.0588 11117994 491 + 187.0668 5300990.5 234 + 199.0665 1649771.9 72 + 200.0747 2617521.8 115 + 201.0825 4944765.5 218 + 224.0618 1505901.2 66 + 238.0774 2900960.8 128 + 239.0851 1545445.8 68 + 249.096 4246393.5 187 + 259.0783 1545678.4 68 + 273.0828 8023684 354 + 274.0892 4018889.2 177 + 275.0978 8371429.5 369 + 287.0979 22603640 999 + 288.1053 5707775.5 252 + 289.1146 6056010.5 267 + 298.0788 2088855.1 92 + 299.0867 4477048 197 + 301.1135 8298427.5 366 + 312.0942 3799405.2 167 + 313.1005 6361531 281 + 328.125 7972284.5 352 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010607.txt b/Eawag/MSBNK-Eawag-EQ10010607.txt new file mode 100644 index 00000000000..5bf6b46efc1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010607.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Eawag-EQ10010607 +RECORD_TITLE: BI-9321; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100106 +CH$NAME: BI-9321 +CH$NAME: [4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H21FN4 +CH$EXACT_MASS: 360.175024892 +CH$SMILES: CN1C=NC(=C1C1=C2C=CC(F)=CC2=NC=C1)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3 +CH$LINK: PUBCHEM CID:138115329 +CH$LINK: INCHIKEY WOAOENGFAAUUGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.714 min +MS$FOCUSED_ION: BASE_PEAK 361.182 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-1980000000-ef65ed740761764df679 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0387 C6H5+ 2 77.0386 1.87 + 91.0542 C7H7+ 2 91.0542 0 + 105.0699 C8H9+ 2 105.0699 0.37 + 115.0542 C9H7+ 2 115.0542 -0.42 + 117.0577 C8H7N+ 1 117.0573 3.55 + 128.062 C10H8+ 2 128.0621 -0.36 + 130.065 C9H8N+ 2 130.0651 -0.66 + 133.0447 C9H6F+ 1 133.0448 -0.94 + 146.0406 C9H5FN+ 1 146.0401 3.48 + 148.0555 C9H7FN+ 1 148.0557 -1.17 + 154.0399 C9H4N3+ 1 154.04 -0.46 + 158.0404 C10H5FN+ 1 158.0401 1.93 + 172.0558 C11H7FN+ 1 172.0557 0.37 + 173.0506 C10H6FN2+ 1 173.051 -1.8 + 174.0713 C11H9FN+ 1 174.0714 -0.3 + 185.0514 C11H6FN2+ 1 185.051 2.26 + 186.0586 C11H7FN2+ 1 186.0588 -1.1 + 199.0666 C12H8FN2+ 1 199.0666 0.08 + 234.0714 C16H9FN+ 1 234.0714 0.05 + 245.0634 C17H8FN+ 1 245.0635 -0.62 + 246.0711 C17H9FN+ 1 246.0714 -1.1 + 258.0713 C18H9FN+ 1 258.0714 -0.08 + 259.08 C18H10FN+ 1 259.0792 3.17 + 273.0818 C18H10FN2+ 1 273.0823 -1.64 + 274.0898 C18H11FN2+ 1 274.0901 -0.9 + 275.0973 C18H12FN2+ 1 275.0979 -2.05 + 286.0905 C19H11FN2+ 1 286.0901 1.3 + 287.0979 C19H12FN2+ 1 287.0979 -0.12 + 301.1132 C20H14FN2+ 1 301.1136 -1.08 + 312.0925 C20H11FN3+ 1 312.0932 -2.24 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 77.0387 1150873.9 131 + 91.0542 4806041 548 + 105.0699 1262322.8 144 + 115.0542 5160811.5 588 + 117.0577 1272389.8 145 + 128.062 1431343.5 163 + 130.065 2229238.5 254 + 133.0447 8753273 999 + 146.0406 4345441.5 495 + 148.0555 2824851 322 + 154.0399 2016418.5 230 + 158.0404 3674860.5 419 + 172.0558 2926544 334 + 173.0506 1351154.4 154 + 174.0713 1626147.5 185 + 185.0514 1225763.5 139 + 186.0586 6480900 739 + 199.0666 1935342.4 220 + 234.0714 1545352.1 176 + 245.0634 2701119.5 308 + 246.0711 2858350.5 326 + 258.0713 3019105 344 + 259.08 5372216.5 613 + 273.0818 8509383 971 + 274.0898 3849829 439 + 275.0973 1909299.5 217 + 286.0905 8652540 987 + 287.0979 6788709 774 + 301.1132 1357564.2 154 + 312.0925 3849895.5 439 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010608.txt b/Eawag/MSBNK-Eawag-EQ10010608.txt new file mode 100644 index 00000000000..33367e9c58e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010608.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ10010608 +RECORD_TITLE: BI-9321; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100106 +CH$NAME: BI-9321 +CH$NAME: [4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H21FN4 +CH$EXACT_MASS: 360.175024892 +CH$SMILES: CN1C=NC(=C1C1=C2C=CC(F)=CC2=NC=C1)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3 +CH$LINK: PUBCHEM CID:138115329 +CH$LINK: INCHIKEY WOAOENGFAAUUGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.714 min +MS$FOCUSED_ION: BASE_PEAK 361.182 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0axr-3940000000-9518185dfde129df7fd8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.13 + 65.0387 C5H5+ 2 65.0386 1.26 + 75.0231 C6H3+ 1 75.0229 2.42 + 77.0386 C6H5+ 2 77.0386 -0.01 + 79.0542 C6H7+ 2 79.0542 -0.5 + 83.0291 C5H4F+ 1 83.0292 -0.24 + 99.0229 C8H3+ 2 99.0229 0.2 + 103.054 C3H6FN3+ 2 103.054 -0.68 + 107.029 C7H4F+ 1 107.0292 -1.05 + 113.0389 C9H5+ 2 113.0386 3.2 + 115.0542 C9H7+ 2 115.0542 -0.35 + 117.0567 C8H7N+ 2 117.0573 -4.73 + 126.0338 C9H4N+ 2 126.0338 -0.36 + 128.0621 C10H8+ 2 128.0621 0.48 + 130.0654 C9H8N+ 2 130.0651 2.39 + 133.0451 C9H6F+ 1 133.0448 2.39 + 140.0491 C5H5FN4+ 2 140.0493 -0.96 + 145.0324 C9H4FN+ 1 145.0322 0.85 + 146.0403 C9H5FN+ 1 146.0401 1.39 + 157.0448 C11H6F+ 1 157.0448 0.26 + 158.0403 C10H5FN+ 1 158.0401 1.35 + 172.0558 C11H7FN+ 1 172.0557 0.64 + 234.0724 C16H9FN+ 1 234.0714 4.35 + 238.0652 C18H8N+ 2 238.0651 0.46 + 245.0635 C17H8FN+ 1 245.0635 -0.06 + 258.0706 C18H9FN+ 1 258.0714 -2.8 + 273.0832 C18H10FN2+ 1 273.0823 3.39 + 286.0901 C19H11FN2+ 1 286.0901 0.02 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 51.0229 2119329.5 250 + 65.0387 2668359 315 + 75.0231 3083101.2 364 + 77.0386 3421913.8 404 + 79.0542 1030072.8 121 + 83.0291 1794760.5 212 + 99.0229 2543178.2 300 + 103.054 1541263.9 182 + 107.029 2012367.5 237 + 113.0389 1403370.6 165 + 115.0542 8447746 999 + 117.0567 1529701.9 180 + 126.0338 2012035.5 237 + 128.0621 2990094.2 353 + 130.0654 1351006.6 159 + 133.0451 4812835.5 569 + 140.0491 1029302.8 121 + 145.0324 2571538.2 304 + 146.0403 2067793.4 244 + 157.0448 1351861.4 159 + 158.0403 3410235.2 403 + 172.0558 2684128.2 317 + 234.0724 1641980.5 194 + 238.0652 996137.9 117 + 245.0635 3134083.5 370 + 258.0706 7066957.5 835 + 273.0832 4133205 488 + 286.0901 1756785.5 207 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010609.txt b/Eawag/MSBNK-Eawag-EQ10010609.txt new file mode 100644 index 00000000000..d9b957cb785 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010609.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10010609 +RECORD_TITLE: BI-9321; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100106 +CH$NAME: BI-9321 +CH$NAME: [4-[5-(7-fluoroquinolin-4-yl)-1-methylimidazol-4-yl]-3,5-dimethylphenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H21FN4 +CH$EXACT_MASS: 360.175024892 +CH$SMILES: CN1C=NC(=C1C1=C2C=CC(F)=CC2=NC=C1)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C22H21FN4/c1-13-8-15(11-24)9-14(2)20(13)21-22(27(3)12-26-21)18-6-7-25-19-10-16(23)4-5-17(18)19/h4-10,12H,11,24H2,1-3H3 +CH$LINK: PUBCHEM CID:138115329 +CH$LINK: INCHIKEY WOAOENGFAAUUGT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.714 min +MS$FOCUSED_ION: BASE_PEAK 361.182 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1823 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ar4-9430000000-644b37bfc280fefd4770 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -2.71 + 65.0387 C5H5+ 2 65.0386 1.26 + 75.023 C6H3+ 2 75.0229 0.79 + 77.0387 C6H5+ 2 77.0386 1.57 + 83.0291 C5H4F+ 1 83.0292 -0.6 + 91.0543 C7H7+ 2 91.0542 1.09 + 99.0229 C8H3+ 2 99.0229 -0.26 + 103.0539 C3H6FN3+ 2 103.054 -1.05 + 107.029 C7H4F+ 1 107.0292 -1.12 + 113.039 C9H5+ 1 113.0386 3.4 + 128.0621 C10H8+ 2 128.0621 0.12 + 133.0446 C9H6F+ 1 133.0448 -1.28 + 140.0493 C5H5FN4+ 2 140.0493 0.46 + 145.0321 C9H4FN+ 1 145.0322 -0.72 + 158.0401 C10H5FN+ 1 158.0401 0.09 + 218.0534 C16H7F+ 1 218.0526 3.69 + 238.0656 C18H8N+ 2 238.0651 2.06 + 245.0641 C17H8FN+ 1 245.0635 2.49 + 258.0713 C18H9FN+ 1 258.0714 -0.32 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 51.0228 4470192 647 + 65.0387 3918523.2 567 + 75.023 6893114.5 999 + 77.0387 2362050.2 342 + 83.0291 1940190.1 281 + 91.0543 4914148 712 + 99.0229 4822243.5 698 + 103.0539 1525437.5 221 + 107.029 2903197 420 + 113.039 1492399.4 216 + 128.0621 2213997.2 320 + 133.0446 1761347.8 255 + 140.0493 1117848.6 162 + 145.0321 2138038.8 309 + 158.0401 3112844.8 451 + 218.0534 2564502 371 + 238.0656 2230458.2 323 + 245.0641 2492390.2 361 + 258.0713 3311846.2 479 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010701.txt b/Eawag/MSBNK-Eawag-EQ10010701.txt new file mode 100644 index 00000000000..b1b81112c28 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010701.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ10010701 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.407 min +MS$FOCUSED_ION: BASE_PEAK 366.2495 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.25 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0029000000-ffbdb81d8d30ccd699b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.1185 C7H14N3+ 1 140.1182 1.7 + 199.144 C10H19N2O2+ 1 199.1441 -0.7 + 227.1389 C11H19N2O3+ 1 227.139 -0.6 + 279.1818 C14H23N4O2+ 2 279.1816 1.05 + 366.2498 C18H32N5O3+ 1 366.25 -0.37 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 140.1185 3477556.2 4 + 199.144 39188316 46 + 227.1389 207335232 248 + 279.1818 13197936 15 + 366.2498 833224704 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010702.txt b/Eawag/MSBNK-Eawag-EQ10010702.txt new file mode 100644 index 00000000000..e2325d02d63 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010702.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10010702 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.407 min +MS$FOCUSED_ION: BASE_PEAK 366.2495 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.25 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0930000000-eec44967630a65afa2d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0962 C5H12N+ 1 86.0964 -2.53 + 88.0757 C4H10NO+ 1 88.0757 -0.39 + 114.0548 C5H8NO2+ 1 114.055 -1.04 + 123.0915 C7H11N2+ 1 123.0917 -1.05 + 140.1178 C7H14N3+ 1 140.1182 -2.87 + 199.144 C10H19N2O2+ 1 199.1441 -0.62 + 227.1389 C11H19N2O3+ 1 227.139 -0.53 + 279.1815 C14H23N4O2+ 2 279.1816 -0.15 + 366.2495 C18H32N5O3+ 1 366.25 -1.2 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 86.0962 4342556.5 6 + 88.0757 7177768.5 10 + 114.0548 41181528 58 + 123.0915 2652293.5 3 + 140.1178 5931574 8 + 199.144 701050496 999 + 227.1389 272969120 388 + 279.1815 43073508 61 + 366.2495 50633876 72 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010703.txt b/Eawag/MSBNK-Eawag-EQ10010703.txt new file mode 100644 index 00000000000..64e8c746f0c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010703.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10010703 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.407 min +MS$FOCUSED_ION: BASE_PEAK 366.2495 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.25 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ot-0900000000-19b1235d118f38cd1a48 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0286 C3H4NO+ 1 70.0287 -1.43 + 86.0962 C5H12N+ 1 86.0964 -2.18 + 88.0756 C4H10NO+ 1 88.0757 -0.74 + 112.0756 C6H10NO+ 1 112.0757 -0.96 + 114.0549 C5H8NO2+ 1 114.055 -0.51 + 123.0916 C7H11N2+ 1 123.0917 -0.24 + 199.1441 C10H19N2O2+ 1 199.1441 -0.24 + 209.1284 C11H17N2O2+ 1 209.1285 -0.11 + 227.1384 C11H19N2O3+ 2 227.139 -2.54 + 279.1809 C14H23N4O2+ 1 279.1816 -2.34 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 70.0286 18867990 43 + 86.0962 7209429.5 16 + 88.0756 17743178 40 + 112.0756 2528252 5 + 114.0549 367581024 842 + 123.0916 11451451 26 + 199.1441 435990624 999 + 209.1284 2877848.5 6 + 227.1384 12085597 27 + 279.1809 14562351 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010704.txt b/Eawag/MSBNK-Eawag-EQ10010704.txt new file mode 100644 index 00000000000..027c6177c28 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010704.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10010704 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.407 min +MS$FOCUSED_ION: BASE_PEAK 366.2495 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.25 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-1900000000-d597a78043d1fac6e761 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0287 C3H4NO+ 1 70.0287 -0.45 + 86.0964 C5H12N+ 1 86.0964 -0.32 + 88.0755 C4H10NO+ 1 88.0757 -2.21 + 112.0758 C6H10NO+ 1 112.0757 0.74 + 114.0549 C5H8NO2+ 1 114.055 -0.57 + 123.0916 C7H11N2+ 1 123.0917 -0.99 + 199.1441 C10H19N2O2+ 1 199.1441 -0.16 + 209.1286 C11H17N2O2+ 1 209.1285 0.48 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 70.0287 120974360 183 + 86.0964 4828108 7 + 88.0755 19006512 28 + 112.0758 6362146 9 + 114.0549 659731136 999 + 123.0916 18137784 27 + 199.1441 96685216 146 + 209.1286 4330458.5 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010705.txt b/Eawag/MSBNK-Eawag-EQ10010705.txt new file mode 100644 index 00000000000..dbbd4289002 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010705.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10010705 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.407 min +MS$FOCUSED_ION: BASE_PEAK 366.2495 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.25 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03k9-6900000000-e76b247148655239f73b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0698 C5H9+ 1 69.0699 -1.23 + 70.0287 C3H4NO+ 1 70.0287 -0.56 + 86.0963 C5H12N+ 1 86.0964 -1.29 + 88.0756 C4H10NO+ 1 88.0757 -1.08 + 112.0757 C6H10NO+ 1 112.0757 0.34 + 114.0549 C5H8NO2+ 1 114.055 -0.57 + 123.0919 C7H11N2+ 1 123.0917 1.68 + 199.1444 C10H19N2O2+ 1 199.1441 1.45 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 69.0698 4832073.5 10 + 70.0287 317307296 676 + 86.0963 3852953.5 8 + 88.0756 18018366 38 + 112.0757 2303813 4 + 114.0549 468306432 999 + 123.0919 12111970 25 + 199.1444 5612264 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010706.txt b/Eawag/MSBNK-Eawag-EQ10010706.txt new file mode 100644 index 00000000000..4d0c9855b43 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010706.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10010706 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.407 min +MS$FOCUSED_ION: BASE_PEAK 366.2495 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.25 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0229-9400000000-83524d705234b8cfe13e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.54 + 69.0697 C5H9+ 1 69.0699 -1.89 + 70.0287 C3H4NO+ 1 70.0287 -0.56 + 86.0965 C5H12N+ 1 86.0964 1.19 + 88.0757 C4H10NO+ 1 88.0757 -0.39 + 114.0549 C5H8NO2+ 1 114.055 -0.57 + 123.0914 C7H11N2+ 1 123.0917 -2.6 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 53.0385 2981675 7 + 69.0697 5801900.5 14 + 70.0287 395653952 999 + 86.0965 3171692.8 8 + 88.0757 9841634 24 + 114.0549 210436176 531 + 123.0914 8150523.5 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010707.txt b/Eawag/MSBNK-Eawag-EQ10010707.txt new file mode 100644 index 00000000000..c5dfe128801 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010707.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10010707 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.407 min +MS$FOCUSED_ION: BASE_PEAK 366.2495 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.25 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-ad1475755ff73274a0cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0384 C4H5+ 1 53.0386 -2.48 + 70.0287 C3H4NO+ 1 70.0287 -0.56 + 88.0759 C4H10NO+ 1 88.0757 2.03 + 114.0547 C5H8NO2+ 1 114.055 -2.38 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 53.0384 4011008.5 14 + 70.0287 268262016 999 + 88.0759 4762046.5 17 + 114.0547 14428557 53 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010708.txt b/Eawag/MSBNK-Eawag-EQ10010708.txt new file mode 100644 index 00000000000..1f034c05b75 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010708.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10010708 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.407 min +MS$FOCUSED_ION: BASE_PEAK 366.2495 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.25 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-d8514af87d85e2ef7bbf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.04 + 70.0287 C3H4NO+ 1 70.0287 -0.45 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 53.0386 3804301.5 38 + 70.0287 97839352 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010709.txt b/Eawag/MSBNK-Eawag-EQ10010709.txt new file mode 100644 index 00000000000..1036ad5fd52 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010709.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10010709 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.407 min +MS$FOCUSED_ION: BASE_PEAK 366.2495 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.25 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-fef87c6a0ec9a64affbd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.54 + 70.0287 C3H4NO+ 1 70.0287 -0.67 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 53.0385 3687161.2 136 + 70.0287 26912648 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010751.txt b/Eawag/MSBNK-Eawag-EQ10010751.txt new file mode 100644 index 00000000000..33ff633c1b3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010751.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10010751 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-393 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.396 min +MS$FOCUSED_ION: BASE_PEAK 364.2352 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.2354 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0009000000-e469999143bcbf1dc1d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 250.1559 C13H20N3O2- 1 250.1561 -0.61 + 337.2245 C17H29N4O3- 1 337.2245 -0.1 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 250.1559 2879362.2 33 + 337.2245 86932632 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010752.txt b/Eawag/MSBNK-Eawag-EQ10010752.txt new file mode 100644 index 00000000000..9ae8c816875 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010752.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10010752 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-393 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.396 min +MS$FOCUSED_ION: BASE_PEAK 364.2352 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.2354 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udr-0095000000-91e7b7cfac1a66025423 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 193.0862 C9H11N3O2- 2 193.0857 2.62 + 250.1561 C13H20N3O2- 1 250.1561 0.18 + 337.2245 C17H29N4O3- 1 337.2245 0.08 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 193.0862 752258.3 17 + 250.1561 43996708 999 + 337.2245 28132158 638 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010753.txt b/Eawag/MSBNK-Eawag-EQ10010753.txt new file mode 100644 index 00000000000..f7b14966de1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010753.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ10010753 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-393 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.396 min +MS$FOCUSED_ION: BASE_PEAK 364.2352 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.2354 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0490000000-a7c1bc02c332761eb550 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 193.0856 C9H11N3O2- 1 193.0857 -0.31 + 196.1455 C10H18N3O- 1 196.1455 -0.38 + 207.1131 C11H15N2O2- 2 207.1139 -3.65 + 250.156 C13H20N3O2- 1 250.1561 -0.31 + 337.2251 C17H29N4O3- 1 337.2245 1.62 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 193.0856 17020824 438 + 196.1455 1234829 31 + 207.1131 624546.2 16 + 250.156 38753552 999 + 337.2251 875683.4 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010754.txt b/Eawag/MSBNK-Eawag-EQ10010754.txt new file mode 100644 index 00000000000..ee4794842e9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010754.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ10010754 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-393 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.396 min +MS$FOCUSED_ION: BASE_PEAK 364.2352 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.2354 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0920000000-6988953dcb63ba0d6f36 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0505 C4H6N- 1 68.0506 -1.12 + 150.0432 C7H6N2O2- 1 150.0435 -1.82 + 193.0856 C9H11N3O2- 1 193.0857 -0.31 + 196.1453 C10H18N3O- 1 196.1455 -1 + 207.1137 C11H15N2O2- 1 207.1139 -0.78 + 250.156 C13H20N3O2- 1 250.1561 -0.43 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 68.0505 615466.9 25 + 150.0432 620702.8 25 + 193.0856 24129182 999 + 196.1453 857142 35 + 207.1137 733084.2 30 + 250.156 5285113.5 218 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010755.txt b/Eawag/MSBNK-Eawag-EQ10010755.txt new file mode 100644 index 00000000000..4bcb5d3d289 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010755.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10010755 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-393 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.396 min +MS$FOCUSED_ION: BASE_PEAK 364.2352 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.2354 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0900000000-44bf95f60157e4f697ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0507 C4H6N- 1 68.0506 1.35 + 150.0436 C7H6N2O2- 1 150.0435 0.82 + 193.0856 C9H11N3O2- 1 193.0857 -0.62 + 250.1561 C13H20N3O2- 1 250.1561 0.18 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 68.0507 442939.9 48 + 150.0436 957135.6 105 + 193.0856 9041844 999 + 250.1561 249270.3 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010756.txt b/Eawag/MSBNK-Eawag-EQ10010756.txt new file mode 100644 index 00000000000..a3b1326a018 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010756.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10010756 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-393 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.396 min +MS$FOCUSED_ION: BASE_PEAK 364.2352 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.2354 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-2900000000-1b4cb55af8aa23d74657 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0507 C4H6N- 1 68.0506 1.8 + 150.0436 C7H6N2O2- 1 150.0435 0.62 + 193.0858 C9H11N3O2- 1 193.0857 0.4 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 68.0507 702655.4 355 + 150.0436 582592.6 294 + 193.0858 1976124.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010757.txt b/Eawag/MSBNK-Eawag-EQ10010757.txt new file mode 100644 index 00000000000..45827dd05e0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010757.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10010757 +RECORD_TITLE: BI-1920; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100107 +CH$NAME: BI-1920 +CH$NAME: (S)-N-[1-[(4-Cyano-1-methyl-4-piperidyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31N5O3 +CH$EXACT_MASS: 365.242689852 +CH$SMILES: CN1CCC(CC1)(NC(=O)[C@@H](NC(=O)N1CCOCC1)C(C)(C)C)C#N +CH$IUPAC: InChI=1S/C18H31N5O3/c1-17(2,3)14(20-16(25)23-9-11-26-12-10-23)15(24)21-18(13-19)5-7-22(4)8-6-18/h14H,5-12H2,1-4H3,(H,20,25)(H,21,24)/t14-/m1/s1 +CH$LINK: PUBCHEM CID:171350399 +CH$LINK: INCHIKEY ZJHRRAJHJNQDON-CQSZACIVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-393 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.396 min +MS$FOCUSED_ION: BASE_PEAK 364.2352 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.2354 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-30b886388b6528e86520 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0507 C4H6N- 1 68.0506 2.13 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 68.0507 209179.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010901.txt b/Eawag/MSBNK-Eawag-EQ10010901.txt new file mode 100644 index 00000000000..6e72c15d41e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010901.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ10010901 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000090000-875e77763eab7377d4e0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 174.0547 C10H8NO2+ 2 174.055 -1.38 + 230.1176 C14H16NO2+ 3 230.1176 -0.01 + 275.0844 C14H15N2O2S+ 2 275.0849 -1.84 + 293.0956 C14H17N2O3S+ 3 293.0954 0.7 + 522.2055 C28H32N3O5S+ 1 522.2057 -0.5 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 174.0547 17034010 19 + 230.1176 14889303 17 + 275.0844 24755360 28 + 293.0956 36197124 41 + 522.2055 869935744 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010902.txt b/Eawag/MSBNK-Eawag-EQ10010902.txt new file mode 100644 index 00000000000..67e7bd1ac96 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010902.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10010902 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00b9-0690000000-8395e77901ffb7f6f359 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0731 C7H9N+ 2 107.073 1.63 + 130.0649 C9H8N+ 2 130.0651 -2.07 + 134.0835 C8H10N2+ 1 134.0838 -2.4 + 174.0548 C10H8NO2+ 3 174.055 -0.85 + 175.0581 C5H9N3O4+ 2 175.0588 -3.65 + 176.0705 C10H10NO2+ 3 176.0706 -0.55 + 186.1272 C13H16N+ 2 186.1277 -2.62 + 212.1069 C14H14NO+ 3 212.107 -0.2 + 230.1174 C14H16NO2+ 3 230.1176 -0.74 + 275.0848 C14H15N2O2S+ 2 275.0849 -0.39 + 276.0874 C14H14NO5+ 1 276.0866 2.8 + 293.0953 C14H17N2O3S+ 3 293.0954 -0.55 + 315.1164 C17H19N2O2S+ 2 315.1162 0.76 + 317.1312 C17H21N2O2S+ 2 317.1318 -2.02 + 522.2062 C28H32N3O5S+ 1 522.2057 0.9 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 107.0731 2766454.8 6 + 130.0649 7752195 17 + 134.0835 6938513.5 15 + 174.0548 390694496 896 + 175.0581 11901816 27 + 176.0705 5276492 12 + 186.1272 3589809.2 8 + 212.1069 6003811 13 + 230.1174 98103344 225 + 275.0848 435236736 999 + 276.0874 18276554 41 + 293.0953 34763448 79 + 315.1164 4096707.8 9 + 317.1312 7546112.5 17 + 522.2062 14166480 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010903.txt b/Eawag/MSBNK-Eawag-EQ10010903.txt new file mode 100644 index 00000000000..1a9b041ea1a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010903.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ10010903 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0920000000-609d15ed002533a00c45 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.065 C7H8N+ 1 106.0651 -0.75 + 107.0729 C7H9N+ 1 107.073 -0.8 + 116.0491 C8H6N+ 2 116.0495 -3.01 + 117.0573 C8H7N+ 1 117.0573 -0.36 + 130.0652 C9H8N+ 2 130.0651 0.39 + 132.0681 C8H8N2+ 1 132.0682 -0.73 + 133.0759 C8H9N2+ 1 133.076 -0.83 + 134.0838 C8H10N2+ 1 134.0838 -0.47 + 145.0765 C9H9N2+ 2 145.076 2.94 + 174.0549 C10H8NO2+ 3 174.055 -0.59 + 175.0585 C5H9N3O4+ 1 175.0588 -1.39 + 176.0706 C10H10NO2+ 3 176.0706 -0.2 + 186.1281 C13H16N+ 2 186.1277 2.05 + 230.1175 C14H16NO2+ 3 230.1176 -0.41 + 275.0849 C14H15N2O2S+ 2 275.0849 -0.06 + 276.0879 C14H14NO5+ 1 276.0866 4.57 + 315.1161 C17H19N2O2S+ 2 315.1162 -0.21 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 106.065 4435600.5 7 + 107.0729 107014048 187 + 116.0491 1982506.5 3 + 117.0573 3527200 6 + 130.0652 24323264 42 + 132.0681 4594276 8 + 133.0759 33671480 58 + 134.0838 74568952 130 + 145.0765 3638767.8 6 + 174.0549 570842496 999 + 175.0585 13907710 24 + 176.0706 6009246 10 + 186.1281 3360595.5 5 + 230.1175 27459308 48 + 275.0849 238602528 417 + 276.0879 7970668 13 + 315.1161 4472878 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010904.txt b/Eawag/MSBNK-Eawag-EQ10010904.txt new file mode 100644 index 00000000000..e6baf78707b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010904.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ10010904 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05fr-0900000000-0310d4c1a5a0f4ef37b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.0543 C8H7+ 1 103.0542 0.49 + 106.0651 C7H8N+ 1 106.0651 -0.53 + 107.0729 C7H9N+ 1 107.073 -0.51 + 108.0765 C2H10N3O2+ 1 108.0768 -2.66 + 116.0496 C8H6N+ 1 116.0495 0.94 + 117.0573 C8H7N+ 1 117.0573 0.16 + 118.065 C8H8N+ 2 118.0651 -0.67 + 128.0491 C9H6N+ 2 128.0495 -3.19 + 130.0651 C9H8N+ 2 130.0651 -0.43 + 132.068 C8H8N2+ 1 132.0682 -1.53 + 133.076 C8H9N2+ 1 133.076 -0.37 + 134.0601 C8H8NO+ 2 134.06 0.37 + 134.0837 C8H10N2+ 1 134.0838 -0.92 + 145.0759 C9H9N2+ 1 145.076 -0.53 + 146.0598 C9H8NO+ 2 146.06 -1.62 + 156.0445 C10H6NO+ 2 156.0444 0.86 + 174.0549 C10H8NO2+ 3 174.055 -0.5 + 175.0585 C5H9N3O4+ 1 175.0588 -1.21 + 212.1069 C14H14NO+ 3 212.107 -0.49 + 275.0848 C14H15N2O2S+ 2 275.0849 -0.39 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 103.0543 6367142 12 + 106.0651 20319746 39 + 107.0729 269098208 519 + 108.0765 4800702.5 9 + 116.0496 5668068.5 10 + 117.0573 8729135 16 + 118.065 3977638.5 7 + 128.0491 7962094 15 + 130.0651 87292272 168 + 132.068 9258145 17 + 133.076 46657360 90 + 134.0601 5760786 11 + 134.0837 39951984 77 + 145.0759 4168768.8 8 + 146.0598 2137759.5 4 + 156.0445 1870186.9 3 + 174.0549 517848352 999 + 175.0585 16099612 31 + 212.1069 9156414 17 + 275.0848 24700912 47 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010905.txt b/Eawag/MSBNK-Eawag-EQ10010905.txt new file mode 100644 index 00000000000..10632d61578 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010905.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10010905 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ac0-0900000000-3d8b52b8df798c2ed820 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0388 C6H5+ 1 77.0386 2.37 + 79.0544 C6H7+ 1 79.0542 2.11 + 95.0491 C6H7O+ 1 95.0491 -0.23 + 103.0541 C8H7+ 1 103.0542 -0.99 + 106.065 C7H8N+ 1 106.0651 -1.18 + 107.0729 C7H9N+ 1 107.073 -0.72 + 116.0494 C8H6N+ 2 116.0495 -0.84 + 117.0572 C8H7N+ 2 117.0573 -0.82 + 118.0649 C8H8N+ 2 118.0651 -1.7 + 128.0493 C9H6N+ 2 128.0495 -1.29 + 129.057 C9H7N+ 2 129.0573 -2.45 + 130.065 C9H8N+ 2 130.0651 -0.66 + 131.0696 C4H9N3O2+ 1 131.0689 4.9 + 132.0684 C8H8N2+ 2 132.0682 1.7 + 133.0759 C8H9N2+ 1 133.076 -1.17 + 134.0598 C8H8NO+ 2 134.06 -1.56 + 134.0841 C8H10N2+ 2 134.0838 1.81 + 146.0598 C9H8NO+ 2 146.06 -1.94 + 156.0445 C10H6NO+ 3 156.0444 0.47 + 174.0548 C10H8NO2+ 3 174.055 -0.85 + 175.0582 C5H9N3O4+ 2 175.0588 -3.04 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 77.0388 3927786.2 12 + 79.0544 3123437.2 10 + 95.0491 3215611.2 10 + 103.0541 34267904 110 + 106.065 56882984 183 + 107.0729 259801776 839 + 116.0494 11621711 37 + 117.0572 13671764 44 + 118.0649 6836764 22 + 128.0493 33811352 109 + 129.057 3815095.2 12 + 130.065 216010448 697 + 131.0696 3582181.5 11 + 132.0684 11850097 38 + 133.0759 29457824 95 + 134.0598 7806326 25 + 134.0841 8698244 28 + 146.0598 10308526 33 + 156.0445 4646854 15 + 174.0548 309220736 999 + 175.0582 6619437 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010906.txt b/Eawag/MSBNK-Eawag-EQ10010906.txt new file mode 100644 index 00000000000..75ee222776b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010906.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ10010906 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a59-0900000000-db766eef662dc4c06fe0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -1 + 79.0543 C6H7+ 1 79.0542 0.57 + 89.0385 C7H5+ 1 89.0386 -1.27 + 91.0542 C7H7+ 1 91.0542 -0.41 + 95.049 C6H7O+ 1 95.0491 -1.03 + 102.0464 C8H6+ 1 102.0464 -0.12 + 103.0542 C8H7+ 1 103.0542 -0.7 + 105.0447 C6H5N2+ 1 105.0447 -0.52 + 106.0651 C7H8N+ 1 106.0651 -0.67 + 107.0729 C7H9N+ 1 107.073 -0.23 + 116.0494 C8H6N+ 1 116.0495 -0.38 + 117.0572 C8H7N+ 2 117.0573 -1.01 + 118.0651 C8H8N+ 2 118.0651 -0.6 + 128.0495 C9H6N+ 2 128.0495 -0.1 + 129.0572 C9H7N+ 2 129.0573 -0.68 + 130.0651 C9H8N+ 2 130.0651 -0.54 + 131.0685 C4H9N3O2+ 1 131.0689 -3.37 + 132.0681 C8H8N2+ 1 132.0682 -1.07 + 133.076 C8H9N2+ 1 133.076 -0.48 + 134.0597 H12N3O3S+ 2 134.0594 2.04 + 146.0601 C9H8NO+ 2 146.06 0.67 + 156.0441 C10H6NO+ 2 156.0444 -2.17 + 174.0548 C10H8NO2+ 3 174.055 -0.68 + 175.0584 C5H9N3O4+ 2 175.0588 -2 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 77.0385 17846854 77 + 79.0543 4644794.5 20 + 89.0385 4244876 18 + 91.0542 3613590.5 15 + 95.049 14623637 63 + 102.0464 3616270.5 15 + 103.0542 78791384 342 + 105.0447 5561974.5 24 + 106.0651 100330168 436 + 107.0729 172982976 751 + 116.0494 9209029 40 + 117.0572 9057728 39 + 118.0651 6658182.5 28 + 128.0495 59889148 260 + 129.0572 9566923 41 + 130.0651 229870224 999 + 131.0685 5833061.5 25 + 132.0681 10771935 46 + 133.076 19964830 86 + 134.0597 6644788 28 + 146.0601 13309561 57 + 156.0441 4713419.5 20 + 174.0548 98868352 429 + 175.0584 4102331.8 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010907.txt b/Eawag/MSBNK-Eawag-EQ10010907.txt new file mode 100644 index 00000000000..24459eeec95 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010907.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ10010907 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0pdi-3900000000-34fe591cf0816d7017de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 1.61 + 75.0229 C6H3+ 1 75.0229 -0.83 + 77.0385 C6H5+ 1 77.0386 -0.7 + 78.0465 C6H6+ 1 78.0464 1.31 + 79.0541 C6H7+ 1 79.0542 -1.65 + 80.0497 C5H6N+ 1 80.0495 2.54 + 89.0385 C7H5+ 1 89.0386 -0.93 + 90.0464 C7H6+ 1 90.0464 0.14 + 91.0542 C7H7+ 1 91.0542 -0.25 + 94.0413 C6H6O+ 1 94.0413 0.33 + 95.0491 C6H7O+ 1 95.0491 -0.55 + 101.0386 C8H5+ 1 101.0386 0.39 + 102.0463 C8H6+ 1 102.0464 -1.02 + 103.0541 C8H7+ 1 103.0542 -0.84 + 104.0496 C7H6N+ 1 104.0495 1.63 + 105.0446 C6H5N2+ 1 105.0447 -1.18 + 106.065 C7H8N+ 1 106.0651 -0.75 + 107.073 C7H9N+ 1 107.073 0.63 + 116.0495 C8H6N+ 1 116.0495 0.22 + 117.0572 C8H7N+ 2 117.0573 -0.62 + 118.065 C8H8N+ 2 118.0651 -0.93 + 119.0491 C8H7O+ 1 119.0491 -0.47 + 128.0494 C9H6N+ 2 128.0495 -0.93 + 129.0443 C8H5N2+ 1 129.0447 -3.37 + 129.0571 C9H7N+ 2 129.0573 -1.27 + 130.0651 C9H8N+ 2 130.0651 -0.43 + 132.068 C8H8N2+ 1 132.0682 -1.3 + 133.076 C8H9N2+ 1 133.076 -0.48 + 146.0601 C9H8NO+ 2 146.06 0.67 + 174.0552 C10H8NO2+ 2 174.055 1.34 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 65.0387 1412234.6 9 + 75.0229 3625298.5 25 + 77.0385 76119840 537 + 78.0465 2570906 18 + 79.0541 12174795 85 + 80.0497 1597936.2 11 + 89.0385 15808176 111 + 90.0464 6808023.5 48 + 91.0542 12519631 88 + 94.0413 2157997.8 15 + 95.0491 55055752 388 + 101.0386 5851122 41 + 102.0463 17882052 126 + 103.0541 97030376 684 + 104.0496 3118509.8 22 + 105.0446 19441142 137 + 106.065 141598096 999 + 107.073 45300288 319 + 116.0495 5112597.5 36 + 117.0572 12131666 85 + 118.065 6112921.5 43 + 119.0491 4397348 31 + 128.0494 59480136 419 + 129.0443 4651856 32 + 129.0571 22359164 157 + 130.0651 83106608 586 + 132.068 5034852 35 + 133.076 6813702 48 + 146.0601 10587472 74 + 174.0552 5661016 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010908.txt b/Eawag/MSBNK-Eawag-EQ10010908.txt new file mode 100644 index 00000000000..f547034c4f5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010908.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ10010908 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-056r-9800000000-d80ed2ddf15798279a5d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.023 C5H3+ 1 63.0229 0.5 + 65.0386 C5H5+ 1 65.0386 0.91 + 67.0418 C4H5N+ 1 67.0417 2.41 + 75.0229 C6H3+ 1 75.0229 -0.43 + 76.0308 C6H4+ 1 76.0308 0.34 + 77.0385 C6H5+ 1 77.0386 -0.51 + 78.0337 C5H4N+ 1 78.0338 -1.3 + 78.0465 C6H6+ 1 78.0464 1.11 + 79.0542 C6H7+ 1 79.0542 0.08 + 80.0494 C5H6N+ 1 80.0495 -0.89 + 89.0385 C7H5+ 1 89.0386 -0.42 + 90.0464 C7H6+ 1 90.0464 0.39 + 91.0542 C7H7+ 1 91.0542 -0.25 + 94.0412 C6H6O+ 1 94.0413 -1.38 + 95.0491 C6H7O+ 1 95.0491 -0.79 + 101.0388 C8H5+ 1 101.0386 2.5 + 102.0336 C7H4N+ 1 102.0338 -1.96 + 102.0464 C8H6+ 1 102.0464 -0.5 + 103.0542 C8H7+ 1 103.0542 0.05 + 104.0497 C7H6N+ 2 104.0495 1.85 + 105.0448 C6H5N2+ 1 105.0447 0.49 + 106.0651 C7H8N+ 1 106.0651 -0.53 + 116.0494 C8H6N+ 1 116.0495 -0.31 + 117.0572 C8H7N+ 2 117.0573 -1.01 + 128.0496 C9H6N+ 2 128.0495 0.74 + 129.0447 C8H5N2+ 1 129.0447 -0.18 + 129.0574 C9H7N+ 2 129.0573 0.98 + 130.0654 C9H8N+ 2 130.0651 1.8 + 132.0681 C8H8N2+ 1 132.0682 -0.73 + 133.0764 C8H9N2+ 2 133.076 2.61 + 146.0597 C9H8NO+ 2 146.06 -2.04 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 63.023 5943236.5 43 + 65.0386 11210811 82 + 67.0418 3758622 27 + 75.0229 17704092 129 + 76.0308 3402543.2 24 + 77.0385 135196992 989 + 78.0337 2032845.1 14 + 78.0465 7929233.5 58 + 79.0542 23167750 169 + 80.0494 7693806 56 + 89.0385 26486256 193 + 90.0464 10742443 78 + 91.0542 14277226 104 + 94.0412 3701557.2 27 + 95.0491 90053216 658 + 101.0388 14380493 105 + 102.0336 2577578.5 18 + 102.0464 40501148 296 + 103.0542 35674696 261 + 104.0497 5121917 37 + 105.0448 28318356 207 + 106.0651 136530784 999 + 116.0494 3739950.5 27 + 117.0572 8727665 63 + 128.0496 31470610 230 + 129.0447 8160005 59 + 129.0574 13251792 96 + 130.0654 18408640 134 + 132.0681 2294040 16 + 133.0764 1764098.2 12 + 146.0597 4419015 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010909.txt b/Eawag/MSBNK-Eawag-EQ10010909.txt new file mode 100644 index 00000000000..d57ada7faaa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010909.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ10010909 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 522.2051 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2057 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-056s-9400000000-1bbef428e7aea27ed4fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.17 + 65.0384 C5H5+ 1 65.0386 -2.14 + 67.0416 C4H5N+ 1 67.0417 -1.12 + 75.0229 C6H3+ 1 75.0229 -0.63 + 76.0309 C6H4+ 1 76.0308 1.44 + 77.0385 C6H5+ 1 77.0386 -0.51 + 78.034 C5H4N+ 1 78.0338 1.74 + 78.0467 C6H6+ 1 78.0464 3.65 + 79.0542 C6H7+ 1 79.0542 0.18 + 80.0495 C5H6N+ 1 80.0495 0.83 + 89.0385 C7H5+ 1 89.0386 -0.33 + 90.0463 C7H6+ 1 90.0464 -0.96 + 91.0545 C7H7+ 1 91.0542 2.52 + 94.0413 C6H6O+ 1 94.0413 -0.32 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 96.0444 C5H6NO+ 1 96.0444 -0.1 + 101.0387 C8H5+ 1 101.0386 1.52 + 102.0338 C7H4N+ 1 102.0338 -0.02 + 102.0463 C8H6+ 1 102.0464 -0.87 + 103.0543 C8H7+ 1 103.0542 1.08 + 104.0498 C7H6N+ 2 104.0495 2.73 + 105.0447 C6H5N2+ 1 105.0447 -0.09 + 106.0651 C7H8N+ 1 106.0651 -0.46 + 117.0574 C8H7N+ 2 117.0573 1.01 + 119.0489 C8H7O+ 2 119.0491 -1.75 + 128.0497 C9H6N+ 2 128.0495 1.57 + 129.0449 C8H5N2+ 2 129.0447 1.47 + 129.057 C9H7N+ 2 129.0573 -2.57 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 63.0229 12940371 148 + 65.0384 11523518 131 + 67.0416 2866823.5 32 + 75.0229 31382330 359 + 76.0309 10239894 117 + 77.0385 87262848 999 + 78.034 2657946 30 + 78.0467 6463274.5 73 + 79.0542 18011872 206 + 80.0495 5127875.5 58 + 89.0385 23683372 271 + 90.0463 4080829.8 46 + 91.0545 6554990.5 75 + 94.0413 4774353.5 54 + 95.0491 68482536 783 + 96.0444 2356192.8 26 + 101.0387 4435761.5 50 + 102.0338 3006211.5 34 + 102.0463 28169602 322 + 103.0543 5555458.5 63 + 104.0498 3612453.2 41 + 105.0447 23146954 264 + 106.0651 51389080 588 + 117.0574 3211493 36 + 119.0489 3257840.8 37 + 128.0497 10011126 114 + 129.0449 2746886.5 31 + 129.057 2629994 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010951.txt b/Eawag/MSBNK-Eawag-EQ10010951.txt new file mode 100644 index 00000000000..39147eb4e5d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010951.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10010951 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 520.1912 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000090000-d2c57203f5525c71d946 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 520.1914 C28H30N3O5S- 1 520.1912 0.44 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 520.1914 114025208 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010952.txt b/Eawag/MSBNK-Eawag-EQ10010952.txt new file mode 100644 index 00000000000..07f142d20c5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010952.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10010952 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 520.1912 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000090000-709d74e85c8435c41be4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0018 C6H5O2S- 1 141.0016 1.51 + 160.0403 C9H6NO2- 2 160.0404 -0.86 + 260.0394 C13H10NO3S- 1 260.0387 2.67 + 520.1915 C28H30N3O5S- 1 520.1912 0.56 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 141.0018 1185012.4 10 + 160.0403 749197.2 6 + 260.0394 838302.3 7 + 520.1915 109706760 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010953.txt b/Eawag/MSBNK-Eawag-EQ10010953.txt new file mode 100644 index 00000000000..806f29361da --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010953.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ10010953 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 520.1912 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03k9-0790070000-b76ed19b6ca8f2847b44 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9627 O2S- 1 63.9624 3.32 + 93.0344 C6H5O- 1 93.0346 -1.6 + 116.0504 C8H6N- 2 116.0506 -1.21 + 120.0455 C7H6NO- 1 120.0455 0.12 + 141.0015 C6H5O2S- 1 141.0016 -0.44 + 142.0048 CH6N2O4S- 2 142.0054 -4 + 160.0404 C9H6NO2- 3 160.0404 0.1 + 182.9998 C7H5NO3S- 1 182.9996 1.36 + 196.0765 C13H10NO- 2 196.0768 -1.51 + 232.0435 C12H10NO2S- 1 232.0438 -1.07 + 258.0589 C14H12NO2S- 1 258.0594 -1.85 + 260.0387 C13H10NO3S- 2 260.0387 -0.14 + 271.055 C14H11N2O2S- 2 271.0547 1.25 + 291.0798 C20H9N3- 2 291.0802 -1.43 + 303.0809 C15H15N2O3S- 3 303.0809 -0.08 + 331.1117 C23H13N3- 3 331.1115 0.75 + 520.1915 C28H30N3O5S- 1 520.1912 0.68 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 63.9627 287450.2 10 + 93.0344 223238.6 8 + 116.0504 2010743.2 72 + 120.0455 3513327.5 127 + 141.0015 15161808 548 + 142.0048 566405.9 20 + 160.0404 5652123.5 204 + 182.9998 241024.7 8 + 196.0765 975383.9 35 + 232.0435 1895944.5 68 + 258.0589 1955901.8 70 + 260.0387 27594536 999 + 271.055 236416.9 8 + 291.0798 823790.6 29 + 303.0809 1236514.5 44 + 331.1117 1947014.9 70 + 520.1915 27324318 989 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010954.txt b/Eawag/MSBNK-Eawag-EQ10010954.txt new file mode 100644 index 00000000000..cfac7c001cc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010954.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ10010954 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 520.1912 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0390000000-fcd0bc10581183b8a4dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.32 + 92.0507 C6H6N- 1 92.0506 1.2 + 93.0345 C6H5O- 1 93.0346 -1.03 + 116.0506 C8H6N- 1 116.0506 -0.03 + 120.0454 C7H6NO- 1 120.0455 -1.09 + 141.0015 C6H5O2S- 1 141.0016 -0.65 + 160.0403 C9H6NO2- 3 160.0404 -0.67 + 168.0821 C12H10N- 2 168.0819 1.43 + 196.0766 C13H10NO- 3 196.0768 -0.81 + 232.0439 C12H10NO2S- 1 232.0438 0.44 + 258.0595 C14H12NO2S- 1 258.0594 0.16 + 260.0387 C13H10NO3S- 2 260.0387 -0.14 + 261.042 C8H11N3O5S- 2 261.0425 -1.73 + 271.0547 C14H11N2O2S- 2 271.0547 0.12 + 274.0542 C14H12NO3S- 2 274.0543 -0.55 + 291.0803 C20H9N3- 3 291.0802 0.46 + 303.081 C15H15N2O3S- 3 303.0809 0.22 + 331.1112 C23H13N3- 3 331.1115 -0.82 + 520.1895 C28H30N3O5S- 1 520.1912 -3.19 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 63.9624 1039366.9 22 + 92.0507 161150.7 3 + 93.0345 668399.6 14 + 116.0506 4230109.5 91 + 120.0454 3368304 73 + 141.0015 12626350 273 + 160.0403 2537055.2 55 + 168.0821 450542.1 9 + 196.0766 2917507.8 63 + 232.0439 480359.6 10 + 258.0595 6285476 136 + 260.0387 46066096 999 + 261.042 3781598.2 82 + 271.0547 702671.2 15 + 274.0542 1471885 31 + 291.0803 464030.1 10 + 303.081 433035 9 + 331.1112 1528846.8 33 + 520.1895 324000.2 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010955.txt b/Eawag/MSBNK-Eawag-EQ10010955.txt new file mode 100644 index 00000000000..cf03c849dc2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010955.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ10010955 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 520.1912 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-1890000000-47a1947120aaa8c30ca8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.22 + 91.0425 C6H5N- 1 91.0427 -3.17 + 92.0506 C6H6N- 1 92.0506 0.29 + 93.0345 C6H5O- 1 93.0346 -1.35 + 116.0506 C8H6N- 1 116.0506 -0.16 + 117.0581 C8H7N- 2 117.0584 -2.63 + 118.0661 C8H8N- 2 118.0662 -1.45 + 119.0377 C7H5NO- 1 119.0377 -0.01 + 120.0456 C7H6NO- 2 120.0455 0.76 + 141.0016 C6H5O2S- 1 141.0016 0 + 160.0405 C9H6NO2- 3 160.0404 0.76 + 166.066 C12H8N- 2 166.0662 -1.36 + 168.0817 C12H10N- 2 168.0819 -1.02 + 169.0659 C12H9O- 2 169.0659 -0.05 + 182.9997 C7H5NO3S- 1 182.9996 0.7 + 192.0822 C14H10N- 2 192.0819 1.77 + 194.0614 C13H8NO- 3 194.0611 1.2 + 194.0965 C6H16N3O2S- 1 194.0969 -2.17 + 196.0766 C13H10NO- 3 196.0768 -1.04 + 258.0595 C14H12NO2S- 1 258.0594 0.16 + 260.0386 C13H10NO3S- 2 260.0387 -0.26 + 261.042 C8H11N3O5S- 2 261.0425 -1.96 + 271.0537 C14H11N2O2S- 1 271.0547 -3.59 + 274.0547 C14H12NO3S- 2 274.0543 1.46 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 63.9625 2663195 90 + 91.0425 153188.3 5 + 92.0506 413953 14 + 93.0345 1417830.8 48 + 116.0506 5353529.5 181 + 117.0581 453777.2 15 + 118.0661 547676.1 18 + 119.0377 2634361.8 89 + 120.0456 5520785 187 + 141.0016 7940716 269 + 160.0405 631447 21 + 166.066 553688.6 18 + 168.0817 444964 15 + 169.0659 450688 15 + 182.9997 221386.5 7 + 192.0822 223757.7 7 + 194.0614 2527363.5 85 + 194.0965 1514890.4 51 + 196.0766 5956798 202 + 258.0595 5662756 192 + 260.0386 29420934 999 + 261.042 2032751.6 69 + 271.0537 187612.3 6 + 274.0547 878996.4 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010956.txt b/Eawag/MSBNK-Eawag-EQ10010956.txt new file mode 100644 index 00000000000..d596ab1fd40 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010956.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ10010956 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 520.1912 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-044l-1920000000-59e44411b9179f4fac5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.38 + 91.043 C6H5N- 2 91.0427 3.03 + 92.051 C6H6N- 2 92.0506 4.6 + 93.0345 C6H5O- 1 93.0346 -0.7 + 116.0505 C8H6N- 1 116.0506 -0.49 + 117.0585 C8H7N- 1 117.0584 0.76 + 118.0663 C8H8N- 1 118.0662 0.36 + 119.0376 C7H5NO- 1 119.0377 -0.72 + 120.0455 C7H6NO- 1 120.0455 -0.01 + 141.0015 C6H5O2S- 1 141.0016 -0.44 + 166.0659 C12H8N- 2 166.0662 -2 + 168.0819 C12H10N- 3 168.0819 -0.11 + 169.066 C12H9O- 2 169.0659 0.4 + 182.9989 C7H5NO3S- 1 182.9996 -3.72 + 192.0819 C14H10N- 3 192.0819 -0.06 + 194.0612 C13H8NO- 3 194.0611 0.49 + 194.096 C6H16N3O2S- 1 194.0969 -4.37 + 196.0768 C13H10NO- 3 196.0768 0.13 + 258.0592 C14H12NO2S- 1 258.0594 -1.02 + 260.0386 C13H10NO3S- 2 260.0387 -0.26 + 261.042 C8H11N3O5S- 2 261.0425 -1.85 + 274.0551 C14H12NO3S- 1 274.0543 2.79 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 63.9624 3553129.2 387 + 91.043 178904.4 19 + 92.051 444689.4 48 + 93.0345 2363097 257 + 116.0505 5208805.5 568 + 117.0585 1360677.1 148 + 118.0663 1791686 195 + 119.0376 5622964 613 + 120.0455 7676165 837 + 141.0015 3449651.5 376 + 166.0659 905853.2 98 + 168.0819 371876.5 40 + 169.066 396981.5 43 + 182.9989 248316.1 27 + 192.0819 681959.3 74 + 194.0612 4755242.5 518 + 194.096 1578362.8 172 + 196.0768 4070774 443 + 258.0592 1833978.4 200 + 260.0386 9159916 999 + 261.042 711561.8 77 + 274.0551 340433.1 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010957.txt b/Eawag/MSBNK-Eawag-EQ10010957.txt new file mode 100644 index 00000000000..ab936562ce8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010957.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10010957 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 520.1912 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01bc-3900000000-de9e2c2c2e50f6c87067 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.5 + 92.0505 C6H6N- 1 92.0506 -1.04 + 93.0346 C6H5O- 1 93.0346 -0.29 + 116.0505 C8H6N- 1 116.0506 -0.36 + 117.0585 C8H7N- 2 117.0584 1.15 + 118.0298 C7H4NO- 1 118.0298 -0.66 + 118.0662 C8H8N- 1 118.0662 0.04 + 119.0377 C7H5NO- 1 119.0377 0.18 + 120.0455 C7H6NO- 1 120.0455 -0.13 + 141.0013 C6H5O2S- 1 141.0016 -2.17 + 165.0589 C12H7N- 2 165.0584 2.77 + 166.0662 C12H8N- 3 166.0662 -0.44 + 192.0819 C14H10N- 3 192.0819 0.02 + 194.0611 C13H8NO- 3 194.0611 0.02 + 260.0397 C13H10NO3S- 1 260.0387 3.85 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 63.9624 4916050.5 808 + 92.0505 810964.7 133 + 93.0346 2436723.5 400 + 116.0505 3189349.8 524 + 117.0585 965636.4 158 + 118.0298 1029900.2 169 + 118.0662 2394204.2 393 + 119.0377 1887780.1 310 + 120.0455 6071974.5 999 + 141.0013 688715 113 + 165.0589 353180.3 58 + 166.0662 824725.4 135 + 192.0819 627870.1 103 + 194.0611 2985264.8 491 + 260.0397 178791.3 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010958.txt b/Eawag/MSBNK-Eawag-EQ10010958.txt new file mode 100644 index 00000000000..e949fc0e233 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010958.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10010958 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 520.1912 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03xu-9800000000-b580fdd3f74765e9d9c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.14 + 65.0397 C5H5- 1 65.0397 0.62 + 92.0505 C6H6N- 1 92.0506 -1.12 + 93.0345 C6H5O- 1 93.0346 -0.53 + 116.0505 C8H6N- 2 116.0506 -0.95 + 118.0299 C7H4NO- 1 118.0298 0.82 + 118.066 C8H8N- 2 118.0662 -1.9 + 120.0454 C7H6NO- 1 120.0455 -0.7 + 165.0586 C12H7N- 2 165.0584 1.2 + 166.0665 C12H8N- 2 166.0662 1.95 + 194.0611 C13H8NO- 3 194.0611 -0.14 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 63.9624 4870687.5 999 + 65.0397 247077.2 50 + 92.0505 766020.8 157 + 93.0345 1573652.4 322 + 116.0505 1672807.2 343 + 118.0299 1160689.9 238 + 118.066 1124059.5 230 + 120.0454 1765405.5 362 + 165.0586 475309.2 97 + 166.0665 431873.7 88 + 194.0611 513874.7 105 +// diff --git a/Eawag/MSBNK-Eawag-EQ10010959.txt b/Eawag/MSBNK-Eawag-EQ10010959.txt new file mode 100644 index 00000000000..9b6e0fb4e34 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10010959.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10010959 +RECORD_TITLE: BI-2800; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100109 +CH$NAME: BI-2800 +CH$NAME: 1-{3-[(R)-2-[3-(phenylsulphonylamino)-phenyl]-2-hydroxy-ethylamino]-3-methyl-butyl}-1H-indole-5-carboxylic acid +CH$NAME: 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]indole-5-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H31N3O5S +CH$EXACT_MASS: 521.198442092 +CH$SMILES: CC(C)(CCN1C=CC2=C1C=CC(=C2)C(O)=O)NC[C@H](O)C1=CC(NS(=O)(=O)C2=CC=CC=C2)=CC=C1 +CH$IUPAC: InChI=1S/C28H31N3O5S/c1-28(2,14-16-31-15-13-20-17-22(27(33)34)11-12-25(20)31)29-19-26(32)21-7-6-8-23(18-21)30-37(35,36)24-9-4-3-5-10-24/h3-13,15,17-18,26,29-30,32H,14,16,19H2,1-2H3,(H,33,34)/t26-/m0/s1 +CH$LINK: PUBCHEM CID:16660493 +CH$LINK: INCHIKEY ZCDOBSPXKGOBOI-SANMLTNESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.014 min +MS$FOCUSED_ION: BASE_PEAK 520.1912 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.1912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9100000000-1c27e13b30d86bf0b339 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.2 + 65.0397 C5H5- 1 65.0397 -0.08 + 92.0508 C6H6N- 1 92.0506 2.11 + 93.0347 C6H5O- 1 93.0346 0.86 + 116.0509 C8H6N- 2 116.0506 2.67 + 118.0663 C8H8N- 1 118.0662 0.69 + 165.058 C12H7N- 2 165.0584 -2.59 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 63.9624 4634283.5 999 + 65.0397 332822.5 71 + 92.0508 361256 77 + 93.0347 935859.9 201 + 116.0509 518860.2 111 + 118.0663 258873.4 55 + 165.058 150764.6 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011001.txt b/Eawag/MSBNK-Eawag-EQ10011001.txt new file mode 100644 index 00000000000..a67d104d28e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011001.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10011001 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-494 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.425 min +MS$FOCUSED_ION: BASE_PEAK 463.1945 +MS$FOCUSED_ION: PRECURSOR_M/Z 463.1952 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0000900000-dc31ad0b65b7ea6c0fd9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 463.195 C23H26F3N4O3+ 1 463.1952 -0.34 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 463.195 1580648192 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011002.txt b/Eawag/MSBNK-Eawag-EQ10011002.txt new file mode 100644 index 00000000000..5919a83a11e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011002.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10011002 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-494 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.425 min +MS$FOCUSED_ION: BASE_PEAK 463.1945 +MS$FOCUSED_ION: PRECURSOR_M/Z 463.1952 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0020900000-3917b412b29ef48db626 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 188.0676 C9H9F3N+ 1 188.0682 -3.19 + 206.0924 C10H12N3O2+ 1 206.0924 -0.21 + 276.1342 C14H18N3O3+ 2 276.1343 -0.33 + 393.1533 C19H20F3N4O2+ 3 393.1533 0.04 + 463.1949 C23H26F3N4O3+ 1 463.1952 -0.47 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 188.0676 9188812 8 + 206.0924 110974688 108 + 276.1342 162115344 157 + 393.1533 113564416 110 + 463.1949 1026150912 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011003.txt b/Eawag/MSBNK-Eawag-EQ10011003.txt new file mode 100644 index 00000000000..1b417944f28 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011003.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10011003 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-494 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.425 min +MS$FOCUSED_ION: BASE_PEAK 463.1945 +MS$FOCUSED_ION: PRECURSOR_M/Z 463.1952 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0190000000-2ac2a079216375b904ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 178.097 C9H12N3O+ 2 178.0975 -3.02 + 188.0681 C9H9F3N+ 1 188.0682 -0.18 + 191.0689 C9H9N3O2+ 1 191.0689 -0.36 + 204.0757 C10H10N3O2+ 2 204.0768 -4.95 + 205.0847 C7H12FN3O3+ 2 205.0857 -4.9 + 206.0923 C10H12N3O2+ 2 206.0924 -0.58 + 276.1343 C14H18N3O3+ 2 276.1343 0 + 393.1532 C19H20F3N4O2+ 3 393.1533 -0.12 + 463.1953 C23H26F3N4O3+ 1 463.1952 0.25 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 178.097 5864541.5 6 + 188.0681 99993568 105 + 191.0689 50870328 53 + 204.0757 3370378.5 3 + 205.0847 4722714 4 + 206.0923 944266240 999 + 276.1343 164629312 174 + 393.1532 82141072 86 + 463.1953 52312032 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011004.txt b/Eawag/MSBNK-Eawag-EQ10011004.txt new file mode 100644 index 00000000000..6f3bd06179b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011004.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10011004 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-494 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.425 min +MS$FOCUSED_ION: BASE_PEAK 463.1945 +MS$FOCUSED_ION: PRECURSOR_M/Z 463.1952 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4l-0790000000-d3b332607a46d99abd19 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 137.0713 C7H9N2O+ 1 137.0709 2.53 + 163.074 C8H9N3O+ 1 163.074 -0.07 + 168.0619 C9H8F2N+ 2 168.0619 -0.27 + 178.0971 C9H12N3O+ 2 178.0975 -2.33 + 188.0681 C9H9F3N+ 1 188.0682 -0.35 + 189.066 C10H9N2O2+ 1 189.0659 0.96 + 191.0689 C9H9N3O2+ 1 191.0689 -0.2 + 204.0764 C10H10N3O2+ 2 204.0768 -1.58 + 206.0923 C10H12N3O2+ 2 206.0924 -0.36 + 207.0948 C5H14F3N2O3+ 2 207.0951 -1.24 + 276.135 C14H18N3O3+ 1 276.1343 2.54 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 137.0713 2998557.2 3 + 163.074 25690698 33 + 168.0619 45541904 59 + 178.0971 21273220 27 + 188.0681 130453792 171 + 189.066 14008133 18 + 191.0689 391918272 514 + 204.0764 10046509 13 + 206.0923 760381376 999 + 207.0948 7237254.5 9 + 276.135 11790504 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011005.txt b/Eawag/MSBNK-Eawag-EQ10011005.txt new file mode 100644 index 00000000000..fced3c78384 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011005.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10011005 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-494 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.425 min +MS$FOCUSED_ION: BASE_PEAK 463.1945 +MS$FOCUSED_ION: PRECURSOR_M/Z 463.1952 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0920000000-5ae773929c9d1128a099 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.0541 C8H7+ 2 103.0542 -0.84 + 119.073 C8H9N+ 2 119.073 0.18 + 121.0444 C3H5F2N3+ 2 121.0446 -1.9 + 122.0475 C6H6N2O+ 1 122.0475 -0.06 + 137.0705 C7H9N2O+ 1 137.0709 -3.26 + 141.0513 C8H7F2+ 2 141.051 1.94 + 148.0557 C9H7FN+ 2 148.0557 0.27 + 150.0423 C7H6N2O2+ 1 150.0424 -0.22 + 162.0519 C7H7F3N+ 1 162.0525 -3.81 + 163.0739 C8H9N3O+ 1 163.074 -0.44 + 168.0618 C9H8F2N+ 2 168.0619 -0.54 + 174.042 C9H6N2O2+ 1 174.0424 -2.41 + 174.0662 C9H8N3O+ 1 174.0662 0.18 + 178.0973 C9H12N3O+ 1 178.0975 -1.13 + 188.0681 C9H9F3N+ 1 188.0682 -0.35 + 189.066 C10H9N2O2+ 1 189.0659 0.72 + 191.0689 C9H9N3O2+ 1 191.0689 -0.2 + 204.0772 C10H10N3O2+ 3 204.0768 2.31 + 206.0924 C10H12N3O2+ 1 206.0924 -0.06 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 103.0541 6117599.5 10 + 119.073 50202616 83 + 121.0444 4117263.2 6 + 122.0475 18135480 30 + 137.0705 7570301.5 12 + 141.0513 6554146 10 + 148.0557 45738648 76 + 150.0423 4662527 7 + 162.0519 3968484.2 6 + 163.0739 168269408 280 + 168.0618 65772180 109 + 174.042 6415626 10 + 174.0662 8121476.5 13 + 178.0973 18971664 31 + 188.0681 57430552 95 + 189.066 30045452 50 + 191.0689 599327360 999 + 204.0772 11475929 19 + 206.0924 240090144 400 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011006.txt b/Eawag/MSBNK-Eawag-EQ10011006.txt new file mode 100644 index 00000000000..de4c2f0c79b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011006.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10011006 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-494 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.425 min +MS$FOCUSED_ION: BASE_PEAK 463.1945 +MS$FOCUSED_ION: PRECURSOR_M/Z 463.1952 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ox-0900000000-257fca66e946723b2d16 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 2 65.0386 0.44 + 77.0388 C6H5+ 1 77.0386 3.26 + 93.045 C5H5N2+ 1 93.0447 2.49 + 94.0525 C5H6N2+ 1 94.0525 -0.76 + 105.0449 C6H5N2+ 1 105.0447 1.22 + 109.0634 C5H7N3+ 1 109.0634 -0.56 + 119.0729 C8H9N+ 2 119.073 -0.26 + 122.0474 C6H6N2O+ 1 122.0475 -0.31 + 128.0491 C4H5FN4+ 2 128.0493 -1.16 + 134.0713 C7H8N3+ 1 134.0713 0.35 + 135.0792 C7H9N3+ 1 135.0791 1.03 + 137.0713 C7H9N2O+ 1 137.0709 2.42 + 141.0513 C8H7F2+ 2 141.051 2.16 + 146.0712 C8H8N3+ 1 146.0713 -0.5 + 148.0557 C9H7FN+ 2 148.0557 -0.35 + 150.0422 C7H6N2O2+ 1 150.0424 -1.13 + 162.0522 C7H7F3N+ 1 162.0525 -2.12 + 163.0739 C8H9N3O+ 1 163.074 -0.54 + 168.0619 C9H8F2N+ 2 168.0619 -0.27 + 174.0425 C9H6N2O2+ 1 174.0424 0.48 + 174.0661 C9H8N3O+ 1 174.0662 -0.69 + 178.0973 C9H12N3O+ 1 178.0975 -0.79 + 188.0676 C9H9F3N+ 1 188.0682 -3.19 + 189.0664 C10H9N2O2+ 2 189.0659 2.74 + 191.0689 C9H9N3O2+ 1 191.0689 -0.36 + 204.0773 C10H10N3O2+ 3 204.0768 2.53 + 206.0924 C10H12N3O2+ 1 206.0924 0.16 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 65.0386 3583911 9 + 77.0388 2304396.2 5 + 93.045 4960378 12 + 94.0525 16833782 42 + 105.0449 8781504 22 + 109.0634 4221370.5 10 + 119.0729 69300936 176 + 122.0474 77192880 196 + 128.0491 6545425 16 + 134.0713 5818417 14 + 135.0792 7903212.5 20 + 137.0713 8055886 20 + 141.0513 8428559 21 + 146.0712 3432448.8 8 + 148.0557 67063168 170 + 150.0422 10285415 26 + 162.0522 3990956.5 10 + 163.0739 350493472 890 + 168.0619 44515316 113 + 174.0425 17719934 45 + 174.0661 28644102 72 + 178.0973 7469694 18 + 188.0676 18816320 47 + 189.0664 23215058 59 + 191.0689 393067232 999 + 204.0773 10294826 26 + 206.0924 46286944 117 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011007.txt b/Eawag/MSBNK-Eawag-EQ10011007.txt new file mode 100644 index 00000000000..dc93ef8a461 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011007.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Eawag-EQ10011007 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-494 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.425 min +MS$FOCUSED_ION: BASE_PEAK 463.1945 +MS$FOCUSED_ION: PRECURSOR_M/Z 463.1952 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02ml-3900000000-6d2e851b3c34de0de851 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 2 63.0229 0.01 + 65.0386 C5H5+ 2 65.0386 0.44 + 67.0416 C4H5N+ 1 67.0417 -1.12 + 68.0368 C3H4N2+ 1 68.0369 -1.45 + 77.0259 C5H3N+ 2 77.026 -0.67 + 77.0386 C6H5+ 2 77.0386 -0.11 + 78.034 C5H4N+ 2 78.0338 1.64 + 91.0542 C7H7+ 2 91.0542 -0.33 + 92.0623 C7H8+ 2 92.0621 2.44 + 93.0447 C5H5N2+ 1 93.0447 -0.71 + 93.0571 CH6FN4+ 2 93.0571 -0.07 + 94.0525 C5H6N2+ 1 94.0525 -0.27 + 95.0366 C5H5NO+ 2 95.0366 0.29 + 95.049 CH6FN3O+ 2 95.0489 0.43 + 101.0384 C3H4FN3+ 2 101.0384 0.33 + 102.0464 C8H6+ 2 102.0464 -0.27 + 103.0541 C8H7+ 2 103.0542 -0.92 + 104.0371 C6H4N2+ 1 104.0369 1.87 + 104.0495 C7H6N+ 2 104.0495 0.45 + 105.0205 CH2FN4O+ 2 105.0207 -1.76 + 105.0446 C6H5N2+ 1 105.0447 -0.82 + 109.0634 C5H7N3+ 1 109.0634 -0.14 + 117.0574 C3H6FN4+ 2 117.0571 2.98 + 118.0651 C8H8N+ 2 118.0651 -0.02 + 119.0607 C7H7N2+ 1 119.0604 2.71 + 119.073 C8H9N+ 2 119.073 0.06 + 122.0475 C6H6N2O+ 1 122.0475 -0.06 + 128.0494 C4H5FN4+ 2 128.0493 0.63 + 129.0447 C8H5N2+ 1 129.0447 -0.3 + 133.0393 C7H5N2O+ 1 133.0396 -2.83 + 134.0712 C7H8N3+ 1 134.0713 -0.33 + 135.0792 C7H9N3+ 1 135.0791 0.92 + 142.0461 C2H5F3N4+ 2 142.0461 0.25 + 145.0256 C7H4F3+ 1 145.026 -2.43 + 146.0476 C8H6N2O+ 1 146.0475 1.11 + 146.0714 C8H8N3+ 1 146.0713 0.65 + 148.0558 C9H7FN+ 2 148.0557 0.68 + 150.0417 C7H6N2O2+ 1 150.0424 -4.39 + 151.0354 C9H5F2+ 2 151.0354 0.13 + 163.074 C8H9N3O+ 1 163.074 -0.26 + 168.0622 C9H8F2N+ 2 168.0619 1.55 + 174.0427 C9H6N2O2+ 2 174.0424 1.97 + 174.0663 C9H8N3O+ 1 174.0662 0.71 + 191.0689 C9H9N3O2+ 1 191.0689 -0.04 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 63.0229 2714400.2 16 + 65.0386 7297715 43 + 67.0416 42756428 255 + 68.0368 3894613.5 23 + 77.0259 15230281 91 + 77.0386 10691881 63 + 78.034 3623009.2 21 + 91.0542 22334828 133 + 92.0623 3181709 19 + 93.0447 35835776 214 + 93.0571 8245473.5 49 + 94.0525 58704632 351 + 95.0366 16979484 101 + 95.049 9641956 57 + 101.0384 6134542.5 36 + 102.0464 5569674 33 + 103.0541 6152421 36 + 104.0371 9402464 56 + 104.0495 6503454 38 + 105.0205 12141563 72 + 105.0446 19725440 118 + 109.0634 8324783 49 + 117.0574 7226351 43 + 118.0651 52875960 316 + 119.0607 8770225 52 + 119.073 40625260 243 + 122.0475 136315872 815 + 128.0494 6886910 41 + 129.0447 5737663.5 34 + 133.0393 6840941.5 40 + 134.0712 17513730 104 + 135.0792 4615480.5 27 + 142.0461 3193145.2 19 + 145.0256 2703858.5 16 + 146.0476 5164680 30 + 146.0714 11940056 71 + 148.0558 37879544 226 + 150.0417 9080802 54 + 151.0354 11848885 70 + 163.074 166990544 999 + 168.0622 10079347 60 + 174.0427 10167641 60 + 174.0663 38036064 227 + 191.0689 36455664 218 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011008.txt b/Eawag/MSBNK-Eawag-EQ10011008.txt new file mode 100644 index 00000000000..f4298f2f720 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011008.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-Eawag-EQ10011008 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-494 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.425 min +MS$FOCUSED_ION: BASE_PEAK 463.1945 +MS$FOCUSED_ION: PRECURSOR_M/Z 463.1952 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9500000000-157fa4404adaccb7d1a2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.61 + 51.0229 C4H3+ 1 51.0229 -0.02 + 52.0183 C3H2N+ 1 52.0182 2.08 + 54.0338 C3H4N+ 1 54.0338 -0.83 + 63.023 C5H3+ 2 63.0229 1.77 + 65.0386 C5H5+ 2 65.0386 -0.15 + 66.0338 C4H4N+ 1 66.0338 -0.04 + 67.0416 C4H5N+ 1 67.0417 -0.32 + 68.0369 C3H4N2+ 1 68.0369 -0.44 + 70.0286 C3H4NO+ 1 70.0287 -2.19 + 75.0229 C6H3+ 2 75.0229 0.29 + 77.0259 C5H3N+ 2 77.026 -1.06 + 77.0385 C6H5+ 2 77.0386 -1.6 + 78.0337 C5H4N+ 2 78.0338 -1.2 + 91.0542 C7H7+ 2 91.0542 -0.16 + 93.0447 C5H5N2+ 1 93.0447 0.11 + 93.0567 CH6FN4+ 1 93.0571 -4.49 + 94.0525 C5H6N2+ 1 94.0525 -0.44 + 95.0366 C5H5NO+ 2 95.0366 0.21 + 95.0488 CH6FN3O+ 2 95.0489 -1.41 + 101.0383 C3H4FN3+ 2 101.0384 -0.73 + 104.0368 C6H4N2+ 1 104.0369 -0.62 + 104.0497 C7H6N+ 2 104.0495 1.77 + 105.0447 C6H5N2+ 1 105.0447 -0.31 + 109.0635 C5H7N3+ 1 109.0634 0.91 + 117.0574 C3H6FN4+ 2 117.0571 2.58 + 118.0651 C8H8N+ 2 118.0651 -0.28 + 119.049 C3H6FN3O+ 2 119.0489 0.76 + 119.0603 C7H7N2+ 1 119.0604 -0.69 + 122.0475 C6H6N2O+ 1 122.0475 0.06 + 128.0498 C9H6N+ 3 128.0495 2.76 + 129.045 C8H5N2+ 1 129.0447 2.42 + 133.0397 C7H5N2O+ 1 133.0396 0.27 + 134.0711 C7H8N3+ 1 134.0713 -1.24 + 142.0462 C7H6F2N+ 2 142.0463 -0.62 + 145.0254 C7H4F3+ 1 145.026 -4.01 + 146.0478 C8H6N2O+ 1 146.0475 2.05 + 146.0715 C8H8N3+ 1 146.0713 1.28 + 151.0356 C9H5F2+ 2 151.0354 1.44 + 157.04 C9H5N2O+ 2 157.0396 2.45 + 163.0742 C8H9N3O+ 1 163.074 0.87 + 174.0661 C9H8N3O+ 1 174.0662 -0.52 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 50.015 9591486 100 + 51.0229 5964590 62 + 52.0183 2547405.8 26 + 54.0338 3271379.5 34 + 63.023 7366469 76 + 65.0386 13682888 142 + 66.0338 3800672.5 39 + 67.0416 95766296 999 + 68.0369 7201210 75 + 70.0286 2187179.8 22 + 75.0229 18256442 190 + 77.0259 30189676 314 + 77.0385 14698994 153 + 78.0337 10467592 109 + 91.0542 50733692 529 + 93.0447 50933996 531 + 93.0567 11234091 117 + 94.0525 42081120 438 + 95.0366 14392716 150 + 95.0488 11124019 116 + 101.0383 9494541 99 + 104.0368 6902307.5 72 + 104.0497 7281929 75 + 105.0447 25175056 262 + 109.0635 4972086 51 + 117.0574 10334320 107 + 118.0651 51908988 541 + 119.049 5075595.5 52 + 119.0603 12013223 125 + 122.0475 36330496 378 + 128.0498 3397111.5 35 + 129.045 9580916 99 + 133.0397 3642648.8 37 + 134.0711 12370374 129 + 142.0462 4020763.8 41 + 145.0254 3503523.5 36 + 146.0478 2329286.2 24 + 146.0715 6469039 67 + 151.0356 11224191 117 + 157.04 3862259.8 40 + 163.0742 16229194 169 + 174.0661 5633744.5 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011009.txt b/Eawag/MSBNK-Eawag-EQ10011009.txt new file mode 100644 index 00000000000..3bccf6854e9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011009.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ10011009 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-494 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.425 min +MS$FOCUSED_ION: BASE_PEAK 463.1945 +MS$FOCUSED_ION: PRECURSOR_M/Z 463.1952 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-016u-9200000000-3eb3775f8573e58f4746 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.08 + 51.0229 C4H3+ 1 51.0229 -0.39 + 52.0182 C3H2N+ 1 52.0182 0.54 + 53.0384 C4H5+ 1 53.0386 -3.56 + 54.0339 C3H4N+ 1 54.0338 0.72 + 63.0229 C5H3+ 2 63.0229 -0.84 + 65.0386 C5H5+ 2 65.0386 -0.03 + 66.0337 C4H4N+ 1 66.0338 -1.54 + 67.0416 C4H5N+ 1 67.0417 -0.78 + 68.0369 C3H4N2+ 1 68.0369 0.34 + 70.0288 C3H4NO+ 1 70.0287 0.64 + 75.0228 C6H3+ 2 75.0229 -1.04 + 77.026 C5H3N+ 2 77.026 0.03 + 77.0383 C6H5+ 2 77.0386 -3.08 + 80.0131 C4H2NO+ 1 80.0131 0.17 + 90.0338 C6H4N+ 2 90.0338 -0.25 + 91.0542 C7H7+ 2 91.0542 0 + 93.0447 C5H5N2+ 1 93.0447 -0.71 + 94.0526 C5H6N2+ 1 94.0525 0.62 + 95.0366 C5H5NO+ 2 95.0366 -0.12 + 102.0464 C8H6+ 2 102.0464 0.03 + 104.0371 C6H4N2+ 1 104.0369 1.65 + 104.0495 C7H6N+ 2 104.0495 0.31 + 105.0447 C6H5N2+ 1 105.0447 -0.31 + 117.057 C3H6FN4+ 2 117.0571 -0.74 + 118.0651 C8H8N+ 2 118.0651 -0.41 + 119.0489 C3H6FN3O+ 2 119.0489 -0.65 + 119.0603 C7H7N2+ 1 119.0604 -1.01 + 122.0476 C6H6N2O+ 1 122.0475 1.31 + 129.0445 C8H5N2+ 1 129.0447 -1.72 + 134.0714 C7H8N3+ 1 134.0713 0.58 + 151.0355 C9H5F2+ 2 151.0354 0.64 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 50.015 26178278 344 + 51.0229 17890498 235 + 52.0182 7903309 104 + 53.0384 2685087.2 35 + 54.0339 5766430 75 + 63.0229 18230404 240 + 65.0386 23864674 314 + 66.0337 11227747 147 + 67.0416 75827264 999 + 68.0369 4126374 54 + 70.0288 2861706 37 + 75.0228 42054184 554 + 77.026 22841390 300 + 77.0383 9553576 125 + 80.0131 2513969.5 33 + 90.0338 3047803.5 40 + 91.0542 52945700 697 + 93.0447 42318744 557 + 94.0526 8199058 108 + 95.0366 6069405.5 79 + 102.0464 6456778.5 85 + 104.0371 2522078.2 33 + 104.0495 5937478.5 78 + 105.0447 19635084 258 + 117.057 11638793 153 + 118.0651 25526268 336 + 119.0489 5767490 75 + 119.0603 6847422.5 90 + 122.0476 4349949.5 57 + 129.0445 9293583 122 + 134.0714 4254669.5 56 + 151.0355 3459653.5 45 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011051.txt b/Eawag/MSBNK-Eawag-EQ10011051.txt new file mode 100644 index 00000000000..81f03e1fb71 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011051.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10011051 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-492 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.393 min +MS$FOCUSED_ION: BASE_PEAK 507.1858 +MS$FOCUSED_ION: PRECURSOR_M/Z 461.1806 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0000900000-15900f779b57df9132dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 390.1309 C19H17F3N4O2- 3 390.1309 -0.08 + 461.1805 C23H24F3N4O3- 1 461.1806 -0.12 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 390.1309 1196281.9 16 + 461.1805 71733704 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011052.txt b/Eawag/MSBNK-Eawag-EQ10011052.txt new file mode 100644 index 00000000000..c2e32c74ea2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011052.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10011052 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-492 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.393 min +MS$FOCUSED_ION: BASE_PEAK 507.1858 +MS$FOCUSED_ION: PRECURSOR_M/Z 461.1806 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0009300000-fe58b8ba1ac28f7e9a26 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 173.0355 C9H5N2O2- 1 173.0357 -0.86 + 203.07 C10H9N3O2- 1 203.07 0.07 + 214.0625 C11H8N3O2- 3 214.0622 1.33 + 228.0776 C12H11F3O- 2 228.0767 3.67 + 375.1072 C18H14F3N4O2- 4 375.1074 -0.59 + 376.1115 C21H15FN3O3- 1 376.1103 3.25 + 389.1243 C21H18F3NO3- 2 389.1244 -0.21 + 390.1308 C19H17F3N4O2- 3 390.1309 -0.24 + 391.1349 C22H18FN3O3- 1 391.1338 2.91 + 446.1567 C22H21F3N4O3- 1 446.1571 -1.02 + 461.1807 C23H24F3N4O3- 1 461.1806 0.14 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 173.0355 53177.9 1 + 203.07 429636.2 11 + 214.0625 125741.4 3 + 228.0776 100501.7 2 + 375.1072 11255512 312 + 376.1115 473124.4 13 + 389.1243 165860 4 + 390.1308 35929668 999 + 391.1349 2015342.2 56 + 446.1567 442682 12 + 461.1807 16721083 464 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011053.txt b/Eawag/MSBNK-Eawag-EQ10011053.txt new file mode 100644 index 00000000000..5cc018eee4a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011053.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10011053 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-492 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.393 min +MS$FOCUSED_ION: BASE_PEAK 507.1858 +MS$FOCUSED_ION: PRECURSOR_M/Z 461.1806 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0009000000-6c7bdde57eb6e8e7cf95 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0385 C7H5F3N- 2 160.038 3.17 + 173.0357 C9H5N2O2- 1 173.0357 0.19 + 187.0386 C9H5N3O2- 1 187.0387 -0.74 + 203.0708 C10H9N3O2- 3 203.07 3.6 + 204.0777 C10H10N3O2- 2 204.0779 -0.82 + 214.0626 C11H8N3O2- 3 214.0622 1.83 + 228.0778 C12H11F3O- 2 228.0767 4.48 + 230.0935 C12H12N3O2- 2 230.0935 -0.07 + 333.0973 C19H11F2N4- 4 333.0957 4.85 + 345.0956 C17H12F3N4O- 3 345.0969 -3.73 + 347.113 C22H15F2NO- 4 347.1127 0.75 + 360.0838 C22H12F2NO2- 4 360.0842 -1.03 + 361.0905 C20H11F2N4O- 4 361.0906 -0.29 + 374.1018 C20H15F3NO3- 2 374.101 2.29 + 375.1073 C18H14F3N4O2- 4 375.1074 -0.35 + 376.1103 C21H15FN3O3- 1 376.1103 0 + 389.1242 C21H18F3NO3- 2 389.1244 -0.52 + 390.1309 C19H17F3N4O2- 3 390.1309 -0.08 + 391.1327 C22H18FN3O3- 1 391.1338 -2.79 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 160.0385 61268.2 1 + 173.0357 496272.6 11 + 187.0386 585373.2 13 + 203.0708 483520.6 11 + 204.0777 246782.1 5 + 214.0626 400494.9 9 + 228.0778 148220.6 3 + 230.0935 111482.4 2 + 333.0973 248767.4 5 + 345.0956 87123.1 2 + 347.113 364087.4 8 + 360.0838 2513502.8 58 + 361.0905 524207.2 12 + 374.1018 110338.9 2 + 375.1073 42648168 999 + 376.1103 1694598.9 39 + 389.1242 481163.1 11 + 390.1309 4234241.5 99 + 391.1327 215767.3 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011054.txt b/Eawag/MSBNK-Eawag-EQ10011054.txt new file mode 100644 index 00000000000..6a27d0da72e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011054.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-Eawag-EQ10011054 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-492 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.393 min +MS$FOCUSED_ION: BASE_PEAK 507.1858 +MS$FOCUSED_ION: PRECURSOR_M/Z 461.1806 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0059-0209000000-24392df77d5c7cf5a903 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 118.0171 C6H2N2O- 1 118.0173 -1.16 + 131.0253 C7H3N2O- 1 131.0251 1.87 + 133.0171 C7H3NO2- 2 133.0169 0.98 + 146.0485 C8H6N2O- 1 146.0486 -0.56 + 158.0122 C8H2N2O2- 1 158.0122 -0.03 + 159.02 C8H3N2O2- 1 159.02 -0.01 + 159.0573 C6H8FN2O2- 1 159.0575 -1.39 + 160.0374 C7H5F3N- 1 160.038 -3.41 + 160.0517 C8H6N3O- 1 160.0516 0.46 + 161.0364 C8H5N2O2- 2 161.0357 4.4 + 161.0723 C9H9N2O- 1 161.072 1.41 + 162.0427 C8H6N2O2- 1 162.0435 -4.74 + 172.0515 C9H6N3O- 1 172.0516 -0.74 + 173.0356 C9H5N2O2- 1 173.0357 -0.07 + 185.033 C8H4F3N2- 1 185.0332 -1.36 + 187.0387 C9H5N3O2- 1 187.0387 -0.26 + 188.0464 C9H6N3O2- 2 188.0466 -0.89 + 190.061 C9H9F3O- 1 190.0611 -0.75 + 199.0387 C10H5N3O2- 1 199.0387 -0.22 + 200.0466 C10H6N3O2- 1 200.0466 0.03 + 204.0784 C10H10N3O2- 3 204.0779 2.47 + 213.0552 C8H8FN3O3- 3 213.0555 -1.39 + 214.0621 C11H8N3O2- 2 214.0622 -0.38 + 215.0695 C11H9N3O2- 2 215.07 -2.21 + 226.0598 C10H7F3N3- 2 226.0598 0.18 + 228.0774 C12H11F3O- 2 228.0767 2.94 + 263.0801 C14H10F3N2- 1 263.0802 -0.35 + 304.0983 C19H14NO3- 2 304.0979 1.33 + 305.1046 C17H14F3NO- 4 305.1033 4.4 + 317.1021 C21H13F2N- 3 317.1022 -0.22 + 329.1026 C22H13F2N- 3 329.1022 1.41 + 331.0807 C16H10F3N4O- 3 331.0812 -1.64 + 332.089 C16H11F3N4O- 4 332.089 -0.11 + 333.0959 C19H11F2N4- 3 333.0957 0.54 + 345.0969 C17H12F3N4O- 4 345.0969 0.16 + 357.0968 C21H11F2N4- 4 357.0957 2.88 + 360.0839 C22H12F2NO2- 4 360.0842 -0.77 + 361.091 C20H11F2N4O- 4 361.0906 1.06 + 373.0906 C21H11F2N4O- 3 373.0906 -0.09 + 374.1006 C20H15F3NO3- 3 374.101 -1.05 + 375.1074 C18H14F3N4O2- 4 375.1074 -0.19 + 376.1101 C21H15FN3O3- 1 376.1103 -0.48 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 118.0171 80566.3 5 + 131.0253 149583.9 9 + 133.0171 39171.7 2 + 146.0485 624337.4 39 + 158.0122 388667.2 24 + 159.02 149274.2 9 + 159.0573 43763.2 2 + 160.0374 84742.9 5 + 160.0517 138298.6 8 + 161.0364 157344.9 9 + 161.0723 265001 16 + 162.0427 89608.4 5 + 172.0515 496766.9 31 + 173.0356 473342.1 29 + 185.033 189317.7 11 + 187.0387 3899776.2 245 + 188.0464 757424.9 47 + 190.061 175913 11 + 199.0387 99162.6 6 + 200.0466 945529.1 59 + 204.0784 48872.7 3 + 213.0552 85999.6 5 + 214.0621 418755.2 26 + 215.0695 109537.2 6 + 226.0598 1066675.8 67 + 228.0774 115181.5 7 + 263.0801 113357 7 + 304.0983 245352.3 15 + 305.1046 430117.4 27 + 317.1021 136157.2 8 + 329.1026 56652.6 3 + 331.0807 2844947.8 178 + 332.089 5483080.5 344 + 333.0959 743398.6 46 + 345.0969 484632.3 30 + 357.0968 143311.9 9 + 360.0839 5769018 362 + 361.091 851655.6 53 + 373.0906 287406.5 18 + 374.1006 80338.6 5 + 375.1074 15884903 999 + 376.1101 772779.7 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011055.txt b/Eawag/MSBNK-Eawag-EQ10011055.txt new file mode 100644 index 00000000000..c063336470c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011055.txt @@ -0,0 +1,162 @@ +ACCESSION: MSBNK-Eawag-EQ10011055 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-492 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.393 min +MS$FOCUSED_ION: BASE_PEAK 507.1858 +MS$FOCUSED_ION: PRECURSOR_M/Z 461.1806 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0918000000-d634ad00acb01f3c2ba5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9985 C3NO- 1 65.9985 -0.67 + 89.0144 C5HN2- 1 89.0145 -1.22 + 90.0225 C5H2N2- 1 90.0223 1.79 + 104.0381 C6H4N2- 1 104.038 1.12 + 105.022 C6H3NO- 2 105.022 0.22 + 117.0097 C6HN2O- 1 117.0094 1.9 + 118.0173 C6H2N2O- 1 118.0173 0.59 + 130.0168 C7H2N2O- 1 130.0173 -3.17 + 131.0251 C7H3N2O- 1 131.0251 -0.11 + 131.0487 C7H5N3- 1 131.0489 -1.21 + 133.0168 C2H2FN4O2- 2 133.0167 0.53 + 133.0767 C8H9N2- 1 133.0771 -2.92 + 134.0243 C7H4NO2- 2 134.0248 -3.46 + 143.0251 C8H3N2O- 1 143.0251 -0.1 + 144.0199 C7H2N3O- 2 144.0203 -2.93 + 145.077 C9H9N2- 1 145.0771 -0.75 + 146.0485 C8H6N2O- 1 146.0486 -0.46 + 148.0404 C8H6NO2- 2 148.0404 -0.26 + 158.0117 C8H2N2O2- 1 158.0122 -3.02 + 159.0197 C8H3N2O2- 1 159.02 -1.64 + 159.0437 C8H5N3O- 1 159.0438 -1 + 159.0565 C9H7N2O- 1 159.0564 0.42 + 160.0374 C7H5F3N- 1 160.038 -3.32 + 160.0517 C8H6N3O- 1 160.0516 0.27 + 161.0355 C8H5N2O2- 1 161.0357 -1 + 162.0432 C8H6N2O2- 1 162.0435 -1.63 + 162.0671 C8H8N3O- 1 162.0673 -1.19 + 172.0516 C9H6N3O- 1 172.0516 -0.3 + 173.0355 C9H5N2O2- 1 173.0357 -1.13 + 175.0513 C9H7N2O2- 1 175.0513 -0.11 + 184.0521 C10H6N3O- 3 184.0516 2.38 + 185.033 C8H4F3N2- 1 185.0332 -1.03 + 186.0693 C4H10F2N3O3- 4 186.0696 -1.7 + 187.0386 C9H5N3O2- 1 187.0387 -0.42 + 188.0462 C9H6N3O2- 2 188.0466 -2.1 + 189.0668 C10H9N2O2- 1 189.067 -0.8 + 190.0613 C9H9F3O- 2 190.0611 0.94 + 200.0466 C10H6N3O2- 1 200.0466 0.41 + 213.0553 C8H8FN3O3- 3 213.0555 -0.89 + 214.0619 C11H8N3O2- 2 214.0622 -1.52 + 215.0704 C11H9N3O2- 3 215.07 1.62 + 226.0597 C10H7F3N3- 2 226.0598 -0.03 + 263.0801 C14H10F3N2- 1 263.0802 -0.12 + 264.0772 C15H11F3O- 2 264.0767 1.58 + 276.0754 C14H9F3N3- 3 276.0754 -0.13 + 303.0865 C20H11F2N- 3 303.0865 0.12 + 305.1031 C17H14F3NO- 4 305.1033 -0.61 + 317.1022 C21H13F2N- 3 317.1022 0.26 + 331.0812 C16H10F3N4O- 4 331.0812 -0.07 + 332.0889 C16H11F3N4O- 4 332.089 -0.29 + 333.0952 C19H11F2N4- 1 333.0957 -1.66 + 341.0653 C17H8F3N4O- 4 341.0656 -0.86 + 343.0815 C22H11F2NO- 4 343.0814 0.09 + 345.0975 C22H13F2NO- 3 345.0971 1.18 + 347.1133 C22H15F2NO- 4 347.1127 1.54 + 357.0974 C21H11F2N4- 4 357.0957 4.59 + 359.0759 C17H10F3N4O2- 4 359.0761 -0.78 + 360.0833 C22H12F2NO2- 4 360.0842 -2.47 + 361.0907 C20H11F2N4O- 4 361.0906 0.3 + 375.1072 C18H14F3N4O2- 4 375.1074 -0.51 +PK$NUM_PEAK: 60 +PK$PEAK: m/z int. rel.int. + 65.9985 165559.4 23 + 89.0144 61298.3 8 + 90.0225 149477.5 21 + 104.0381 48337.9 6 + 105.022 106231 14 + 117.0097 36741.9 5 + 118.0173 326025.1 45 + 130.0168 77354.6 10 + 131.0251 1541693.5 217 + 131.0487 265788.5 37 + 133.0168 116917 16 + 133.0767 86147.2 12 + 134.0243 85672.5 12 + 143.0251 93879.1 13 + 144.0199 152679.7 21 + 145.077 59492.7 8 + 146.0485 1403276.5 197 + 148.0404 1109029.8 156 + 158.0117 637437.3 89 + 159.0197 313379.9 44 + 159.0437 728276.9 102 + 159.0565 86071.6 12 + 160.0374 60289.5 8 + 160.0517 391556.8 55 + 161.0355 317482.5 44 + 162.0432 111130.3 15 + 162.0671 40285 5 + 172.0516 1875750.2 264 + 173.0355 159190.7 22 + 175.0513 101426.8 14 + 184.0521 77482.3 10 + 185.033 514874 72 + 186.0693 183094.1 25 + 187.0386 3536252.5 498 + 188.0462 674972.3 95 + 189.0668 1067396.1 150 + 190.0613 262362.3 36 + 200.0466 1103667.4 155 + 213.0553 94322.4 13 + 214.0619 214480.8 30 + 215.0704 100448.4 14 + 226.0597 1187689 167 + 263.0801 252962.7 35 + 264.0772 115587.1 16 + 276.0754 40195.4 5 + 303.0865 380566.7 53 + 305.1031 889229.8 125 + 317.1022 211325.5 29 + 331.0812 7092487.5 999 + 332.0889 2255715.5 317 + 333.0952 320720.2 45 + 341.0653 74887.7 10 + 343.0815 162066.1 22 + 345.0975 218048 30 + 347.1133 194984.6 27 + 357.0974 88678.9 12 + 359.0759 943211.1 132 + 360.0833 723274.1 101 + 361.0907 272345.8 38 + 375.1072 1379741.2 194 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011056.txt b/Eawag/MSBNK-Eawag-EQ10011056.txt new file mode 100644 index 00000000000..05d7831ceae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011056.txt @@ -0,0 +1,178 @@ +ACCESSION: MSBNK-Eawag-EQ10011056 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-492 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.393 min +MS$FOCUSED_ION: BASE_PEAK 507.1858 +MS$FOCUSED_ION: PRECURSOR_M/Z 461.1806 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-1903000000-803413b34919dc07cc3a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0116 C4HN- 1 63.0114 2.36 + 65.0146 C3HN2- 1 65.0145 0.59 + 65.9985 C3NO- 1 65.9985 -0.09 + 76.0193 C5H2N- 2 76.0193 0.15 + 77.0144 C4HN2- 1 77.0145 -1.55 + 89.0145 C5HN2- 1 89.0145 -0.36 + 90.0223 C5H2N2- 1 90.0223 -0.58 + 93.0094 C4HN2O- 1 93.0094 -0.55 + 104.038 C6H4N2- 1 104.038 -0.06 + 105.0219 C6H3NO- 2 105.022 -0.94 + 115.0301 C7H3N2- 1 115.0302 -0.47 + 116.0256 C6H2N3- 1 116.0254 1.34 + 117.0095 C6HN2O- 1 117.0094 0.33 + 118.0176 C6H2N2O- 1 118.0173 2.53 + 119.0254 C6H3N2O- 1 119.0251 2.58 + 130.0172 C7H2N2O- 1 130.0173 -0.83 + 130.0407 C7H4N3- 1 130.0411 -2.86 + 131.0251 C7H3N2O- 1 131.0251 -0.23 + 131.0487 C7H5N3- 1 131.0489 -1.79 + 133.0167 C2H2FN4O2- 2 133.0167 -0.16 + 133.041 C7H5N2O- 1 133.0407 1.97 + 133.0771 C8H9N2- 1 133.0771 0.07 + 134.0247 C7H4NO2- 2 134.0248 -0.16 + 138.0158 C2HF3N4- 2 138.0159 -0.59 + 143.0251 C8H3N2O- 1 143.0251 -0.1 + 144.0203 C7H2N3O- 1 144.0203 -0.49 + 145.0772 C9H9N2- 1 145.0771 0.62 + 146.0485 C8H6N2O- 1 146.0486 -0.56 + 147.0557 C8H7N2O- 1 147.0564 -5 + 148.0276 C7H4N2O2- 1 148.0278 -1.58 + 148.0405 C8H6NO2- 2 148.0404 0.56 + 149.0353 C7H5N2O2- 1 149.0357 -2.37 + 157.0044 C8HN2O2- 1 157.0044 0.53 + 158.0367 C8H4N3O- 3 158.036 4.57 + 159.0199 C8H3N2O2- 1 159.02 -0.77 + 159.0437 C8H5N3O- 1 159.0438 -0.43 + 159.056 C9H7N2O- 1 159.0564 -2.65 + 160.0383 C7H5F3N- 1 160.038 1.83 + 160.0514 C8H6N3O- 1 160.0516 -1.73 + 161.0359 C8H5N2O2- 1 161.0357 1.37 + 161.0587 C8H8F3- 2 161.0584 1.92 + 161.0723 C9H9N2O- 1 161.072 1.6 + 162.0428 C8H6N2O2- 1 162.0435 -4.27 + 171.0426 C9H6F3- 1 171.0427 -0.48 + 172.0515 C9H6N3O- 1 172.0516 -0.74 + 173.0353 C9H5N2O2- 1 173.0357 -1.92 + 173.0551 C4H8F3N2O2- 1 173.0543 4.38 + 174.0308 C8H4N3O2- 1 174.0309 -0.29 + 184.0516 C10H6N3O- 1 184.0516 -0.19 + 185.0332 C8H4F3N2- 1 185.0332 0.12 + 186.0693 C4H10F2N3O3- 4 186.0696 -1.7 + 187.0386 C9H5N3O2- 1 187.0387 -0.5 + 189.0674 C10H9N2O2- 2 189.067 2.43 + 200.0466 C10H6N3O2- 1 200.0466 0.03 + 214.0618 C11H8N3O2- 2 214.0622 -1.81 + 226.0597 C10H7F3N3- 2 226.0598 -0.03 + 263.0798 C14H10F3N2- 1 263.0802 -1.4 + 264.0765 C15H11F3O- 3 264.0767 -0.85 + 289.0689 C16H11F2O3- 2 289.0682 2.45 + 303.0866 C20H11F2N- 3 303.0865 0.22 + 304.0989 C19H14NO3- 2 304.0979 3.23 + 317.1026 C21H13F2N- 3 317.1022 1.42 + 330.0827 C17H12F2N2O3- 1 330.0821 1.64 + 331.0812 C16H10F3N4O- 4 331.0812 0.02 + 341.0666 C17H8F3N4O- 4 341.0656 3.16 + 345.0971 C22H13F2NO- 4 345.0971 0.12 + 359.0762 C17H10F3N4O2- 4 359.0761 0.07 + 373.0904 C21H11F2N4O- 3 373.0906 -0.74 +PK$NUM_PEAK: 68 +PK$PEAK: m/z int. rel.int. + 63.0116 54422.2 10 + 65.0146 54135.8 10 + 65.9985 1089155.1 202 + 76.0193 55870.3 10 + 77.0144 67473.1 12 + 89.0145 283718.2 52 + 90.0223 431971.5 80 + 93.0094 32488 6 + 104.038 125084.6 23 + 105.0219 189758.5 35 + 115.0301 38949.5 7 + 116.0256 79774.3 14 + 117.0095 168750.2 31 + 118.0176 331762.3 61 + 119.0254 54905.2 10 + 130.0172 347530.2 64 + 130.0407 146601.1 27 + 131.0251 3035717.8 563 + 131.0487 452283 83 + 133.0167 170702.3 31 + 133.041 55050.1 10 + 133.0771 110020 20 + 134.0247 257961.8 47 + 138.0158 46383.4 8 + 143.0251 96889.7 17 + 144.0203 457483.5 84 + 145.0772 48755 9 + 146.0485 1124985.4 208 + 147.0557 55634.8 10 + 148.0276 57014.6 10 + 148.0405 642428.1 119 + 149.0353 41169.5 7 + 157.0044 61823.2 11 + 158.0367 58671.7 10 + 159.0199 537539.7 99 + 159.0437 708397.1 131 + 159.056 53706.9 9 + 160.0383 34943.3 6 + 160.0514 453548 84 + 161.0359 174943.6 32 + 161.0587 213301.5 39 + 161.0723 439790.8 81 + 162.0428 62167 11 + 171.0426 140852.8 26 + 172.0515 2280453.5 423 + 173.0353 71109.8 13 + 173.0551 68715.2 12 + 174.0308 95023.7 17 + 184.0516 98782.8 18 + 185.0332 701603.4 130 + 186.0693 162654.3 30 + 187.0386 1359418.6 252 + 189.0674 372952.7 69 + 200.0466 701119.7 130 + 214.0618 59146.8 10 + 226.0597 375765.6 69 + 263.0798 152926.1 28 + 264.0765 319477.3 59 + 289.0689 136191.8 25 + 303.0866 281293.1 52 + 304.0989 464948.8 86 + 317.1026 146220.6 27 + 330.0827 61863.8 11 + 331.0812 5383157.5 999 + 341.0666 108088.6 20 + 345.0971 70146.6 13 + 359.0762 483416.9 89 + 373.0904 46924 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011057.txt b/Eawag/MSBNK-Eawag-EQ10011057.txt new file mode 100644 index 00000000000..ca5d220f22a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011057.txt @@ -0,0 +1,166 @@ +ACCESSION: MSBNK-Eawag-EQ10011057 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-492 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.393 min +MS$FOCUSED_ION: BASE_PEAK 507.1858 +MS$FOCUSED_ION: PRECURSOR_M/Z 461.1806 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-7900000000-c2d7ffde95f5034bf480 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 0.83 + 63.0115 C4HN- 1 63.0114 1.09 + 64.0067 C3N2- 1 64.0067 -0.4 + 64.0192 C4H2N- 1 64.0193 -1.51 + 65.0146 C3HN2- 1 65.0145 1.3 + 65.9985 C3NO- 1 65.9985 -0.21 + 74.0035 C5N- 1 74.0036 -1.11 + 76.0192 C5H2N- 2 76.0193 -0.45 + 77.0145 C4HN2- 1 77.0145 0.23 + 77.0271 C5H3N- 2 77.0271 0.1 + 88.0194 CHFN4- 2 88.0191 3.49 + 89.0145 C5HN2- 1 89.0145 -0.28 + 89.9984 C5NO- 1 89.9985 -1.62 + 90.0224 C5H2N2- 1 90.0223 0.18 + 91.0299 C5H3N2- 1 91.0302 -2.98 + 98.0036 C7N- 1 98.0036 -0.11 + 103.0302 C6H3N2- 1 103.0302 0.61 + 104.0377 C6H4N2- 1 104.038 -2.77 + 105.0221 C6H3NO- 2 105.022 0.36 + 105.046 C6H5N2- 1 105.0458 1.62 + 115.0301 C7H3N2- 1 115.0302 -0.73 + 116.0256 C6H2N3- 1 116.0254 1.53 + 117.0093 C6HN2O- 1 117.0094 -1.23 + 117.0459 C7H5N2- 1 117.0458 0.45 + 118.0301 C7H4NO- 2 118.0298 2.25 + 119.0251 C6H3N2O- 1 119.0251 0.33 + 129.0337 C7H3N3- 1 129.0332 3.61 + 130.0173 C7H2N2O- 1 130.0173 0.11 + 130.0412 C7H4N3- 1 130.0411 0.66 + 131.0251 C7H3N2O- 1 131.0251 -0.23 + 131.0486 C7H5N3- 1 131.0489 -2.02 + 133.0168 C7H3NO2- 2 133.0169 -0.74 + 133.0407 C7H5N2O- 1 133.0407 0.02 + 133.0774 C8H9N2- 1 133.0771 1.79 + 134.0247 C7H4NO2- 2 134.0248 -0.5 + 138.016 C2HF3N4- 2 138.0159 0.63 + 142.0411 C8H4N3- 1 142.0411 0.16 + 143.0248 C8H3N2O- 1 143.0251 -1.81 + 144.0203 C7H2N3O- 1 144.0203 -0.49 + 145.0413 C8H5N2O- 2 145.0407 3.94 + 146.0486 C8H6N2O- 1 146.0486 0.48 + 148.0274 C7H4N2O2- 1 148.0278 -2.61 + 148.0406 C8H6NO2- 3 148.0404 1.39 + 149.0359 C7H5N2O2- 1 149.0357 1.83 + 157.0038 C8HN2O2- 1 157.0044 -3.26 + 157.0279 C8H3N3O- 1 157.0282 -1.94 + 158.0366 C8H4N3O- 3 158.036 3.6 + 159.0198 C8H3N2O2- 1 159.02 -1.35 + 159.043 C8H6F3- 1 159.0427 1.9 + 159.0572 C6H8FN2O2- 1 159.0575 -2.06 + 161.0356 C8H5N2O2- 1 161.0357 -0.62 + 161.0721 C9H9N2O- 1 161.072 0.65 + 162.0674 C8H8N3O- 1 162.0673 0.78 + 171.0433 C9H5N3O- 2 171.0438 -2.73 + 172.0517 C9H6N3O- 1 172.0516 0.14 + 184.0521 C10H6N3O- 3 184.0516 2.38 + 185.0333 C8H4F3N2- 1 185.0332 0.54 + 187.0387 C9H5N3O2- 1 187.0387 0.07 + 188.047 C9H6N3O2- 3 188.0466 2.2 + 250.06 C17H8F2- 3 250.06 0.24 + 264.0759 C15H11F3O- 3 264.0767 -3.39 + 276.0749 C14H9F3N3- 2 276.0754 -1.68 +PK$NUM_PEAK: 62 +PK$PEAK: m/z int. rel.int. + 50.0037 52204.5 15 + 63.0115 229408.4 67 + 64.0067 259408.8 75 + 64.0192 88323.8 25 + 65.0146 91569.7 26 + 65.9985 3414774.8 999 + 74.0035 55476.8 16 + 76.0192 119057.7 34 + 77.0145 44208.1 12 + 77.0271 98202.1 28 + 88.0194 52103.9 15 + 89.0145 1032148.1 301 + 89.9984 73523.8 21 + 90.0224 277031 81 + 91.0299 56085.8 16 + 98.0036 32237.1 9 + 103.0302 71507.4 20 + 104.0377 111256.3 32 + 105.0221 147872.9 43 + 105.046 49089.6 14 + 115.0301 91092.5 26 + 116.0256 79495.8 23 + 117.0093 283012.9 82 + 117.0459 86464.1 25 + 118.0301 72177.9 21 + 119.0251 133665.3 39 + 129.0337 119684.9 35 + 130.0173 672328.5 196 + 130.0412 281230.2 82 + 131.0251 1351747.6 395 + 131.0486 114683.8 33 + 133.0168 71867.2 21 + 133.0407 83830.4 24 + 133.0774 50797.3 14 + 134.0247 267229.9 78 + 138.016 62907 18 + 142.0411 28539.5 8 + 143.0248 72008.6 21 + 144.0203 454510.4 132 + 145.0413 124957.1 36 + 146.0486 305012.8 89 + 148.0274 40060.7 11 + 148.0406 106012.8 31 + 149.0359 26530.7 7 + 157.0038 52090.2 15 + 157.0279 51894.1 15 + 158.0366 64514.5 18 + 159.0198 287222 84 + 159.043 47090.9 13 + 159.0572 46808.5 13 + 161.0356 60221.4 17 + 161.0721 69207.6 20 + 162.0674 30400.3 8 + 171.0433 147593.3 43 + 172.0517 818375.3 239 + 184.0521 39680.4 11 + 185.0333 251705.8 73 + 187.0387 23204.5 6 + 188.047 69188.3 20 + 250.06 117201.7 34 + 264.0759 134236.7 39 + 276.0749 70170.2 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011058.txt b/Eawag/MSBNK-Eawag-EQ10011058.txt new file mode 100644 index 00000000000..d9c28235625 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011058.txt @@ -0,0 +1,138 @@ +ACCESSION: MSBNK-Eawag-EQ10011058 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-492 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.393 min +MS$FOCUSED_ION: BASE_PEAK 507.1858 +MS$FOCUSED_ION: PRECURSOR_M/Z 461.1806 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9200000000-e92c4a1d7010ecb939bb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.69 + 62.0035 C4N- 1 62.0036 -1.52 + 63.0115 C4HN- 1 63.0114 0.54 + 64.0067 C3N2- 1 64.0067 -0.04 + 64.0193 C4H2N- 1 64.0193 0.75 + 65.0145 C3HN2- 1 65.0145 -0.34 + 65.9985 C3NO- 1 65.9985 -0.21 + 68.9957 CF3- 1 68.9958 -0.57 + 74.0037 C5N- 1 74.0036 1.36 + 76.0193 C5H2N- 2 76.0193 0.75 + 77.0146 C4HN2- 1 77.0145 0.53 + 77.0271 C5H3N- 2 77.0271 0.5 + 88.019 CHFN4- 2 88.0191 -0.41 + 89.0145 C5HN2- 1 89.0145 -0.19 + 89.9986 C5NO- 1 89.9985 0.5 + 90.0099 C4N3- 1 90.0098 1.74 + 90.0222 C5H2N2- 1 90.0223 -1.18 + 90.0351 C6H4N- 2 90.0349 2.35 + 91.0304 C5H3N2- 1 91.0302 2.81 + 98.0036 C7N- 1 98.0036 -0.65 + 103.03 C6H3N2- 1 103.0302 -1.69 + 104.0383 C6H4N2- 1 104.038 2.66 + 105.022 C6H3NO- 2 105.022 -0.22 + 105.0456 C6H5N2- 1 105.0458 -1.94 + 115.0302 C7H3N2- 1 115.0302 0.59 + 116.0254 C6H2N3- 1 116.0254 -0.37 + 117.0095 C6HN2O- 1 117.0094 0.46 + 117.0455 C7H5N2- 1 117.0458 -2.41 + 118.0299 C7H4NO- 2 118.0298 0.37 + 119.0252 C6H3N2O- 1 119.0251 0.91 + 129.0335 C7H3N3- 1 129.0332 2.31 + 130.0173 C7H2N2O- 1 130.0173 0 + 130.0411 C7H4N3- 1 130.0411 -0.05 + 131.0248 C7H3N2O- 1 131.0251 -2.33 + 133.0403 C7H5N2O- 1 133.0407 -2.97 + 134.0247 C7H4NO2- 2 134.0248 -0.5 + 142.0408 C8H4N3- 1 142.0411 -1.56 + 143.0251 C8H3N2O- 1 143.0251 0 + 144.0205 C7H2N3O- 1 144.0203 1.21 + 145.0408 C8H5N2O- 1 145.0407 0.67 + 146.0486 C8H6N2O- 1 146.0486 0.07 + 159.0197 C8H3N2O2- 1 159.02 -2.02 + 159.0563 C9H7N2O- 1 159.0564 -0.64 + 170.0359 C9H4N3O- 1 170.036 -0.61 + 171.0436 C9H5N3O- 2 171.0438 -1.48 + 172.0521 C9H6N3O- 3 172.0516 2.89 + 185.0326 C8H4F3N2- 1 185.0332 -3.01 + 250.0603 C17H8F2- 3 250.06 1.28 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 50.0036 215312.8 59 + 62.0035 57767.4 15 + 63.0115 373909.2 103 + 64.0067 415870.2 114 + 64.0193 98196.9 27 + 65.0145 159562.5 44 + 65.9985 3613943.5 999 + 68.9957 55185.9 15 + 74.0037 102893.4 28 + 76.0193 158668.9 43 + 77.0146 26753.5 7 + 77.0271 135801.2 37 + 88.019 50638.6 13 + 89.0145 1350894.5 373 + 89.9986 141006.8 38 + 90.0099 67652.6 18 + 90.0222 52227.1 14 + 90.0351 32535.6 8 + 91.0304 38420.6 10 + 98.0036 93599 25 + 103.03 37619.8 10 + 104.0383 30675.5 8 + 105.022 49718.9 13 + 105.0456 31385.9 8 + 115.0302 99339.3 27 + 116.0254 38644 10 + 117.0095 87741.7 24 + 117.0455 46854.8 12 + 118.0299 29322.9 8 + 119.0252 115222 31 + 129.0335 140203.4 38 + 130.0173 376115.9 103 + 130.0411 189802.2 52 + 131.0248 143019.5 39 + 133.0403 28244.9 7 + 134.0247 126294.6 34 + 142.0408 57132 15 + 143.0251 58928.9 16 + 144.0205 155536.2 42 + 145.0408 59076.6 16 + 146.0486 83117.9 22 + 159.0197 52954.6 14 + 159.0563 32169.7 8 + 170.0359 42802.9 11 + 171.0436 110274 30 + 172.0521 105455.2 29 + 185.0326 66251 18 + 250.0603 52660.7 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011059.txt b/Eawag/MSBNK-Eawag-EQ10011059.txt new file mode 100644 index 00000000000..221338932be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011059.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10011059 +RECORD_TITLE: BI-3406; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100110 +CH$NAME: BI-3406 +CH$NAME: N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F3N4O3 +CH$EXACT_MASS: 462.18787532 +CH$SMILES: COC1=CC2=C(C=C1O[C@H]1CCOC1)C(N[C@H](C)C1=CC(N)=CC(=C1)C(F)(F)F)=NC(C)=N2 +CH$IUPAC: InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1 +CH$LINK: PUBCHEM CID:138911318 +CH$LINK: INCHIKEY XVFDNRYZXDHTHT-PXAZEXFGSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-492 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.393 min +MS$FOCUSED_ION: BASE_PEAK 507.1858 +MS$FOCUSED_ION: PRECURSOR_M/Z 461.1806 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-34a74e702cd2e6e6e3c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.39 + 62.0036 C4N- 1 62.0036 -0.17 + 63.0114 C4HN- 1 63.0114 -0.97 + 64.0067 C3N2- 1 64.0067 0.08 + 64.0191 C4H2N- 1 64.0193 -1.99 + 65.0144 C3HN2- 1 65.0145 -1.28 + 65.9985 C3NO- 1 65.9985 -0.32 + 74.0034 C5N- 1 74.0036 -3.17 + 77.0271 C5H3N- 2 77.0271 0.4 + 89.0145 C5HN2- 1 89.0145 0.15 + 89.9985 C5NO- 1 89.9985 -0.01 + 90.0099 C4N3- 1 90.0098 1.14 + 90.0352 C6H4N- 1 90.0349 2.95 + 91.0303 C5H3N2- 1 91.0302 1.13 + 98.0037 C7N- 1 98.0036 0.83 + 115.0302 C7H3N2- 1 115.0302 0.2 + 119.0248 C6H3N2O- 1 119.0251 -2.81 + 129.0335 C7H3N3- 1 129.0332 2.19 + 130.017 C7H2N2O- 1 130.0173 -1.76 + 130.0411 C7H4N3- 1 130.0411 0.54 + 144.0205 C7H2N3O- 1 144.0203 1.42 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 50.0036 222334 70 + 62.0036 185459.4 58 + 63.0114 317191.9 100 + 64.0067 478288.4 151 + 64.0191 141263.5 44 + 65.0144 197276.3 62 + 65.9985 3148248.2 999 + 74.0034 124678.7 39 + 77.0271 65991.6 20 + 89.0145 1094411.1 347 + 89.9985 149149.4 47 + 90.0099 83751.6 26 + 90.0352 29763 9 + 91.0303 23976.4 7 + 98.0037 76392.8 24 + 115.0302 85278 27 + 119.0248 31787.6 10 + 129.0335 49921.6 15 + 130.017 168160.2 53 + 130.0411 43531.8 13 + 144.0205 34347.3 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011301.txt b/Eawag/MSBNK-Eawag-EQ10011301.txt new file mode 100644 index 00000000000..e41d814bb6a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011301.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10011301 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.133 min +MS$FOCUSED_ION: BASE_PEAK 499.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 499.17 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-07d1b0979c4409644fc7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 194.0819 C10H12NO3+ 2 194.0812 3.8 + 453.1282 C22H16F3N6O2+ 2 453.1281 0.11 + 481.1608 C24H20F3N6O2+ 1 481.1594 2.9 + 499.1702 C24H22F3N6O3+ 1 499.17 0.44 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 194.0819 989864.2 3 + 453.1282 13886611 45 + 481.1608 622965.2 2 + 499.1702 303145792 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011302.txt b/Eawag/MSBNK-Eawag-EQ10011302.txt new file mode 100644 index 00000000000..205afafaf49 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011302.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10011302 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.133 min +MS$FOCUSED_ION: BASE_PEAK 499.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 499.17 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0400900000-169b488ee1b75a8760a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.065 C4H9O+ 1 73.0648 3.04 + 122.0601 C7H8NO+ 2 122.06 0.17 + 150.0549 C8H8NO2+ 2 150.055 -0.24 + 194.0812 C10H12NO3+ 2 194.0812 0.02 + 195.0845 C6H10F3N4+ 2 195.0852 -3.62 + 410.0872 C20H11F3N5O2+ 2 410.0859 3.2 + 453.1283 C22H16F3N6O2+ 2 453.1281 0.31 + 481.1597 C24H20F3N6O2+ 1 481.1594 0.62 + 499.1702 C24H22F3N6O3+ 1 499.17 0.31 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 73.065 483604.5 3 + 122.0601 8475572 57 + 150.0549 1428739.4 9 + 194.0812 73777856 498 + 195.0845 1968767.5 13 + 410.0872 1076113.4 7 + 453.1283 147934560 999 + 481.1597 7275129 49 + 499.1702 34305272 231 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011303.txt b/Eawag/MSBNK-Eawag-EQ10011303.txt new file mode 100644 index 00000000000..6ae57d57d04 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011303.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10011303 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.133 min +MS$FOCUSED_ION: BASE_PEAK 499.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 499.17 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fkl-0900300000-ae7d7746bcd9a2692aca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0648 C4H9O+ 1 73.0648 0.12 + 78.0339 C5H4N+ 2 78.0338 1.25 + 94.0652 C6H8N+ 2 94.0651 1.08 + 96.0445 C5H6NO+ 2 96.0444 0.7 + 122.0237 C6H4NO2+ 2 122.0237 0.05 + 122.06 C7H8NO+ 2 122.06 -0.15 + 123.0632 C2H10F3O2+ 1 123.0627 3.75 + 138.055 C7H8NO2+ 2 138.055 0.13 + 148.0394 C8H6NO2+ 2 148.0393 0.65 + 150.0549 C8H8NO2+ 2 150.055 -0.24 + 166.0497 C8H8NO3+ 2 166.0499 -1.14 + 194.0812 C10H12NO3+ 2 194.0812 -0.05 + 195.0849 C6H10F3N4+ 2 195.0852 -1.74 + 269.0632 C14H7F2N4+ 3 269.0633 -0.41 + 307.0804 C19H11F2NO+ 5 307.0803 0.24 + 316.0811 C20H10F2N2+ 3 316.0807 1.42 + 332.074 C15H9F3N5O+ 4 332.0754 -4.1 + 382.0915 C24H12F2N2O+ 4 382.0912 0.71 + 394.092 C22H13F3N2O2+ 3 394.0924 -0.86 + 409.1027 C22H14F3N3O2+ 5 409.1033 -1.48 + 410.0842 C20H11F3N5O2+ 2 410.0859 -4.17 + 453.1282 C22H16F3N6O2+ 2 453.1281 0.04 + 481.1594 C24H20F3N6O2+ 1 481.1594 -0.01 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 73.0648 3211529.2 69 + 78.0339 1292011.9 27 + 94.0652 887226.4 19 + 96.0445 2486346.8 53 + 122.0237 20467258 441 + 122.06 39490416 852 + 123.0632 449593.2 9 + 138.055 36390800 785 + 148.0394 2054690.2 44 + 150.0549 5452846.5 117 + 166.0497 1043898.2 22 + 194.0812 46273668 999 + 195.0849 484929.1 10 + 269.0632 524617.4 11 + 307.0804 3183005.5 68 + 316.0811 1215115.6 26 + 332.074 627494.6 13 + 382.0915 4555448.5 98 + 394.092 3021154.2 65 + 409.1027 2882723 62 + 410.0842 11271081 243 + 453.1282 44180640 953 + 481.1594 1543455 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011304.txt b/Eawag/MSBNK-Eawag-EQ10011304.txt new file mode 100644 index 00000000000..4684fdf4509 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011304.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ10011304 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.133 min +MS$FOCUSED_ION: BASE_PEAK 499.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 499.17 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-2901000000-79a105701fa735fcde89 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0647 C4H9O+ 1 73.0648 -1.03 + 78.0338 C5H4N+ 2 78.0338 -0.81 + 79.018 C5H3O+ 2 79.0178 1.45 + 94.0289 C5H4NO+ 2 94.0287 1.25 + 94.0651 C6H8N+ 2 94.0651 -0.06 + 96.0444 C5H6NO+ 2 96.0444 0.46 + 109.0285 C6H5O2+ 2 109.0284 0.78 + 110.0599 CH7FN4O+ 2 110.0598 0.74 + 120.0444 C7H6NO+ 2 120.0444 0.27 + 122.0236 C6H4NO2+ 2 122.0237 -0.08 + 122.06 C7H8NO+ 2 122.06 -0.08 + 123.0632 C2H10F3O2+ 2 123.0627 4.06 + 138.055 C7H8NO2+ 2 138.055 0.13 + 139.0582 C2H10F3O3+ 1 139.0577 4.07 + 147.0559 F2H7N5O2+ 3 147.0562 -2.39 + 148.0396 C8H6NO2+ 3 148.0393 1.79 + 150.0551 C8H8NO2+ 2 150.055 0.78 + 166.0505 C8H8NO3+ 1 166.0499 3.91 + 194.0811 C10H12NO3+ 2 194.0812 -0.13 + 249.057 C14H6FN4+ 2 249.0571 -0.58 + 269.063 C14H7F2N4+ 2 269.0633 -1.2 + 289.0696 C14H8F3N4+ 3 289.0696 0.18 + 307.081 C19H11F2NO+ 3 307.0803 2.23 + 316.0822 C20H10F2N2+ 3 316.0807 4.9 + 332.075 C15H9F3N5O+ 4 332.0754 -1.25 + 354.0952 C18H11F3N5+ 4 354.0961 -2.6 + 382.0914 C24H12F2N2O+ 4 382.0912 0.47 + 394.0927 C22H13F3N2O2+ 3 394.0924 0.76 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 73.0647 4433438.5 122 + 78.0338 5379238.5 149 + 79.018 1072160.1 29 + 94.0289 1330100.2 36 + 94.0651 3855402.5 106 + 96.0444 9453419 261 + 109.0285 839174.9 23 + 110.0599 667426.7 18 + 120.0444 3386461.8 93 + 122.0236 28380272 786 + 122.06 36048328 999 + 123.0632 521135.8 14 + 138.055 28624058 793 + 139.0582 500059.9 13 + 147.0559 608822.2 16 + 148.0396 1964452.8 54 + 150.0551 3519150.8 97 + 166.0505 914733.5 25 + 194.0811 7590294 210 + 249.057 1340170.8 37 + 269.063 2358218.2 65 + 289.0696 2789852.8 77 + 307.081 2708577.8 75 + 316.0822 913866.1 25 + 332.075 2028687.2 56 + 354.0952 1060868.5 29 + 382.0914 9853874 273 + 394.0927 1710970.5 47 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011305.txt b/Eawag/MSBNK-Eawag-EQ10011305.txt new file mode 100644 index 00000000000..53416f54bdc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011305.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Eawag-EQ10011305 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.133 min +MS$FOCUSED_ION: BASE_PEAK 499.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 499.17 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-7910000000-71d25a2c06aa55c591a2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.54 + 54.0339 C3H4N+ 1 54.0338 1.21 + 56.0495 C3H6N+ 1 56.0495 1.23 + 65.0385 C5H5+ 2 65.0386 -0.97 + 66.0339 C4H4N+ 1 66.0338 0.54 + 67.0542 C5H7+ 2 67.0542 0.32 + 73.0648 C4H9O+ 1 73.0648 0.22 + 77.0388 C6H5+ 1 77.0386 2.46 + 78.0338 C5H4N+ 2 78.0338 -0.02 + 79.0179 C5H3O+ 2 79.0178 0.77 + 80.0495 C5H6N+ 2 80.0495 0.92 + 92.0497 C6H6N+ 2 92.0495 2.3 + 93.0572 C6H7N+ 2 93.0573 -0.98 + 94.0286 C5H4NO+ 2 94.0287 -1.27 + 94.0651 C6H8N+ 2 94.0651 0.1 + 95.0128 C5H3O2+ 2 95.0128 0.35 + 96.0444 C5H6NO+ 2 96.0444 -0.1 + 105.0448 C6H5N2+ 2 105.0447 0.93 + 109.0285 C6H5O2+ 2 109.0284 0.78 + 110.06 C6H8NO+ 2 110.06 -0.31 + 112.0392 FH5N4O2+ 2 112.0391 0.49 + 120.0445 C7H6NO+ 2 120.0444 0.59 + 122.0238 C6H4NO2+ 2 122.0237 0.86 + 122.06 C7H8NO+ 2 122.06 -0.21 + 138.055 C7H8NO2+ 2 138.055 0.24 + 242.0526 C18H7F+ 5 242.0526 -0.11 + 249.0571 C14H6FN4+ 3 249.0571 0.03 + 269.0629 C14H7F2N4+ 2 269.0633 -1.66 + 289.0695 C14H8F3N4+ 3 289.0696 -0.35 + 307.081 C19H11F2NO+ 4 307.0803 2.33 + 382.0913 C24H12F2N2O+ 4 382.0912 0.23 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 53.0385 526169.1 23 + 54.0339 366962.6 16 + 56.0495 423346.4 19 + 65.0385 908085.1 41 + 66.0339 951566.2 43 + 67.0542 526167.9 23 + 73.0648 2182580 99 + 77.0388 677086.1 30 + 78.0338 11138364 505 + 79.0179 1709903.8 77 + 80.0495 540738 24 + 92.0497 1163414 52 + 93.0572 340862.9 15 + 94.0286 3846624.8 174 + 94.0651 4488837.5 203 + 95.0128 5031772 228 + 96.0444 14676386 666 + 105.0448 534477.1 24 + 109.0285 601033.7 27 + 110.06 763995 34 + 112.0392 1118195.8 50 + 120.0445 4802133 217 + 122.0238 22013140 999 + 122.06 18332116 831 + 138.055 14445269 655 + 242.0526 1106267.6 50 + 249.0571 2693354 122 + 269.0629 3428940.8 155 + 289.0695 2869803.5 130 + 307.081 1784640.9 80 + 382.0913 1679324.1 76 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011306.txt b/Eawag/MSBNK-Eawag-EQ10011306.txt new file mode 100644 index 00000000000..600a77726b4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011306.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ10011306 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.133 min +MS$FOCUSED_ION: BASE_PEAK 499.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 499.17 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00fs-9610000000-51faa33e75749764acd7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.11 + 54.0339 C3H4N+ 1 54.0338 0.86 + 56.0496 C3H6N+ 1 56.0495 1.37 + 65.0385 C5H5+ 2 65.0386 -0.5 + 66.0338 C4H4N+ 1 66.0338 -0.39 + 67.0179 C4H3O+ 1 67.0178 1.47 + 67.0544 C5H7+ 1 67.0542 2.48 + 70.0286 C3H4NO+ 1 70.0287 -2.19 + 73.0649 C4H9O+ 1 73.0648 0.85 + 77.0387 C6H5+ 2 77.0386 0.98 + 78.0338 C5H4N+ 2 78.0338 -0.02 + 79.0179 C5H3O+ 2 79.0178 0.87 + 80.0494 C5H6N+ 2 80.0495 -0.79 + 92.0496 C6H6N+ 2 92.0495 1.47 + 93.0574 C6H7N+ 2 93.0573 0.57 + 94.0288 C5H4NO+ 2 94.0287 0.92 + 94.0652 C6H8N+ 2 94.0651 0.35 + 95.0129 C5H3O2+ 2 95.0128 1.07 + 95.0491 C6H7O+ 2 95.0491 -0.31 + 96.0444 C5H6NO+ 2 96.0444 -0.02 + 104.0496 C7H6N+ 2 104.0495 0.75 + 110.0601 C6H8NO+ 2 110.06 0.52 + 120.0444 C7H6NO+ 2 120.0444 0.33 + 121.0524 C2H6FN4O+ 2 121.052 3.44 + 122.0239 C6H4NO2+ 2 122.0237 2.05 + 122.035 C5H4N3O+ 2 122.0349 1.02 + 122.0601 C7H8NO+ 2 122.06 0.23 + 138.0551 C7H8NO2+ 2 138.055 0.79 + 142.0528 C9H6N2+ 3 142.0525 1.67 + 193.0637 C12H7N3+ 4 193.0634 1.32 + 194.0718 C4H8F2N6O+ 5 194.0722 -2.36 + 219.0662 C13H7N4+ 1 219.0665 -1.45 + 222.0466 C18H6+ 6 222.0464 0.75 + 242.0526 C18H7F+ 5 242.0526 -0.11 + 249.0574 C19H7N+ 4 249.0573 0.27 + 269.0632 C14H7F2N4+ 3 269.0633 -0.52 + 289.0693 C14H8F3N4+ 2 289.0696 -0.98 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 53.0386 917242.6 50 + 54.0339 794601.8 43 + 56.0496 886034.8 48 + 65.0385 1948273.4 107 + 66.0338 2397256.2 132 + 67.0179 582717.6 32 + 67.0544 779840.4 42 + 70.0286 767939.4 42 + 73.0649 855237.9 47 + 77.0387 1044551.5 57 + 78.0338 16193721 891 + 79.0179 2140038.5 117 + 80.0494 672631.4 37 + 92.0496 1651004.2 90 + 93.0574 760765.6 41 + 94.0288 7091090.5 390 + 94.0652 3224094 177 + 95.0129 5226221.5 287 + 95.0491 549126.9 30 + 96.0444 18140592 999 + 104.0496 4834182 266 + 110.0601 976572.1 53 + 120.0444 4860601.5 267 + 121.0524 849217.1 46 + 122.0239 13211143 727 + 122.035 2431625.5 133 + 122.0601 9750405 536 + 138.0551 7186662.5 395 + 142.0528 407155.9 22 + 193.0637 2069260.9 113 + 194.0718 471322 25 + 219.0662 818632.9 45 + 222.0466 664621.9 36 + 242.0526 1718975.8 94 + 249.0574 3779705.5 208 + 269.0632 2316017.8 127 + 289.0693 1155717.2 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011307.txt b/Eawag/MSBNK-Eawag-EQ10011307.txt new file mode 100644 index 00000000000..c736166a0f2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011307.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-Eawag-EQ10011307 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.133 min +MS$FOCUSED_ION: BASE_PEAK 499.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 499.17 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00os-9200000000-c04db6ef4d47f7dc0b22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 2.41 + 54.0338 C3H4N+ 1 54.0338 -0.13 + 56.0496 C3H6N+ 1 56.0495 2.53 + 64.0181 C4H2N+ 1 64.0182 -1.13 + 65.0385 C5H5+ 2 65.0386 -0.97 + 66.0338 C4H4N+ 1 66.0338 -0.5 + 67.0177 C4H3O+ 1 67.0178 -1.72 + 67.0541 C5H7+ 2 67.0542 -1.39 + 70.0288 C3H4NO+ 1 70.0287 0.2 + 76.0181 C5H2N+ 2 76.0182 -1.33 + 77.0385 C6H5+ 2 77.0386 -0.7 + 78.0338 C5H4N+ 2 78.0338 -0.22 + 79.0179 C5H3O+ 2 79.0178 0.48 + 79.0417 C5H5N+ 2 79.0417 0.02 + 92.0495 C6H6N+ 2 92.0495 -0.02 + 93.0571 C6H7N+ 2 93.0573 -2.62 + 94.0287 C5H4NO+ 2 94.0287 0.03 + 94.0651 C6H8N+ 2 94.0651 -0.06 + 95.0128 C5H3O2+ 2 95.0128 -0.05 + 95.0492 C6H7O+ 2 95.0491 0.26 + 96.0444 C5H6NO+ 2 96.0444 0.3 + 104.0494 C7H6N+ 2 104.0495 -0.94 + 105.0447 C6H5N2+ 2 105.0447 -0.52 + 112.0392 FH5N4O2+ 2 112.0391 0.43 + 120.0445 C7H6NO+ 2 120.0444 0.52 + 121.0519 C2H6FN4O+ 2 121.052 -0.65 + 122.0237 C6H4NO2+ 2 122.0237 0.3 + 122.0349 C5H4N3O+ 2 122.0349 -0.29 + 138.055 C7H8NO2+ 2 138.055 0.13 + 140.0494 C10H6N+ 2 140.0495 -0.31 + 166.052 C6H5FN5+ 2 166.0523 -1.84 + 193.0637 C12H7N3+ 4 193.0634 1.47 + 194.0719 C4H8F2N6O+ 5 194.0722 -1.88 + 222.0472 C18H6+ 5 222.0464 3.57 + 242.0529 C18H7F+ 5 242.0526 1.02 + 249.0574 C19H7N+ 4 249.0573 0.45 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 53.0387 1033184.4 69 + 54.0338 1552181.4 103 + 56.0496 979870 65 + 64.0181 1017514.6 68 + 65.0385 3112432.8 208 + 66.0338 4910815 328 + 67.0177 365263.3 24 + 67.0541 844821.9 56 + 70.0288 523189.2 34 + 76.0181 1394538.5 93 + 77.0385 1469306.6 98 + 78.0338 14934718 999 + 79.0179 1494461.6 99 + 79.0417 1251821 83 + 92.0495 1305703.1 87 + 93.0571 717147.8 47 + 94.0287 4280816.5 286 + 94.0651 1091119.1 72 + 95.0128 1988760 133 + 95.0492 833465.1 55 + 96.0444 10387863 694 + 104.0494 2372566.2 158 + 105.0447 845867 56 + 112.0392 1114247.9 74 + 120.0445 2308425.2 154 + 121.0519 583529.3 39 + 122.0237 2291359.5 153 + 122.0349 1091321.2 72 + 138.055 1579485.8 105 + 140.0494 596961.3 39 + 166.052 1003467.6 67 + 193.0637 1455709.4 97 + 194.0719 427409.1 28 + 222.0472 1014164.8 67 + 242.0529 580540.8 38 + 249.0574 1126901.9 75 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011308.txt b/Eawag/MSBNK-Eawag-EQ10011308.txt new file mode 100644 index 00000000000..57250dd5d56 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011308.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10011308 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.133 min +MS$FOCUSED_ION: BASE_PEAK 499.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 499.17 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9100000000-370397aee4b765e50138 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.76 + 54.0338 C3H4N+ 1 54.0338 -0.27 + 56.0495 C3H6N+ 1 56.0495 0.28 + 63.0231 C5H3+ 1 63.0229 2.61 + 64.0182 C4H2N+ 1 64.0182 -0.06 + 65.026 C4H3N+ 1 65.026 -0.46 + 65.0385 C5H5+ 2 65.0386 -0.62 + 66.0338 C4H4N+ 1 66.0338 0.31 + 67.054 C5H7+ 2 67.0542 -3.44 + 68.9948 CF3+ 1 68.9947 2.05 + 75.023 C6H3+ 2 75.0229 1.4 + 76.0184 C5H2N+ 1 76.0182 2.78 + 77.0387 C6H5+ 2 77.0386 1.08 + 78.0338 C5H4N+ 2 78.0338 -0.02 + 79.0179 C5H3O+ 2 79.0178 0.48 + 79.0417 C5H5N+ 2 79.0417 0.21 + 80.0496 C5H6N+ 2 80.0495 1.02 + 92.0496 C6H6N+ 2 92.0495 1.89 + 93.0576 C6H7N+ 1 93.0573 2.95 + 94.0288 C5H4NO+ 2 94.0287 0.19 + 95.0128 C5H3O2+ 2 95.0128 0.11 + 95.0492 C6H7O+ 2 95.0491 0.74 + 96.0444 C5H6NO+ 2 96.0444 -0.1 + 104.0497 C7H6N+ 2 104.0495 2.07 + 105.0448 C6H5N2+ 2 105.0447 0.27 + 114.034 C8H4N+ 2 114.0338 1.27 + 120.0445 C7H6NO+ 2 120.0444 1.03 + 129.045 C8H5N2+ 3 129.0447 2.42 + 140.0498 C10H6N+ 3 140.0495 2.41 + 164.0495 C12H6N+ 2 164.0495 -0.06 + 165.0444 C6H4FN5+ 2 165.0445 -0.57 + 166.0519 C6H5FN5+ 2 166.0523 -2.48 + 193.0635 C12H7N3+ 3 193.0634 0.29 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 53.0386 1005812.9 90 + 54.0338 1399259.4 126 + 56.0495 444484.9 40 + 63.0231 737726 66 + 64.0182 1960916.5 176 + 65.026 416314.1 37 + 65.0385 2521621.2 227 + 66.0338 4766201 429 + 67.054 392440.1 35 + 68.9948 406795.1 36 + 75.023 600070.4 54 + 76.0184 1976813.2 178 + 77.0387 1255356.5 113 + 78.0338 11085009 999 + 79.0179 955399.1 86 + 79.0417 1587530 143 + 80.0496 664935.6 59 + 92.0496 415344.6 37 + 93.0576 660414.6 59 + 94.0288 1335166.9 120 + 95.0128 663898.2 59 + 95.0492 823835.2 74 + 96.0444 5338091 481 + 104.0497 979271 88 + 105.0448 789019.2 71 + 114.034 862120.6 77 + 120.0445 552162.6 49 + 129.045 763134.9 68 + 140.0498 782968.2 70 + 164.0495 645975.1 58 + 165.0444 1162300.5 104 + 166.0519 1230929 110 + 193.0635 391659.3 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011309.txt b/Eawag/MSBNK-Eawag-EQ10011309.txt new file mode 100644 index 00000000000..ddb7e0c69b3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011309.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10011309 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-530 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.133 min +MS$FOCUSED_ION: BASE_PEAK 499.1699 +MS$FOCUSED_ION: PRECURSOR_M/Z 499.17 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9100000000-2b289b63a0db3df2f1ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.83 + 63.0229 C5H3+ 2 63.0229 -1.02 + 64.0182 C4H2N+ 1 64.0182 -0.17 + 65.026 C4H3N+ 1 65.026 -0.69 + 65.0388 C5H5+ 1 65.0386 3.02 + 66.0338 C4H4N+ 1 66.0338 -1.08 + 67.0417 C4H5N+ 1 67.0417 0.47 + 68.9947 CF3+ 1 68.9947 1.05 + 75.0043 C3HF2+ 1 75.0041 3.32 + 75.023 C6H3+ 2 75.0229 1.1 + 76.0181 C5H2N+ 2 76.0182 -1.03 + 77.0386 C6H5+ 2 77.0386 -0.21 + 78.0338 C5H4N+ 2 78.0338 -0.42 + 79.0179 C5H3O+ 2 79.0178 0.77 + 79.0417 C5H5N+ 2 79.0417 0.41 + 80.0496 C5H6N+ 2 80.0495 1.02 + 96.0444 C5H6NO+ 2 96.0444 0.06 + 104.0496 C7H6N+ 2 104.0495 1.26 + 114.0342 C8H4N+ 2 114.0338 3.27 + 129.045 C8H5N2+ 2 129.0447 1.83 + 165.0446 C6H4FN5+ 2 165.0445 0.45 + 166.0518 C6H5FN5+ 2 166.0523 -3.4 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 54.0338 785741.4 130 + 63.0229 1734446.8 288 + 64.0182 2363940.2 392 + 65.026 527226.9 87 + 65.0388 1790690.8 297 + 66.0338 2074199.1 344 + 67.0417 821311.3 136 + 68.9947 852024.8 141 + 75.0043 377386 62 + 75.023 885399.4 147 + 76.0181 2284424.8 379 + 77.0386 613567.4 101 + 78.0338 6014703.5 999 + 79.0179 445295.2 73 + 79.0417 1565164.2 259 + 80.0496 398825.6 66 + 96.0444 2181520.2 362 + 104.0496 576319.9 95 + 114.0342 835962.8 138 + 129.045 577459.1 95 + 165.0446 720352.8 119 + 166.0518 633598.8 105 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011351.txt b/Eawag/MSBNK-Eawag-EQ10011351.txt new file mode 100644 index 00000000000..187597787ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011351.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10011351 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-528 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.144 min +MS$FOCUSED_ION: BASE_PEAK 497.1551 +MS$FOCUSED_ION: PRECURSOR_M/Z 497.1554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-1b6cfa5dcca3310611ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 497.1555 C24H20F3N6O3- 1 497.1554 0.11 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 497.1555 79933256 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011352.txt b/Eawag/MSBNK-Eawag-EQ10011352.txt new file mode 100644 index 00000000000..4e640edffe5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011352.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10011352 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-528 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.144 min +MS$FOCUSED_ION: BASE_PEAK 497.1551 +MS$FOCUSED_ION: PRECURSOR_M/Z 497.1554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-61db8a43c981747a027b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.0301 C5H4NO- 2 94.0298 2.29 + 212.0441 C9H5F3N3- 2 212.0441 -0.25 + 272.1048 C14H14N3O3- 2 272.1041 2.87 + 330.0605 C23H7FN2- 4 330.0599 1.9 + 382.0924 C24H12F2N2O- 4 382.0923 0.18 + 408.1113 C23H14N5O3- 1 408.1102 2.66 + 423.0815 C23H9F2N6O- 2 423.0811 0.76 + 470.1453 C23H19F3N5O3- 1 470.1445 1.66 + 478.138 C24H17F3N6O2- 1 478.1371 1.92 + 479.1444 C24H18F3N6O2- 1 479.1449 -0.97 + 481.136 C24H18F3N5O3- 1 481.1367 -1.45 + 497.1555 C24H20F3N6O3- 1 497.1554 0.11 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 94.0301 135570.5 3 + 212.0441 1759052.8 41 + 272.1048 150052.7 3 + 330.0605 799250.2 19 + 382.0924 202336 4 + 408.1113 437549.6 10 + 423.0815 759629.4 18 + 470.1453 1122938.2 26 + 478.138 207462.8 4 + 479.1444 2458748.8 58 + 481.136 694867.8 16 + 497.1555 41964804 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011353.txt b/Eawag/MSBNK-Eawag-EQ10011353.txt new file mode 100644 index 00000000000..915881e9fca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011353.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10011353 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-528 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.144 min +MS$FOCUSED_ION: BASE_PEAK 497.1551 +MS$FOCUSED_ION: PRECURSOR_M/Z 497.1554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-1092300000-e4c5aa467464b87fb933 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0504 CH5FN4- 2 92.0504 0.63 + 94.0298 C5H4NO- 2 94.0298 -0.79 + 120.0454 C7H6NO- 2 120.0455 -0.45 + 212.044 C9H5F3N3- 2 212.0441 -0.68 + 213.0461 C7H5F2N5O- 4 213.0468 -3.28 + 226.0232 C9H3F3N3O- 4 226.0234 -0.8 + 235.0627 C13H7N4O- 3 235.0625 0.77 + 262.0597 C13H7F3N3- 3 262.0598 -0.06 + 272.1048 C14H14N3O3- 2 272.1041 2.65 + 330.0609 C23H7FN2- 5 330.0599 3.01 + 354.0967 C18H11F3N5- 2 354.0972 -1.53 + 408.07 C23H8F2N5O- 2 408.0702 -0.64 + 423.0812 C23H9F2N6O- 2 423.0811 0.11 + 478.1372 C24H17F3N6O2- 1 478.1371 0.2 + 479.1432 C24H18F3N6O2- 1 479.1449 -3.46 + 481.1353 C24H18F3N5O3- 1 481.1367 -3.04 + 497.1553 C24H20F3N6O3- 1 497.1554 -0.2 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 92.0504 202043.1 22 + 94.0298 1445219 162 + 120.0454 923746.6 104 + 212.044 8868906 999 + 213.0461 150202.6 16 + 226.0232 243446.2 27 + 235.0627 146886.3 16 + 262.0597 95644.9 10 + 272.1048 131567.1 14 + 330.0609 2295794.2 258 + 354.0967 267851.2 30 + 408.07 342744.5 38 + 423.0812 916802.8 103 + 478.1372 118268.4 13 + 479.1432 450114.9 50 + 481.1353 117137.2 13 + 497.1553 1697362.6 191 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011354.txt b/Eawag/MSBNK-Eawag-EQ10011354.txt new file mode 100644 index 00000000000..633bd294886 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011354.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10011354 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-528 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.144 min +MS$FOCUSED_ION: BASE_PEAK 497.1551 +MS$FOCUSED_ION: PRECURSOR_M/Z 497.1554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-3091000000-864a43d5f9e07ddccb15 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9957 CF3- 1 68.9958 -0.24 + 92.0504 CH5FN4- 2 92.0504 0.22 + 93.0344 CH4FN3O- 2 93.0344 0.22 + 94.0297 C5H4NO- 2 94.0298 -0.96 + 120.0455 C7H6NO- 2 120.0455 -0.01 + 164.0315 C4H3F3N4- 2 164.0315 -0.21 + 212.0439 C9H5F3N3- 2 212.0441 -0.75 + 213.0467 C7H5F2N5O- 3 213.0468 -0.27 + 226.0229 C9H3F3N3O- 5 226.0234 -2.08 + 235.0621 C13H7N4O- 2 235.0625 -1.76 + 236.0583 C12H6N5O- 3 236.0578 2.34 + 262.0587 C13H7F3N3- 2 262.0598 -4.02 + 312.0891 C18H10N5O- 4 312.0891 -0.11 + 330.0604 C23H7FN2- 4 330.0599 1.72 + 354.0959 C18H11F3N5- 4 354.0972 -3.77 + 382.0927 C24H12F2N2O- 5 382.0923 0.9 + 408.0704 C23H8F2N5O- 2 408.0702 0.48 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 68.9957 113169.4 11 + 92.0504 623518.8 65 + 93.0344 151026.5 15 + 94.0297 2842271.8 298 + 120.0455 696722.4 73 + 164.0315 346889.5 36 + 212.0439 9513876 999 + 213.0467 244335.3 25 + 226.0229 265392 27 + 235.0621 95959.7 10 + 236.0583 78350.9 8 + 262.0587 129433.5 13 + 312.0891 58455.3 6 + 330.0604 620635.6 65 + 354.0959 68974 7 + 382.0927 469290.6 49 + 408.0704 167924.6 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011355.txt b/Eawag/MSBNK-Eawag-EQ10011355.txt new file mode 100644 index 00000000000..656cb1cf546 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011355.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10011355 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-528 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.144 min +MS$FOCUSED_ION: BASE_PEAK 497.1551 +MS$FOCUSED_ION: PRECURSOR_M/Z 497.1554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-5090000000-bd2eb31217c958b9443c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.035 C4H4N- 1 66.0349 0.93 + 68.9958 CF3- 1 68.9958 0.98 + 88.0004 C3F2N- 1 88.0004 -0.61 + 90.0351 C6H4N- 2 90.0349 1.5 + 92.0504 CH5FN4- 2 92.0504 0.39 + 93.0344 CH4FN3O- 2 93.0344 0.3 + 94.0297 C5H4NO- 2 94.0298 -1.04 + 200.0455 C10H7F3O- 3 200.0454 0.2 + 212.0439 C9H5F3N3- 2 212.0441 -0.9 + 226.0233 C9H3F3N3O- 5 226.0234 -0.12 + 312.0888 C18H10N5O- 3 312.0891 -0.89 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 66.035 101226.5 12 + 68.9958 177015.7 22 + 88.0004 68553.1 8 + 90.0351 75978.2 9 + 92.0504 670926.6 83 + 93.0344 101609.4 12 + 94.0297 3657372 457 + 200.0455 99196.3 12 + 212.0439 7985361.5 999 + 226.0233 144622.5 18 + 312.0888 75502.4 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011356.txt b/Eawag/MSBNK-Eawag-EQ10011356.txt new file mode 100644 index 00000000000..25e9414a77b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011356.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10011356 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-528 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.144 min +MS$FOCUSED_ION: BASE_PEAK 497.1551 +MS$FOCUSED_ION: PRECURSOR_M/Z 497.1554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dl-8590000000-09076bcb0685277c3520 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0146 C3HN2- 1 65.0145 0.95 + 66.035 C4H4N- 1 66.0349 1.86 + 68.9958 CF3- 1 68.9958 1.09 + 88.0006 C3F2N- 1 88.0004 2.16 + 94.0298 C5H4NO- 2 94.0298 -0.63 + 120.0456 C7H6NO- 2 120.0455 1.14 + 164.0316 C4H3F3N4- 2 164.0315 0.35 + 212.044 C9H5F3N3- 2 212.0441 -0.54 + 213.0464 C7H5F2N5O- 4 213.0468 -1.92 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 65.0146 101026.5 23 + 66.035 129199.4 29 + 68.9958 181626.8 41 + 88.0006 116623.1 26 + 94.0298 3455466 792 + 120.0456 138718.6 31 + 164.0316 2368591.8 543 + 212.044 4355296.5 999 + 213.0464 102257.6 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011357.txt b/Eawag/MSBNK-Eawag-EQ10011357.txt new file mode 100644 index 00000000000..261c26384d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011357.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10011357 +RECORD_TITLE: BI-1935; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100113 +CH$NAME: BI-1935 +CH$NAME: 1-(2-ethoxyethyl)-6-oxo-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H21F3N6O3 +CH$EXACT_MASS: 498.162723192 +CH$SMILES: CCOCCN1C=C(C=CC1=O)C(=O)NC1=NC=C(C=C1)N1N=C(C=C1C(F)(F)F)C1=CC=CN=C1 +CH$IUPAC: InChI=1S/C24H21F3N6O3/c1-2-36-11-10-32-15-17(5-8-22(32)34)23(35)30-21-7-6-18(14-29-21)33-20(24(25,26)27)12-19(31-33)16-4-3-9-28-13-16/h3-9,12-15H,2,10-11H2,1H3,(H,29,30,35) +CH$LINK: PUBCHEM CID:57861407 +CH$LINK: INCHIKEY KMESAVNRPDKZCQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-528 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.144 min +MS$FOCUSED_ION: BASE_PEAK 497.1551 +MS$FOCUSED_ION: PRECURSOR_M/Z 497.1554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9200000000-bf66afdde8b2c7156bfa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0146 C3HN2- 1 65.0145 0.95 + 66.0351 C4H4N- 1 66.0349 3.24 + 68.9958 CF3- 1 68.9958 0.2 + 88.0005 C3F2N- 1 88.0004 0.51 + 89.0145 C5HN2- 2 89.0145 -0.45 + 90.0351 C6H4N- 2 90.0349 2.52 + 92.0505 CH5FN4- 2 92.0504 0.88 + 94.0298 C5H4NO- 2 94.0298 -0.55 + 164.0316 C4H3F3N4- 2 164.0315 0.16 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 65.0146 172032.9 85 + 66.0351 181303.2 90 + 68.9958 135479.1 67 + 88.0005 103118.3 51 + 89.0145 99991.3 49 + 90.0351 110217.8 54 + 92.0505 81170.9 40 + 94.0298 2006271 999 + 164.0316 712815.8 354 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011501.txt b/Eawag/MSBNK-Eawag-EQ10011501.txt new file mode 100644 index 00000000000..2c68590d1ea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011501.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10011501 +RECORD_TITLE: BI-5524; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100115 +CH$NAME: BI-5524 +CH$NAME: (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:77844888 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.573 min +MS$FOCUSED_ION: BASE_PEAK 513.174 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0900000000-26b973f17e07d32fd49b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0657 C6H9N2O2+ 1 141.0659 -0.79 + 142.0692 CH10N4O4+ 2 142.0697 -3.07 + 355.106 C20H14F3N2O+ 2 355.1053 2.1 + 399.1142 C24H16FN2O3+ 2 399.1139 0.75 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 141.0657 75953392 999 + 142.0692 1666371.9 21 + 355.106 4952150.5 65 + 399.1142 2652546.8 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011502.txt b/Eawag/MSBNK-Eawag-EQ10011502.txt new file mode 100644 index 00000000000..f5d640385f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011502.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10011502 +RECORD_TITLE: BI-5524; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100115 +CH$NAME: BI-5524 +CH$NAME: (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:77844888 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.573 min +MS$FOCUSED_ION: BASE_PEAK 513.174 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-1904000000-798361d25662d91ddcb2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.46 + 98.06 C5H8NO+ 2 98.06 -0.3 + 116.0706 C5H10NO2+ 2 116.0706 0.05 + 141.0658 C6H9N2O2+ 1 141.0659 -0.47 + 142.0699 CH10N4O4+ 1 142.0697 1.98 + 252.0636 C13H9F3NO+ 2 252.0631 2.18 + 355.1056 C20H14F3N2O+ 2 355.1053 0.81 + 356.1094 C20H16F2NO3+ 5 356.1093 0.37 + 398.1112 C26H16F2O2+ 4 398.1113 -0.24 + 399.1124 C24H16FN2O3+ 1 399.1139 -3.84 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 55.0542 1430459.1 11 + 98.06 19388474 161 + 116.0706 862235.2 7 + 141.0658 119771664 999 + 142.0699 1761809.4 14 + 252.0636 1613156.9 13 + 355.1056 26975438 224 + 356.1094 1608383.1 13 + 398.1112 35777848 298 + 399.1124 1651775.8 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011503.txt b/Eawag/MSBNK-Eawag-EQ10011503.txt new file mode 100644 index 00000000000..aebe4a551d9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011503.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10011503 +RECORD_TITLE: BI-5524; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100115 +CH$NAME: BI-5524 +CH$NAME: (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:77844888 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.573 min +MS$FOCUSED_ION: BASE_PEAK 513.174 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0k97-9744000000-8e20999d87f8150c662c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.46 + 69.9923 C2NO2+ 1 69.9924 -0.87 + 70.0651 C4H8N+ 1 70.0651 -0.35 + 87.0189 C2H3N2O2+ 1 87.0189 0.39 + 98.06 C5H8NO+ 2 98.06 -0.61 + 99.0191 C3H3N2O2+ 1 99.0189 2.07 + 116.0708 C5H10NO2+ 2 116.0706 1.63 + 141.0658 C6H9N2O2+ 1 141.0659 -0.47 + 213.0273 C9H4F3N2O+ 1 213.027 1.35 + 252.063 C13H9F3NO+ 3 252.0631 -0.18 + 253.0666 C16H10FO2+ 4 253.0659 2.75 + 313.0937 C18H12F3N2+ 2 313.0947 -3.3 + 335.0973 C23H12FN2+ 3 335.0979 -1.71 + 355.1054 C20H14F3N2O+ 2 355.1053 0.38 + 356.1079 C20H16F2NO3+ 6 356.1093 -3.74 + 398.1113 C26H16F2O2+ 4 398.1113 -0.08 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 55.0542 8161659 133 + 69.9923 2130900.8 34 + 70.0651 1346892.8 22 + 87.0189 1224908.1 20 + 98.06 60890376 996 + 99.0191 873137.1 14 + 116.0708 1991866.9 32 + 141.0658 61020984 999 + 213.0273 1692464.1 27 + 252.063 31566028 516 + 253.0666 1843976.4 30 + 313.0937 898830.3 14 + 335.0973 444604.5 7 + 355.1054 26807350 438 + 356.1079 2619550.8 42 + 398.1113 2435414.2 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011504.txt b/Eawag/MSBNK-Eawag-EQ10011504.txt new file mode 100644 index 00000000000..3b44b514e09 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011504.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10011504 +RECORD_TITLE: BI-5524; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100115 +CH$NAME: BI-5524 +CH$NAME: (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:77844888 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.573 min +MS$FOCUSED_ION: BASE_PEAK 513.174 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f6t-9240000000-0cf4d947c70d6d808ffa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.66 + 56.0495 C3H6N+ 1 56.0495 0.28 + 69.9923 C2NO2+ 1 69.9924 -0.55 + 70.065 C4H8N+ 1 70.0651 -1.44 + 87.0187 C2H3N2O2+ 1 87.0189 -2.33 + 98.06 C5H8NO+ 2 98.06 -0.61 + 99.0188 C3H3N2O2+ 1 99.0189 -0.54 + 116.0499 C8H6N+ 2 116.0495 3.5 + 116.0705 C5H10NO2+ 2 116.0706 -0.67 + 141.0658 C6H9N2O2+ 1 141.0659 -0.47 + 160.0374 C7H5F3N+ 2 160.0369 3.17 + 166.0654 C12H8N+ 3 166.0651 1.81 + 188.0312 C8H5F3NO+ 3 188.0318 -3.14 + 198.0531 C10H6N4O+ 2 198.0536 -2.44 + 211.061 C11H8F3N+ 2 211.0603 3.31 + 213.0272 C9H4F3N2O+ 1 213.027 0.71 + 224.0679 C12H9F3N+ 1 224.0682 -1.3 + 252.0631 C13H9F3NO+ 3 252.0631 -0.06 + 313.0958 C18H12F3N2+ 2 313.0947 3.52 + 327.1108 C19H14F3N2+ 1 327.1104 1.28 + 354.0981 C20H13F3N2O+ 2 354.0974 1.7 + 355.1059 C20H14F3N2O+ 2 355.1053 1.67 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 55.0542 15584460 324 + 56.0495 375434.1 7 + 69.9923 9746109 203 + 70.065 2842738 59 + 87.0187 2547532.8 53 + 98.06 47908524 999 + 99.0188 1704536.4 35 + 116.0499 502360.8 10 + 116.0705 897769.4 18 + 141.0658 13764262 287 + 160.0374 1384566.9 28 + 166.0654 1756543.4 36 + 188.0312 1623548.5 33 + 198.0531 445021.2 9 + 211.061 976334.1 20 + 213.0272 2218711.8 46 + 224.0679 1424862.8 29 + 252.0631 32088590 669 + 313.0958 1193624.5 24 + 327.1108 565957 11 + 354.0981 665497.1 13 + 355.1059 2817643.8 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011505.txt b/Eawag/MSBNK-Eawag-EQ10011505.txt new file mode 100644 index 00000000000..03962a7b13c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011505.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ10011505 +RECORD_TITLE: BI-5524; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100115 +CH$NAME: BI-5524 +CH$NAME: (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:77844888 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.573 min +MS$FOCUSED_ION: BASE_PEAK 513.174 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ldj-9220000000-032c8b8f19208a4435ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.46 + 56.0131 C2H2NO+ 1 56.0131 0.43 + 56.0495 C3H6N+ 1 56.0495 1.1 + 69.9923 C2NO2+ 1 69.9924 -0.22 + 70.0651 C4H8N+ 1 70.0651 -0.9 + 87.0189 C2H3N2O2+ 1 87.0189 0.13 + 98.06 C5H8NO+ 2 98.06 -0.37 + 99.019 C3H3N2O2+ 1 99.0189 0.76 + 115.0543 C9H7+ 2 115.0542 0.38 + 116.0493 C8H6N+ 2 116.0495 -1.69 + 140.0492 C5H5FN4+ 2 140.0493 -0.41 + 141.066 C6H9N2O2+ 1 141.0659 0.83 + 145.0258 C7H4F3+ 1 145.026 -1.28 + 154.0658 C11H8N+ 3 154.0651 4.16 + 160.0368 C7H5F3N+ 1 160.0369 -0.55 + 166.0647 C7H7FN4+ 2 166.0649 -1.49 + 167.0723 C7H8FN4+ 2 167.0728 -2.92 + 173.0323 C7H4F3N2+ 1 173.0321 0.93 + 188.0318 C8H5F3NO+ 1 188.0318 0.35 + 196.0368 C10H5F3N+ 1 196.0369 -0.45 + 198.0534 C10H6N4O+ 2 198.0536 -1.2 + 211.0598 C11H8F3N+ 1 211.0603 -2.47 + 213.0276 C9H4F3N2O+ 1 213.027 2.64 + 224.0681 C12H9F3N+ 1 224.0682 -0.35 + 243.0919 C17H11N2+ 2 243.0917 0.84 + 252.063 C13H9F3NO+ 3 252.0631 -0.24 + 253.0664 C16H10FO2+ 4 253.0659 1.97 + 313.0946 C18H12F3N2+ 2 313.0947 -0.28 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 55.0542 20108732 923 + 56.0131 1029466.6 47 + 56.0495 552629.3 25 + 69.9923 19899566 914 + 70.0651 3746585 172 + 87.0189 2854672.5 131 + 98.06 21741810 999 + 99.019 1330354.1 61 + 115.0543 444899.4 20 + 116.0493 815519.4 37 + 140.0492 1354319 62 + 141.066 2406224 110 + 145.0258 2315583.8 106 + 154.0658 386971.2 17 + 160.0368 4557475.5 209 + 166.0647 3211323 147 + 167.0723 760033.1 34 + 173.0323 728469.2 33 + 188.0318 980267.2 45 + 196.0368 721769.9 33 + 198.0534 700228.5 32 + 211.0598 884043.9 40 + 213.0276 673611.6 30 + 224.0681 4155903.5 190 + 243.0919 636669.8 29 + 252.063 15769548 724 + 253.0664 1128557.8 51 + 313.0946 614358.2 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011506.txt b/Eawag/MSBNK-Eawag-EQ10011506.txt new file mode 100644 index 00000000000..03baa2983c5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011506.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ10011506 +RECORD_TITLE: BI-5524; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100115 +CH$NAME: BI-5524 +CH$NAME: (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:77844888 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.573 min +MS$FOCUSED_ION: BASE_PEAK 513.174 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-066r-9310000000-f157e316bf215a39127c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.18 + 56.013 C2H2NO+ 1 56.0131 -1.54 + 69.9923 C2NO2+ 1 69.9924 -0.22 + 70.065 C4H8N+ 1 70.0651 -1.33 + 87.019 C2H3N2O2+ 1 87.0189 0.83 + 98.06 C5H8NO+ 2 98.06 -0.14 + 99.0194 C3H3N2O2+ 1 99.0189 4.69 + 116.0495 C8H6N+ 2 116.0495 0.54 + 128.0495 C9H6N+ 2 128.0495 0.5 + 139.0543 C11H7+ 2 139.0542 0.86 + 140.0493 C5H5FN4+ 2 140.0493 0.13 + 145.0258 C7H4F3+ 1 145.026 -1.17 + 154.0657 C11H8N+ 4 154.0651 3.46 + 160.037 C7H5F3N+ 1 160.0369 0.78 + 166.0649 C7H7FN4+ 2 166.0649 0.07 + 167.0725 C7H8FN4+ 2 167.0728 -1.74 + 173.0321 C7H4F3N2+ 1 173.0321 0.13 + 183.0676 C7H8FN4O+ 2 183.0677 -0.15 + 196.037 C10H5F3N+ 1 196.0369 0.48 + 198.0538 C10H6N4O+ 2 198.0536 0.95 + 211.0599 C11H8F3N+ 1 211.0603 -2.18 + 214.0473 C10H7F3NO+ 2 214.0474 -0.58 + 224.0684 C12H9F3N+ 2 224.0682 1.29 + 242.0837 C17H10N2+ 1 242.0838 -0.75 + 243.0912 C17H11N2+ 2 243.0917 -1.86 + 252.0631 C13H9F3NO+ 3 252.0631 -0.06 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 55.0542 18592452 549 + 56.013 1762375.6 52 + 69.9923 33803272 999 + 70.065 2767066.8 81 + 87.019 1767881.1 52 + 98.06 6243049.5 184 + 99.0194 514145.9 15 + 116.0495 618610.8 18 + 128.0495 953638.6 28 + 139.0543 919257.7 27 + 140.0493 3320443.8 98 + 145.0258 5155076.5 152 + 154.0657 711670.6 21 + 160.037 4021639.8 118 + 166.0649 2551903 75 + 167.0725 626359.3 18 + 173.0321 788053 23 + 183.0676 707063.1 20 + 196.037 2256289.5 66 + 198.0538 628380.6 18 + 211.0599 548008.1 16 + 214.0473 1035806.6 30 + 224.0684 4625767.5 136 + 242.0837 409300.6 12 + 243.0912 886527.4 26 + 252.0631 6083428.5 179 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011507.txt b/Eawag/MSBNK-Eawag-EQ10011507.txt new file mode 100644 index 00000000000..01e3e5a4cbc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011507.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10011507 +RECORD_TITLE: BI-5524; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100115 +CH$NAME: BI-5524 +CH$NAME: (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:77844888 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.573 min +MS$FOCUSED_ION: BASE_PEAK 513.174 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9300000000-b838291ae01fd7365ff7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.32 + 56.0131 C2H2NO+ 1 56.0131 0.91 + 69.9923 C2NO2+ 1 69.9924 -0.33 + 87.0187 C2H3N2O2+ 1 87.0189 -2.24 + 89.0386 C7H5+ 2 89.0386 0.61 + 113.0389 C9H5+ 2 113.0386 2.66 + 115.0543 C9H7+ 2 115.0542 0.58 + 116.0494 C8H6N+ 2 116.0495 -0.84 + 128.0495 C9H6N+ 2 128.0495 0.14 + 133.026 C6H4F3+ 1 133.026 0.32 + 145.0259 C7H4F3+ 1 145.026 -0.64 + 148.0305 C7H3FN3+ 2 148.0306 -0.52 + 153.0574 C11H7N+ 2 153.0573 0.68 + 154.0654 C11H8N+ 3 154.0651 1.48 + 160.0368 C7H5F3N+ 1 160.0369 -0.55 + 166.0651 C12H8N+ 2 166.0651 -0.03 + 169.0258 C9H4F3+ 1 169.026 -1.05 + 196.0366 C10H5F3N+ 1 196.0369 -1.23 + 214.0475 C10H7F3NO+ 1 214.0474 0.13 + 224.0673 C12H9F3N+ 2 224.0682 -3.89 + 242.0838 C17H10N2+ 2 242.0838 -0.24 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 55.0542 8005303 202 + 56.0131 1667251.8 42 + 69.9923 39443500 999 + 87.0187 372638.8 9 + 89.0386 1131192.8 28 + 113.0389 1245509.1 31 + 115.0543 1901708 48 + 116.0494 636530 16 + 128.0495 653627.5 16 + 133.026 713476.1 18 + 145.0259 6421506.5 162 + 148.0305 476032.2 12 + 153.0574 502372.1 12 + 154.0654 1258209.4 31 + 160.0368 769145.5 19 + 166.0651 1047390.2 26 + 169.0258 609249.9 15 + 196.0366 1810651.6 45 + 214.0475 436862.8 11 + 224.0673 570654.1 14 + 242.0838 717162.9 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011508.txt b/Eawag/MSBNK-Eawag-EQ10011508.txt new file mode 100644 index 00000000000..b0a5f3307bb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011508.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10011508 +RECORD_TITLE: BI-5524; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100115 +CH$NAME: BI-5524 +CH$NAME: (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:77844888 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.573 min +MS$FOCUSED_ION: BASE_PEAK 513.174 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9200000000-146914bf5ce77bc86643 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -1.5 + 56.013 C2H2NO+ 1 56.0131 -2.43 + 63.0229 C5H3+ 2 63.0229 -1.08 + 65.0388 C5H5+ 1 65.0386 3.84 + 68.9946 CF3+ 1 68.9947 -1.27 + 69.9923 C2NO2+ 1 69.9924 -0.66 + 75.004 C3HF2+ 1 75.0041 -1.15 + 95.0291 C6H4F+ 2 95.0292 -0.09 + 95.049 CH6FN3O+ 2 95.0489 0.67 + 113.0389 C9H5+ 2 113.0386 2.99 + 115.0543 C9H7+ 2 115.0542 0.71 + 123.0353 C6H4FN2+ 1 123.0353 0.24 + 125.0197 C7H3F2+ 2 125.0197 -0.65 + 128.0498 C9H6N+ 3 128.0495 2.88 + 133.0263 C6H4F3+ 1 133.026 2.5 + 139.0543 C11H7+ 2 139.0542 0.31 + 140.0491 C5H5FN4+ 2 140.0493 -1.39 + 145.0261 C7H4F3+ 1 145.026 1.04 + 154.0651 C11H8N+ 2 154.0651 0 + 169.0258 C9H4F3+ 1 169.026 -0.68 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 55.0541 2542224.5 50 + 56.013 2052139.2 40 + 63.0229 1570316.2 30 + 65.0388 375809.2 7 + 68.9946 683756 13 + 69.9923 50749364 999 + 75.004 855756.7 16 + 95.0291 1174281.2 23 + 95.049 507845.5 9 + 113.0389 2992410.5 58 + 115.0543 1649731.2 32 + 123.0353 940712.4 18 + 125.0197 1510726.8 29 + 128.0498 397489.9 7 + 133.0263 326508.4 6 + 139.0543 1386501.4 27 + 140.0491 4669838 91 + 145.0261 3024161.8 59 + 154.0651 724810.1 14 + 169.0258 749515.2 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011509.txt b/Eawag/MSBNK-Eawag-EQ10011509.txt new file mode 100644 index 00000000000..b7db2e87593 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011509.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10011509 +RECORD_TITLE: BI-5524; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100115 +CH$NAME: BI-5524 +CH$NAME: (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:77844888 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.573 min +MS$FOCUSED_ION: BASE_PEAK 513.174 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-c1d24577e8f749ec9081 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.013 C2H2NO+ 1 56.0131 -0.73 + 63.0229 C5H3+ 2 63.0229 0.13 + 65.0386 C5H5+ 2 65.0386 0.44 + 68.9947 CF3+ 1 68.9947 0.83 + 69.9923 C2NO2+ 1 69.9924 -0.55 + 74.0151 C6H2+ 2 74.0151 -0.28 + 75.0041 C3HF2+ 1 75.0041 0.78 + 89.0385 C7H5+ 2 89.0386 -0.42 + 95.0292 C6H4F+ 2 95.0292 0.39 + 95.0489 CH6FN3O+ 2 95.0489 -0.37 + 99.004 C5HF2+ 2 99.0041 -0.88 + 113.0386 C9H5+ 2 113.0386 0.36 + 115.0543 C9H7+ 2 115.0542 0.58 + 123.0354 C6H4FN2+ 1 123.0353 0.43 + 125.0197 C7H3F2+ 2 125.0197 -0.28 + 139.0546 C11H7+ 3 139.0542 2.39 + 145.026 C7H4F3+ 1 145.026 0.09 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 56.013 764137.8 19 + 63.0229 3386141 85 + 65.0386 864118 21 + 68.9947 1026774.3 25 + 69.9923 39596328 999 + 74.0151 1281452.6 32 + 75.0041 990437.6 24 + 89.0385 2636203.2 66 + 95.0292 840987.4 21 + 95.0489 511950.5 12 + 99.004 523932.3 13 + 113.0386 2780956.2 70 + 115.0543 1032950.6 26 + 123.0354 695547.6 17 + 125.0197 428726.1 10 + 139.0546 702212.2 17 + 145.026 469277.3 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011551.txt b/Eawag/MSBNK-Eawag-EQ10011551.txt new file mode 100644 index 00000000000..e03600b79f5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011551.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10011551 +RECORD_TITLE: BI-5524; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100115 +CH$NAME: BI-5524 +CH$NAME: (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:77844888 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-543 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.628 min +MS$FOCUSED_ION: BASE_PEAK 557.1653 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.1599 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-bcefa91415e9fa597c17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 353.0907 C20H12F3N2O- 2 353.0907 -0.03 + 354.0938 C15H13F3N4O3- 6 354.0945 -1.98 + 396.0966 C26H14F2O2- 4 396.0967 -0.24 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 353.0907 2753598.2 999 + 354.0938 159786 57 + 396.0966 93101 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011552.txt b/Eawag/MSBNK-Eawag-EQ10011552.txt new file mode 100644 index 00000000000..5c01b74b056 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011552.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10011552 +RECORD_TITLE: BI-5524; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100115 +CH$NAME: BI-5524 +CH$NAME: (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:77844888 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-543 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.628 min +MS$FOCUSED_ION: BASE_PEAK 557.1653 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.1599 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-338329130474bf47f885 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0349 C7H4N- 2 102.0349 0.06 + 156.046 C10H6NO- 4 156.0455 3.37 + 222.0536 C12H7F3N- 1 222.0536 -0.1 + 240.0649 C12H9F3NO- 2 240.0642 3.12 + 325.0952 C19H12F3N2- 2 325.0958 -1.88 + 353.0908 C20H12F3N2O- 2 353.0907 0.14 + 354.0933 C15H13F3N4O3- 6 354.0945 -3.44 + 396.0972 C26H14F2O2- 5 396.0967 1.15 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 102.0349 162291.1 89 + 156.046 12065.1 6 + 222.0536 145347.3 80 + 240.0649 10899.8 6 + 325.0952 97238.2 53 + 353.0908 1813585.6 999 + 354.0933 101541 55 + 396.0972 24825.5 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011553.txt b/Eawag/MSBNK-Eawag-EQ10011553.txt new file mode 100644 index 00000000000..8208244be81 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011553.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10011553 +RECORD_TITLE: BI-5524; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100115 +CH$NAME: BI-5524 +CH$NAME: (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:77844888 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-543 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.628 min +MS$FOCUSED_ION: BASE_PEAK 557.1653 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.1599 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0935000000-9a6911a9d01c5caa1bec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0349 C7H4N- 2 102.0349 0.06 + 103.0386 C2H5N3O2- 1 103.0387 -1.25 + 128.0505 C9H6N- 2 128.0506 -0.46 + 155.0373 C5H4FN4O- 2 155.0375 -0.85 + 156.0458 C10H6NO- 3 156.0455 1.81 + 160.0382 C7H5F3N- 1 160.038 1.26 + 184.0382 C9H5F3N- 2 184.038 1.09 + 202.0473 C12H6F2N- 2 202.0474 -0.15 + 222.0536 C12H7F3N- 2 222.0536 0.18 + 240.0651 C12H9F3NO- 2 240.0642 3.89 + 285.0835 C16H11F2N2O- 2 285.0845 -3.5 + 309.0651 C18H8F3N2- 1 309.0645 1.9 + 323.0801 C19H10F3N2- 2 323.0802 -0.02 + 325.096 C19H12F3N2- 1 325.0958 0.47 + 337.06 C19H8F3N2O- 1 337.0594 1.78 + 351.076 C22H11N2O3- 2 351.0775 -4.41 + 353.0907 C20H12F3N2O- 2 353.0907 0.05 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 102.0349 751900.9 999 + 103.0386 17156.5 22 + 128.0505 11747.4 15 + 155.0373 50576.6 67 + 156.0458 60625.5 80 + 160.0382 9022.3 11 + 184.0382 13056.7 17 + 202.0473 16540.6 21 + 222.0536 326043.2 433 + 240.0651 12413.5 16 + 285.0835 13319.1 17 + 309.0651 88804.9 117 + 323.0801 32372.8 43 + 325.096 169004 224 + 337.06 20595.7 27 + 351.076 17674.6 23 + 353.0907 275471 365 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011554.txt b/Eawag/MSBNK-Eawag-EQ10011554.txt new file mode 100644 index 00000000000..153e1a38341 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011554.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10011554 +RECORD_TITLE: BI-5524; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100115 +CH$NAME: BI-5524 +CH$NAME: (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:77844888 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-543 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.628 min +MS$FOCUSED_ION: BASE_PEAK 557.1653 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.1599 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0911000000-2c56aeab8dfc0cf9e2c6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0349 C7H4N- 2 102.0349 -0.09 + 103.0385 C2H5N3O2- 1 103.0387 -1.84 + 128.0504 C9H6N- 2 128.0506 -1.06 + 155.0379 C10H5NO- 3 155.0377 1.41 + 156.0455 C10H6NO- 2 156.0455 0.15 + 160.0379 C7H5F3N- 1 160.038 -0.55 + 184.0378 C9H5F3N- 1 184.038 -1.07 + 202.0474 C12H6F2N- 2 202.0474 0.08 + 222.0536 C12H7F3N- 2 222.0536 0.18 + 309.0647 C18H8F3N2- 1 309.0645 0.61 + 323.0807 C19H10F3N2- 1 323.0802 1.68 + 337.0595 C19H8F3N2O- 2 337.0594 0.33 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 102.0349 783246.4 999 + 103.0385 13544.4 17 + 128.0504 37076.5 47 + 155.0379 24783 31 + 156.0455 39638.4 50 + 160.0379 8436.3 10 + 184.0378 16678.1 21 + 202.0474 59716.3 76 + 222.0536 116848.9 149 + 309.0647 115472.8 147 + 323.0807 26901.5 34 + 337.0595 17099.3 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011555.txt b/Eawag/MSBNK-Eawag-EQ10011555.txt new file mode 100644 index 00000000000..bb793b0ea95 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011555.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10011555 +RECORD_TITLE: BI-5524; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100115 +CH$NAME: BI-5524 +CH$NAME: (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:77844888 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-543 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.628 min +MS$FOCUSED_ION: BASE_PEAK 557.1653 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.1599 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0901000000-b303448f60790710c653 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0349 C7H4N- 2 102.0349 -0.24 + 103.0383 C2H5N3O2- 1 103.0387 -4.51 + 128.0507 C9H6N- 2 128.0506 1.09 + 145.027 C7H4F3- 1 145.0271 -0.65 + 202.048 C12H6F2N- 3 202.0474 3.17 + 222.0534 C12H7F3N- 1 222.0536 -0.78 + 309.0648 C18H8F3N2- 1 309.0645 0.81 + 323.0792 C19H10F3N2- 2 323.0802 -3.04 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 102.0349 607979.2 999 + 103.0383 13565.7 22 + 128.0507 43215.9 71 + 145.027 8814.3 14 + 202.048 28237.9 46 + 222.0534 33163.7 54 + 309.0648 108662.4 178 + 323.0792 16676.1 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011556.txt b/Eawag/MSBNK-Eawag-EQ10011556.txt new file mode 100644 index 00000000000..e3a069eed3d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011556.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10011556 +RECORD_TITLE: BI-5524; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100115 +CH$NAME: BI-5524 +CH$NAME: (4R)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:77844888 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-543 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.628 min +MS$FOCUSED_ION: BASE_PEAK 557.1653 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.1599 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0901000000-b4dad90ae0f584d3233e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0349 C7H4N- 2 102.0349 -0.24 + 128.0511 C9H6N- 3 128.0506 3.95 + 269.0527 C15H7F2N2O- 2 269.0532 -1.98 + 309.0639 C18H8F3N2- 2 309.0645 -1.86 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 102.0349 332794.6 999 + 128.0511 22306.3 66 + 269.0527 20439.1 61 + 309.0639 52231.9 156 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011601.txt b/Eawag/MSBNK-Eawag-EQ10011601.txt new file mode 100644 index 00000000000..46915baff9a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011601.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10011601 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.794 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-12491609f390dfeb932f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 304.2272 C19H30NO2+ 1 304.2271 0.15 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 304.2272 2342401792 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011602.txt b/Eawag/MSBNK-Eawag-EQ10011602.txt new file mode 100644 index 00000000000..04d05297bc7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011602.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10011602 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.794 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-0c22c6681bd1b0c96686 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 272.2007 C18H26NO+ 1 272.2009 -0.81 + 304.2272 C19H30NO2+ 1 304.2271 0.25 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 272.2007 20776686 10 + 304.2272 2042247168 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011603.txt b/Eawag/MSBNK-Eawag-EQ10011603.txt new file mode 100644 index 00000000000..1d081c18edf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011603.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10011603 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.794 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0119000000-565d7a71d583d9a00fc3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.49 + 70.0651 C4H8N+ 1 70.0651 -1.01 + 72.081 C4H10N+ 1 72.0808 2.73 + 73.065 C4H9O+ 1 73.0648 2.41 + 84.0806 C5H10N+ 1 84.0808 -1.5 + 86.0964 C5H12N+ 1 86.0964 -0.32 + 102.0913 C5H12NO+ 1 102.0913 0.08 + 116.1066 C6H14NO+ 1 116.107 -2.98 + 133.0648 C9H9O+ 1 133.0648 0.34 + 145.0649 C10H9O+ 1 145.0648 0.64 + 147.0808 C10H11O+ 1 147.0804 2.12 + 159.0806 C11H11O+ 1 159.0804 0.87 + 173.0961 C12H13O+ 1 173.0961 -0.06 + 187.1117 C13H15O+ 1 187.1117 -0.44 + 189.1275 C13H17O+ 1 189.1274 0.32 + 272.2012 C18H26NO+ 1 272.2009 1.21 + 304.2272 C19H30NO2+ 1 304.2271 0.46 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 57.0699 8494757 6 + 70.0651 25521128 19 + 72.081 28864388 21 + 73.065 4506474.5 3 + 84.0806 4192266 3 + 86.0964 63502768 48 + 102.0913 66866592 50 + 116.1066 6869353 5 + 133.0648 5823365 4 + 145.0649 7854639 5 + 147.0808 7513310.5 5 + 159.0806 69517848 52 + 173.0961 20480442 15 + 187.1117 74638128 56 + 189.1275 21834366 16 + 272.2012 165597024 125 + 304.2272 1319804544 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011604.txt b/Eawag/MSBNK-Eawag-EQ10011604.txt new file mode 100644 index 00000000000..a723f99361c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011604.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10011604 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.794 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uki-4913000000-5bd771479474586297f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.73 + 57.0698 C4H9+ 1 57.0699 -0.91 + 58.0652 C3H8N+ 1 58.0651 0.73 + 69.0698 C5H9+ 1 69.0699 -1.34 + 70.0651 C4H8N+ 1 70.0651 0.19 + 72.0808 C4H10N+ 1 72.0808 -0.02 + 73.0647 C4H9O+ 1 73.0648 -1.03 + 84.0806 C5H10N+ 1 84.0808 -2.14 + 86.0965 C5H12N+ 1 86.0964 0.39 + 102.0914 C5H12NO+ 1 102.0913 0.38 + 116.1071 C6H14NO+ 1 116.107 0.9 + 131.0859 C10H11+ 1 131.0855 2.71 + 133.0647 C9H9O+ 1 133.0648 -0.92 + 145.0648 C10H9O+ 1 145.0648 -0.09 + 147.0805 C10H11O+ 1 147.0804 0.36 + 159.0805 C11H11O+ 1 159.0804 0.68 + 172.0885 C12H12O+ 1 172.0883 1.08 + 173.096 C12H13O+ 1 173.0961 -0.32 + 187.1118 C13H15O+ 1 187.1117 0.29 + 189.1276 C13H17O+ 1 189.1274 1.21 + 215.1432 C15H19O+ 1 215.143 0.75 + 272.201 C18H26NO+ 1 272.2009 0.31 + 304.2275 C19H30NO2+ 1 304.2271 1.16 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 55.0542 4668570.5 16 + 57.0698 21459224 77 + 58.0652 8805431 31 + 69.0698 7310437.5 26 + 70.0651 116674592 423 + 72.0808 63870888 232 + 73.0647 15560716 56 + 84.0806 9361276 34 + 86.0965 118162272 429 + 102.0914 120812632 438 + 116.1071 6417246.5 23 + 131.0859 8081926.5 29 + 133.0647 19887666 72 + 145.0648 28832390 104 + 147.0805 48063448 174 + 159.0805 157267536 571 + 172.0885 34610504 125 + 173.096 49718468 180 + 187.1118 196232688 713 + 189.1276 25292016 91 + 215.1432 5988091 21 + 272.201 137320864 498 + 304.2275 274925376 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011605.txt b/Eawag/MSBNK-Eawag-EQ10011605.txt new file mode 100644 index 00000000000..667ac427a88 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011605.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ10011605 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.794 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05g0-4900000000-9bab3e559f57cae2148e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0545 C4H7+ 1 55.0542 4.25 + 57.0699 C4H9+ 1 57.0699 0.76 + 58.0652 C3H8N+ 1 58.0651 0.6 + 69.0701 C5H9+ 1 69.0699 3.08 + 70.0651 C4H8N+ 1 70.0651 -0.14 + 72.0808 C4H10N+ 1 72.0808 -0.02 + 73.0649 C4H9O+ 1 73.0648 0.95 + 84.0809 C5H10N+ 1 84.0808 1.13 + 86.0965 C5H12N+ 1 86.0964 0.66 + 91.0542 C7H7+ 1 91.0542 -0.83 + 102.0913 C5H12NO+ 1 102.0913 -0.66 + 105.07 C8H9+ 1 105.0699 0.95 + 107.0496 C7H7O+ 1 107.0491 4.32 + 119.0855 C9H11+ 1 119.0855 0.16 + 129.0696 C10H9+ 1 129.0699 -2.47 + 131.0855 C10H11+ 1 131.0855 -0.44 + 133.0649 C9H9O+ 1 133.0648 0.69 + 141.0701 C11H9+ 1 141.0699 1.84 + 144.0565 C10H8O+ 1 144.057 -2.97 + 145.0647 C10H9O+ 1 145.0648 -0.94 + 145.1012 C11H13+ 1 145.1012 0.16 + 147.0804 C10H11O+ 1 147.0804 -0.06 + 158.0728 C11H10O+ 1 158.0726 0.86 + 159.0805 C11H11O+ 1 159.0804 0.39 + 159.1165 C12H15+ 1 159.1168 -2.15 + 169.1016 C13H13+ 1 169.1012 2.72 + 172.0881 C12H12O+ 1 172.0883 -0.96 + 173.096 C12H13O+ 1 173.0961 -0.76 + 187.1117 C13H15O+ 1 187.1117 -0.44 + 189.128 C13H17O+ 1 189.1274 3.47 + 272.2005 C18H26NO+ 1 272.2009 -1.37 + 304.2281 C19H30NO2+ 1 304.2271 3.16 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 55.0545 5312383 28 + 57.0699 26603002 141 + 58.0652 11632002 61 + 69.0701 10867682 57 + 70.0651 187937680 999 + 72.0808 56570544 300 + 73.0649 21467082 114 + 84.0809 14948393 79 + 86.0965 77347504 411 + 91.0542 6462799 34 + 102.0913 66896500 355 + 105.07 5507073.5 29 + 107.0496 9528694 50 + 119.0855 4851090.5 25 + 129.0696 4552678 24 + 131.0855 37382604 198 + 133.0649 23651934 125 + 141.0701 12757037 67 + 144.0565 16179470 86 + 145.0647 45387952 241 + 145.1012 12924540 68 + 147.0804 83754224 445 + 158.0728 14554718 77 + 159.0805 157083680 834 + 159.1165 48935684 260 + 169.1016 14130566 75 + 172.0881 109248360 580 + 173.096 46049196 244 + 187.1117 127281640 676 + 189.128 8857666 47 + 272.2005 21746550 115 + 304.2281 18566316 98 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011606.txt b/Eawag/MSBNK-Eawag-EQ10011606.txt new file mode 100644 index 00000000000..cfc52ae2d16 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011606.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ10011606 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.794 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-4900000000-783fc2fac61fb0c7ac59 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.66 + 57.0698 C4H9+ 1 57.0699 -1.31 + 58.0651 C3H8N+ 1 58.0651 -0.39 + 69.0699 C5H9+ 1 69.0699 0.65 + 70.0651 C4H8N+ 1 70.0651 -0.46 + 72.0807 C4H10N+ 1 72.0808 -1.18 + 73.0648 C4H9O+ 1 73.0648 -0.2 + 84.0807 C5H10N+ 1 84.0808 -1.32 + 86.0966 C5H12N+ 1 86.0964 1.63 + 91.0541 C7H7+ 1 91.0542 -1.34 + 102.0914 C5H12NO+ 1 102.0913 0.31 + 105.0701 C8H9+ 1 105.0699 1.67 + 107.0492 C7H7O+ 1 107.0491 0.26 + 115.054 C9H7+ 1 115.0542 -1.68 + 117.07 C9H9+ 1 117.0699 1.37 + 119.0853 C9H11+ 1 119.0855 -2.02 + 129.0701 C10H9+ 1 129.0699 2.02 + 131.0496 C9H7O+ 1 131.0491 3.12 + 131.0855 C10H11+ 1 131.0855 0.03 + 133.0648 C9H9O+ 1 133.0648 0.23 + 141.0698 C11H9+ 1 141.0699 -0.54 + 144.0569 C10H8O+ 1 144.057 -0.53 + 144.0934 C11H12+ 1 144.0934 0.26 + 145.0649 C10H9O+ 1 145.0648 0.54 + 145.1013 C11H13+ 1 145.1012 1.11 + 147.0803 C10H11O+ 1 147.0804 -0.68 + 157.0647 C11H9O+ 1 157.0648 -0.7 + 158.0727 C11H10O+ 1 158.0726 0.28 + 159.0806 C11H11O+ 1 159.0804 0.97 + 159.1165 C12H15+ 1 159.1168 -2.15 + 169.1012 C13H13+ 1 169.1012 -0.08 + 172.0882 C12H12O+ 1 172.0883 -0.34 + 173.0962 C12H13O+ 1 173.0961 0.39 + 187.1118 C13H15O+ 1 187.1117 0.37 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 55.0542 7873944 49 + 57.0698 16357653 103 + 58.0651 8644994 54 + 69.0699 6804980.5 43 + 70.0651 157791664 999 + 72.0807 38941800 246 + 73.0648 23310844 147 + 84.0807 9152859 57 + 86.0966 26779332 169 + 91.0541 20977158 132 + 102.0914 21497294 136 + 105.0701 10395103 65 + 107.0492 12441416 78 + 115.054 10436050 66 + 117.07 12383092 78 + 119.0853 12264972 77 + 129.0701 15563641 98 + 131.0496 3404270 21 + 131.0855 40836408 258 + 133.0648 9008349 57 + 141.0698 29132792 184 + 144.0569 35368836 223 + 144.0934 9913475 62 + 145.0649 36230772 229 + 145.1013 12529161 79 + 147.0803 47028624 297 + 157.0647 16388687 103 + 158.0727 29382036 186 + 159.0806 68968680 436 + 159.1165 34109540 215 + 169.1012 13859362 87 + 172.0882 148202560 938 + 173.0962 12790301 80 + 187.1118 32219788 203 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011607.txt b/Eawag/MSBNK-Eawag-EQ10011607.txt new file mode 100644 index 00000000000..cc0d85331cf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011607.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ10011607 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.794 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05vo-2900000000-22a1660d426de76c2bfe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.46 + 57.0699 C4H9+ 1 57.0699 0.89 + 58.0652 C3H8N+ 1 58.0651 0.93 + 70.0651 C4H8N+ 1 70.0651 0.3 + 72.0808 C4H10N+ 1 72.0808 0.62 + 73.0649 C4H9O+ 1 73.0648 1.06 + 77.0387 C6H5+ 1 77.0386 1.08 + 79.0543 C6H7+ 1 79.0542 0.57 + 91.0543 C7H7+ 1 91.0542 0.59 + 95.0495 C6H7O+ 1 95.0491 4.03 + 103.0543 C8H7+ 1 103.0542 0.86 + 105.07 C8H9+ 1 105.0699 1.31 + 107.0491 C7H7O+ 1 107.0491 -0.81 + 115.0541 C9H7+ 1 115.0542 -0.75 + 116.0623 C9H8+ 1 116.0621 2.16 + 117.0699 C9H9+ 1 117.0699 0.14 + 119.0856 C9H11+ 1 119.0855 0.8 + 127.0542 C10H7+ 1 127.0542 -0.01 + 128.0623 C10H8+ 1 128.0621 1.91 + 129.07 C10H9+ 1 129.0699 0.6 + 130.0777 C10H10+ 1 130.0777 0.02 + 131.0496 C9H7O+ 1 131.0491 3.47 + 131.0858 C10H11+ 1 131.0855 2.24 + 132.057 C9H8O+ 1 132.057 0.11 + 141.0702 C11H9+ 1 141.0699 2.17 + 143.0859 C11H11+ 1 143.0855 2.8 + 144.0571 C10H8O+ 1 144.057 0.74 + 144.0934 C11H12+ 1 144.0934 0.04 + 145.0649 C10H9O+ 1 145.0648 0.43 + 147.0804 C10H11O+ 1 147.0804 -0.27 + 152.062 C12H8+ 1 152.0621 -0.05 + 153.0699 C12H9+ 1 153.0699 0.46 + 157.0647 C11H9O+ 1 157.0648 -0.7 + 158.0729 C11H10O+ 1 158.0726 1.93 + 159.0806 C11H11O+ 1 159.0804 0.87 + 171.0802 C12H11O+ 1 171.0804 -1.69 + 172.0883 C12H12O+ 1 172.0883 -0.07 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 55.0542 7174046 80 + 57.0699 6272809 70 + 58.0652 5022078 56 + 70.0651 50449716 563 + 72.0808 8370639 93 + 73.0649 8699125 97 + 77.0387 6136890 68 + 79.0543 10268659 114 + 91.0543 60318392 673 + 95.0495 3812957.8 42 + 103.0543 10078704 112 + 105.07 16352389 182 + 107.0491 23568006 263 + 115.0541 54280148 605 + 116.0623 23692076 264 + 117.0699 17652222 196 + 119.0856 9566798 106 + 127.0542 12445071 138 + 128.0623 26281184 293 + 129.07 76856848 857 + 130.0777 11657429 130 + 131.0496 9827662 109 + 131.0858 18169996 202 + 132.057 11746884 131 + 141.0702 25404644 283 + 143.0859 7746214.5 86 + 144.0571 44513832 496 + 144.0934 12307586 137 + 145.0649 22215508 247 + 147.0804 9812369 109 + 152.062 5274360 58 + 153.0699 14023139 156 + 157.0647 89516192 999 + 158.0729 19740756 220 + 159.0806 7178977 80 + 171.0802 17316794 193 + 172.0883 71430024 797 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011608.txt b/Eawag/MSBNK-Eawag-EQ10011608.txt new file mode 100644 index 00000000000..e2deced607f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011608.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ10011608 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.794 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00or-1900000000-a86425e3c09e79d473cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0419 C3H5N+ 1 55.0417 3.68 + 65.0386 C5H5+ 1 65.0386 1.02 + 70.0652 C4H8N+ 1 70.0651 1.06 + 77.0387 C6H5+ 1 77.0386 2.17 + 91.0543 C7H7+ 1 91.0542 0.34 + 95.0493 C6H7O+ 1 95.0491 1.3 + 103.0544 C8H7+ 1 103.0542 1.82 + 105.0699 C8H9+ 1 105.0699 0.58 + 107.0493 C7H7O+ 1 107.0491 1.75 + 115.0542 C9H7+ 1 115.0542 0.12 + 116.062 C9H8+ 1 116.0621 -0.86 + 117.0698 C9H9+ 1 117.0699 -0.71 + 127.0543 C10H7+ 1 127.0542 0.23 + 128.0621 C10H8+ 1 128.0621 0.36 + 129.0699 C10H9+ 1 129.0699 0.13 + 131.0489 C9H7O+ 1 131.0491 -1.77 + 132.0575 C9H8O+ 1 132.057 3.8 + 141.0702 C11H9+ 1 141.0699 2.49 + 143.0857 C11H11+ 1 143.0855 1.2 + 144.0568 C10H8O+ 1 144.057 -1.49 + 145.0653 C10H9O+ 1 145.0648 3.38 + 152.0624 C12H8+ 1 152.0621 2.46 + 153.0703 C12H9+ 1 153.0699 2.95 + 157.0649 C11H9O+ 1 157.0648 0.47 + 171.0807 C12H11O+ 1 171.0804 1.79 + 172.0881 C12H12O+ 1 172.0883 -0.78 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 55.0419 3769083 37 + 65.0386 7506086 74 + 70.0652 12208445 120 + 77.0387 21662914 214 + 91.0543 54237684 536 + 95.0493 14888456 147 + 103.0544 13355856 132 + 105.0699 8838117 87 + 107.0493 20215046 200 + 115.0542 100953256 999 + 116.062 28759930 284 + 117.0698 5682262.5 56 + 127.0543 16772904 165 + 128.0621 83899768 830 + 129.0699 67079544 663 + 131.0489 12866981 127 + 132.0575 4294176.5 42 + 141.0702 11802950 116 + 143.0857 7051190 69 + 144.0568 27274506 269 + 145.0653 10799118 106 + 152.0624 9034174 89 + 153.0703 11125383 110 + 157.0649 65618620 649 + 171.0807 11701950 115 + 172.0881 8021509.5 79 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011609.txt b/Eawag/MSBNK-Eawag-EQ10011609.txt new file mode 100644 index 00000000000..73cd7cafad8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011609.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10011609 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.794 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00or-2900000000-f91fd06bea0002b258f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 2.27 + 55.0418 C3H5N+ 1 55.0417 1.95 + 65.0384 C5H5+ 1 65.0386 -2.61 + 77.0385 C6H5+ 1 77.0386 -0.61 + 79.0541 C6H7+ 1 79.0542 -1.37 + 91.0541 C7H7+ 1 91.0542 -1.67 + 95.049 C6H7O+ 1 95.0491 -1.35 + 103.054 C8H7+ 1 103.0542 -2.62 + 107.0492 C7H7O+ 1 107.0491 0.68 + 115.0542 C9H7+ 1 115.0542 -0.28 + 116.062 C9H8+ 1 116.0621 -0.53 + 127.0544 C10H7+ 1 127.0542 1.73 + 128.0622 C10H8+ 1 128.0621 1.19 + 129.07 C10H9+ 1 129.0699 1.31 + 131.0492 C9H7O+ 1 131.0491 0.1 + 144.0569 C10H8O+ 1 144.057 -0.64 + 145.065 C10H9O+ 1 145.0648 1.69 + 152.0625 C12H8+ 1 152.0621 2.86 + 153.0697 C12H9+ 1 153.0699 -0.83 + 157.0652 C11H9O+ 1 157.0648 2.51 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 53.0387 5473862 45 + 55.0418 5381865 44 + 65.0384 19953076 165 + 77.0385 18205316 150 + 79.0541 7694869.5 63 + 91.0541 32291406 267 + 95.049 20266192 167 + 103.054 10799145 89 + 107.0492 3873434.5 32 + 115.0542 109631192 906 + 116.062 9806695 81 + 127.0544 9296568 76 + 128.0622 120773024 999 + 129.07 26401462 218 + 131.0492 15091456 124 + 144.0569 4093342.2 33 + 145.065 14683198 121 + 152.0625 13975876 115 + 153.0697 6836361 56 + 157.0652 19442952 160 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011651.txt b/Eawag/MSBNK-Eawag-EQ10011651.txt new file mode 100644 index 00000000000..04cc433ad7c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011651.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10011651 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.805 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.2126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-335b8052010832829a2b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 302.2127 C19H28NO2- 1 302.2126 0.38 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 302.2127 1454696 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011652.txt b/Eawag/MSBNK-Eawag-EQ10011652.txt new file mode 100644 index 00000000000..d4cbf1f5091 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011652.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10011652 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.805 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.2126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-fae44c165a3010d32316 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 302.2128 C19H28NO2- 1 302.2126 0.78 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 302.2128 1183061.6 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011653.txt b/Eawag/MSBNK-Eawag-EQ10011653.txt new file mode 100644 index 00000000000..2d7102ec7b8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011653.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10011653 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.805 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.2126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-6bbe8ae53b2abcd615d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.0819 C12H11O- 1 171.0815 1.86 + 173.0977 C12H13O- 1 173.0972 2.76 + 188.1202 C13H16O- 1 188.1207 -2.44 + 270.1852 C18H24NO- 1 270.1863 -4.33 + 302.2127 C19H28NO2- 1 302.2126 0.38 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 171.0819 34037.2 38 + 173.0977 28239.9 31 + 188.1202 11843.8 13 + 270.1852 21761.7 24 + 302.2127 889447.4 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011654.txt b/Eawag/MSBNK-Eawag-EQ10011654.txt new file mode 100644 index 00000000000..370b5ef2f76 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011654.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10011654 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.805 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.2126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uk9-0926000000-c747095e480f4fc6d0a2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.066 C10H9O- 1 145.0659 0.85 + 146.0736 C10H10O- 1 146.0737 -0.5 + 171.0816 C12H11O- 1 171.0815 0.52 + 173.0973 C12H13O- 1 173.0972 0.46 + 187.1127 C13H15O- 1 187.1128 -0.75 + 201.1285 C14H17O- 1 201.1285 0.03 + 270.1863 C18H24NO- 1 270.1863 -0.27 + 302.2126 C19H28NO2- 1 302.2126 0.08 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 145.066 49363.6 201 + 146.0736 13029.3 53 + 171.0816 130992.9 535 + 173.0973 148610.2 607 + 187.1127 21793.5 89 + 201.1285 71373.4 291 + 270.1863 20316.5 83 + 302.2126 244312 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011655.txt b/Eawag/MSBNK-Eawag-EQ10011655.txt new file mode 100644 index 00000000000..19e9f97f627 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011655.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10011655 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.805 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.2126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-653b85f17cac22a17b09 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.0659 C10H9O- 1 145.0659 -0.21 + 146.0739 C10H10O- 1 146.0737 1.07 + 171.0815 C12H11O- 1 171.0815 -0.19 + 173.0972 C12H13O- 1 173.0972 0.11 + 185.0977 C13H13O- 1 185.0972 2.83 + 187.1137 C13H15O- 1 187.1128 4.38 + 201.1286 C14H17O- 1 201.1285 0.64 + 302.2127 C19H28NO2- 1 302.2126 0.48 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 145.0659 135753.5 746 + 146.0739 8695.6 47 + 171.0815 164292.7 903 + 173.0972 181712.4 999 + 185.0977 14785.7 81 + 187.1137 14851.4 81 + 201.1286 28533.3 156 + 302.2127 33842.5 186 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011656.txt b/Eawag/MSBNK-Eawag-EQ10011656.txt new file mode 100644 index 00000000000..f849e2277f2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011656.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10011656 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.805 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.2126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dj-0900000000-e1404f7fdd18763ac877 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0429 C9H6O- 1 130.0424 3.59 + 143.05 C10H7O- 1 143.0502 -1.42 + 145.0659 C10H9O- 1 145.0659 -0.1 + 157.0664 C11H9O- 1 157.0659 3.16 + 171.0817 C12H11O- 1 171.0815 1.06 + 173.0971 C12H13O- 1 173.0972 -0.42 + 185.098 C13H13O- 1 185.0972 4.56 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 130.0429 18761.2 92 + 143.05 13980.3 68 + 145.0659 202915.5 999 + 157.0664 20618.1 101 + 171.0817 144808.8 712 + 173.0971 140619.8 692 + 185.098 12813.5 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011657.txt b/Eawag/MSBNK-Eawag-EQ10011657.txt new file mode 100644 index 00000000000..e89ef6499d6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011657.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10011657 +RECORD_TITLE: BI-55CL; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100116 +CH$NAME: BI-55CL +CH$NAME: (1S,9S)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@@]2(C)C3=CC=CC(O)=C3C[C@H]1C2(C)C +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)15-7-6-8-16(21)14(15)11-17(20)18(19,2)3/h6-8,13,17,21H,9-12H2,1-5H3/t13-,17+,19+/m1/s1 +CH$LINK: PUBCHEM CID:172872922 +CH$LINK: INCHIKEY SPRQKOMHAQHTFJ-FMEYXAORSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.805 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.2126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-007k-0900000000-f730aa339366daf58ea2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0424 C9H6O- 1 130.0424 -0.16 + 143.0502 C10H7O- 1 143.0502 -0.25 + 145.0658 C10H9O- 1 145.0659 -0.73 + 157.0664 C11H9O- 1 157.0659 3.16 + 171.0811 C12H11O- 1 171.0815 -2.69 + 173.0975 C12H13O- 1 173.0972 1.96 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 130.0424 101602.9 793 + 143.0502 29764.4 232 + 145.0658 127926.2 999 + 157.0664 24093.7 188 + 171.0811 69192.4 540 + 173.0975 24935.1 194 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011701.txt b/Eawag/MSBNK-Eawag-EQ10011701.txt new file mode 100644 index 00000000000..a005d8ed43e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011701.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10011701 +RECORD_TITLE: BI-9466; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100117 +CH$NAME: BI-9466 +CH$NAME: (4-(3,3`-dimethyl-3H,3`H-[4,4`-biimidazol]-5-yl)-3,5-dimethylphenyl)methanamine +CH$NAME: [3,5-dimethyl-4-[1-methyl-5-(3-methylimidazol-4-yl)imidazol-4-yl]phenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21N5 +CH$EXACT_MASS: 295.179695672 +CH$SMILES: CN1C=NC=C1C1=C(N=CN1C)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C17H21N5/c1-11-5-13(7-18)6-12(2)15(11)16-17(22(4)10-20-16)14-8-19-9-21(14)3/h5-6,8-10H,7,18H2,1-4H3 +CH$LINK: PUBCHEM CID:138115340 +CH$LINK: INCHIKEY SFZHMKDAVPIXRB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.823 min +MS$FOCUSED_ION: BASE_PEAK 296.1868 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004j-0090000000-9ae13bb9d14eb61158fe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 279.1605 C17H19N4+ 1 279.1604 0.33 + 296.187 C17H22N5+ 1 296.187 -0.06 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 279.1605 55193992 999 + 296.187 49313600 892 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011702.txt b/Eawag/MSBNK-Eawag-EQ10011702.txt new file mode 100644 index 00000000000..170920152b0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011702.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10011702 +RECORD_TITLE: BI-9466; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100117 +CH$NAME: BI-9466 +CH$NAME: (4-(3,3`-dimethyl-3H,3`H-[4,4`-biimidazol]-5-yl)-3,5-dimethylphenyl)methanamine +CH$NAME: [3,5-dimethyl-4-[1-methyl-5-(3-methylimidazol-4-yl)imidazol-4-yl]phenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21N5 +CH$EXACT_MASS: 295.179695672 +CH$SMILES: CN1C=NC=C1C1=C(N=CN1C)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C17H21N5/c1-11-5-13(7-18)6-12(2)15(11)16-17(22(4)10-20-16)14-8-19-9-21(14)3/h5-6,8-10H,7,18H2,1-4H3 +CH$LINK: PUBCHEM CID:138115340 +CH$LINK: INCHIKEY SFZHMKDAVPIXRB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.823 min +MS$FOCUSED_ION: BASE_PEAK 296.1868 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004j-0090000000-bcf16c06fb1469682b0d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 238.1342 C15H16N3+ 1 238.1339 1.39 + 267.1608 C16H19N4+ 1 267.1604 1.46 + 279.1605 C17H19N4+ 1 279.1604 0.33 + 296.187 C17H22N5+ 1 296.187 0.25 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 238.1342 451088.5 7 + 267.1608 535851.8 8 + 279.1605 63866432 999 + 296.187 41679876 651 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011703.txt b/Eawag/MSBNK-Eawag-EQ10011703.txt new file mode 100644 index 00000000000..40b9eed600d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011703.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ10011703 +RECORD_TITLE: BI-9466; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100117 +CH$NAME: BI-9466 +CH$NAME: (4-(3,3`-dimethyl-3H,3`H-[4,4`-biimidazol]-5-yl)-3,5-dimethylphenyl)methanamine +CH$NAME: [3,5-dimethyl-4-[1-methyl-5-(3-methylimidazol-4-yl)imidazol-4-yl]phenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21N5 +CH$EXACT_MASS: 295.179695672 +CH$SMILES: CN1C=NC=C1C1=C(N=CN1C)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C17H21N5/c1-11-5-13(7-18)6-12(2)15(11)16-17(22(4)10-20-16)14-8-19-9-21(14)3/h5-6,8-10H,7,18H2,1-4H3 +CH$LINK: PUBCHEM CID:138115340 +CH$LINK: INCHIKEY SFZHMKDAVPIXRB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.823 min +MS$FOCUSED_ION: BASE_PEAK 296.1868 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0090000000-b3e1d3dc1c445c7a03b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 197.1072 C13H13N2+ 1 197.1073 -0.6 + 209.1077 C14H13N2+ 1 209.1073 1.85 + 211.1229 C14H15N2+ 1 211.123 -0.17 + 221.1077 C15H13N2+ 1 221.1073 1.6 + 233.0948 C15H11N3+ 1 233.0947 0.04 + 237.1272 C15H15N3+ 1 237.126 4.85 + 238.1339 C15H16N3+ 1 238.1339 0.23 + 248.1185 C16H14N3+ 1 248.1182 1.27 + 252.1499 C16H18N3+ 1 252.1495 1.3 + 264.1372 C16H16N4+ 1 264.1369 0.81 + 267.1605 C16H19N4+ 1 267.1604 0.32 + 277.1453 C17H17N4+ 1 277.1448 1.74 + 279.1606 C17H19N4+ 1 279.1604 0.65 + 296.1871 C17H22N5+ 1 296.187 0.46 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 197.1072 1021452.9 24 + 209.1077 583281.1 14 + 211.1229 2906209 70 + 221.1077 1118447.1 27 + 233.0948 468698.6 11 + 237.1272 1019479 24 + 238.1339 6722891.5 162 + 248.1185 2896018.8 70 + 252.1499 1477245.8 35 + 264.1372 4327910.5 104 + 267.1605 6485330.5 156 + 277.1453 296889.4 7 + 279.1606 41313668 999 + 296.1871 17010180 411 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011704.txt b/Eawag/MSBNK-Eawag-EQ10011704.txt new file mode 100644 index 00000000000..c9e4fa9842e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011704.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ10011704 +RECORD_TITLE: BI-9466; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100117 +CH$NAME: BI-9466 +CH$NAME: (4-(3,3`-dimethyl-3H,3`H-[4,4`-biimidazol]-5-yl)-3,5-dimethylphenyl)methanamine +CH$NAME: [3,5-dimethyl-4-[1-methyl-5-(3-methylimidazol-4-yl)imidazol-4-yl]phenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21N5 +CH$EXACT_MASS: 295.179695672 +CH$SMILES: CN1C=NC=C1C1=C(N=CN1C)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C17H21N5/c1-11-5-13(7-18)6-12(2)15(11)16-17(22(4)10-20-16)14-8-19-9-21(14)3/h5-6,8-10H,7,18H2,1-4H3 +CH$LINK: PUBCHEM CID:138115340 +CH$LINK: INCHIKEY SFZHMKDAVPIXRB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.823 min +MS$FOCUSED_ION: BASE_PEAK 296.1868 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02ij-0090000000-7a93241c847bac2dc6b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0605 C4H7N2+ 1 83.0604 1.41 + 95.0602 C5H7N2+ 1 95.0604 -1.62 + 143.0855 C11H11+ 1 143.0855 -0.18 + 158.0959 C11H12N+ 1 158.0964 -3.03 + 180.0811 C13H10N+ 1 180.0808 1.7 + 185.1076 C12H13N2+ 1 185.1073 1.32 + 196.0997 C13H12N2+ 1 196.0995 0.86 + 197.1078 C13H13N2+ 1 197.1073 2.65 + 199.123 C13H15N2+ 1 199.123 0.28 + 207.0923 C14H11N2+ 1 207.0917 3.09 + 209.1082 C14H13N2+ 1 209.1073 3.96 + 221.1078 C15H13N2+ 1 221.1073 2.22 + 223.1094 C14H13N3+ 1 223.1104 -4.53 + 226.1336 C14H16N3+ 1 226.1339 -1.13 + 233.0954 C15H11N3+ 1 233.0947 2.65 + 235.1108 C15H13N3+ 1 235.1104 1.69 + 237.1263 C15H15N3+ 1 237.126 1.18 + 238.1339 C15H16N3+ 1 238.1339 0.1 + 247.1111 C16H13N3+ 1 247.1104 2.75 + 248.1184 C16H14N3+ 1 248.1182 0.53 + 249.1132 C15H13N4+ 1 249.1135 -1.04 + 252.1501 C16H18N3+ 1 252.1495 2.21 + 263.1294 C16H15N4+ 1 263.1291 0.97 + 264.1371 C16H16N4+ 1 264.1369 0.69 + 267.1606 C16H19N4+ 1 267.1604 0.55 + 277.1448 C17H17N4+ 1 277.1448 0.08 + 278.1529 C17H18N4+ 1 278.1526 1.03 + 279.1607 C17H19N4+ 1 279.1604 0.98 + 280.1672 C17H20N4+ 1 280.1682 -3.75 + 296.1874 C17H22N5+ 1 296.187 1.38 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 83.0605 382089.1 52 + 95.0602 785401.3 108 + 143.0855 373995 51 + 158.0959 461534.4 63 + 180.0811 599944.1 82 + 185.1076 432523.1 59 + 196.0997 1795182.5 247 + 197.1078 1528851.9 210 + 199.123 610087.7 84 + 207.0923 325092.8 44 + 209.1082 1218884.5 168 + 221.1078 2303034.2 317 + 223.1094 5644775 779 + 226.1336 485256.8 66 + 233.0954 1516098.6 209 + 235.1108 819064 113 + 237.1263 3433439.5 473 + 238.1339 6693584.5 923 + 247.1111 693414.8 95 + 248.1184 3042853 419 + 249.1132 2177913.8 300 + 252.1501 1401195.6 193 + 263.1294 2928084.8 404 + 264.1371 5740724 792 + 267.1606 5784772 798 + 277.1448 439858.8 60 + 278.1529 1862639.1 257 + 279.1607 7238773 999 + 280.1672 811441.7 111 + 296.1874 1943156.9 268 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011705.txt b/Eawag/MSBNK-Eawag-EQ10011705.txt new file mode 100644 index 00000000000..999bdcbaa7e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011705.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ10011705 +RECORD_TITLE: BI-9466; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100117 +CH$NAME: BI-9466 +CH$NAME: (4-(3,3`-dimethyl-3H,3`H-[4,4`-biimidazol]-5-yl)-3,5-dimethylphenyl)methanamine +CH$NAME: [3,5-dimethyl-4-[1-methyl-5-(3-methylimidazol-4-yl)imidazol-4-yl]phenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21N5 +CH$EXACT_MASS: 295.179695672 +CH$SMILES: CN1C=NC=C1C1=C(N=CN1C)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C17H21N5/c1-11-5-13(7-18)6-12(2)15(11)16-17(22(4)10-20-16)14-8-19-9-21(14)3/h5-6,8-10H,7,18H2,1-4H3 +CH$LINK: PUBCHEM CID:138115340 +CH$LINK: INCHIKEY SFZHMKDAVPIXRB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.823 min +MS$FOCUSED_ION: BASE_PEAK 296.1868 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01vt-0390000000-4ef62bc108b22a00239c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0603 C4H7N2+ 1 83.0604 -1.43 + 95.0606 C5H7N2+ 1 95.0604 2.71 + 109.0763 C6H9N2+ 1 109.076 2.35 + 129.07 C10H9+ 1 129.0699 0.96 + 131.0858 C10H11+ 1 131.0855 2.36 + 143.0727 C10H9N+ 1 143.073 -2.08 + 143.0852 C11H11+ 1 143.0855 -2.53 + 153.07 C12H9+ 1 153.0699 0.76 + 158.0963 C11H12N+ 1 158.0964 -0.91 + 167.0725 C12H9N+ 1 167.073 -2.75 + 168.081 C12H10N+ 1 168.0808 1.28 + 180.0809 C13H10N+ 1 180.0808 0.43 + 183.0919 C12H11N2+ 1 183.0917 1.39 + 195.0913 C13H11N2+ 1 195.0917 -2.12 + 196.0998 C13H12N2+ 1 196.0995 1.33 + 199.1232 C13H15N2+ 1 199.123 1.27 + 205.0768 C14H9N2+ 1 205.076 3.54 + 209.1078 C14H13N2+ 1 209.1073 2.43 + 223.11 C14H13N3+ 1 223.1104 -2 + 233.0955 C15H11N3+ 1 233.0947 3.18 + 235.111 C15H13N3+ 1 235.1104 2.53 + 236.1192 C15H14N3+ 1 236.1182 3.95 + 237.1262 C15H15N3+ 1 237.126 0.8 + 238.1344 C15H16N3+ 1 238.1339 2.28 + 247.1104 C16H13N3+ 1 247.1104 0.09 + 249.1134 C15H13N4+ 1 249.1135 -0.18 + 252.15 C16H18N3+ 1 252.1495 2.03 + 263.129 C16H15N4+ 1 263.1291 -0.3 + 264.1367 C16H16N4+ 1 264.1369 -0.93 + 278.1526 C17H18N4+ 1 278.1526 0.15 + 280.1676 C17H20N4+ 1 280.1682 -2.33 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 83.0603 312641.9 51 + 95.0606 1092364.9 179 + 109.0763 262533.7 43 + 129.07 310491.2 51 + 131.0858 274339.5 45 + 143.0727 246776.2 40 + 143.0852 1285870.8 211 + 153.07 502267 82 + 158.0963 1153275.4 189 + 167.0725 274635.4 45 + 168.081 570294 93 + 180.0809 946478.9 155 + 183.0919 408998.7 67 + 195.0913 1576235.5 259 + 196.0998 4022269.2 661 + 199.1232 433369.9 71 + 205.0768 326045.1 53 + 209.1078 1392020.8 228 + 223.11 6074224.5 999 + 233.0955 981815.1 161 + 235.111 1356856.5 223 + 236.1192 1633181.1 268 + 237.1262 3418617 562 + 238.1344 1897984.6 312 + 247.1104 680783.9 111 + 249.1134 3586544.2 589 + 252.15 470285.2 77 + 263.129 4060217.2 667 + 264.1367 1742466.6 286 + 278.1526 641837.6 105 + 280.1676 282026.6 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011706.txt b/Eawag/MSBNK-Eawag-EQ10011706.txt new file mode 100644 index 00000000000..1c586f845f3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011706.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Eawag-EQ10011706 +RECORD_TITLE: BI-9466; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100117 +CH$NAME: BI-9466 +CH$NAME: (4-(3,3`-dimethyl-3H,3`H-[4,4`-biimidazol]-5-yl)-3,5-dimethylphenyl)methanamine +CH$NAME: [3,5-dimethyl-4-[1-methyl-5-(3-methylimidazol-4-yl)imidazol-4-yl]phenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21N5 +CH$EXACT_MASS: 295.179695672 +CH$SMILES: CN1C=NC=C1C1=C(N=CN1C)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C17H21N5/c1-11-5-13(7-18)6-12(2)15(11)16-17(22(4)10-20-16)14-8-19-9-21(14)3/h5-6,8-10H,7,18H2,1-4H3 +CH$LINK: PUBCHEM CID:138115340 +CH$LINK: INCHIKEY SFZHMKDAVPIXRB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.823 min +MS$FOCUSED_ION: BASE_PEAK 296.1868 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-1950000000-6e8eac346620f4851255 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0339 C3H4N+ 1 54.0338 0.58 + 68.0496 C4H6N+ 1 68.0495 1.98 + 81.0448 C4H5N2+ 1 81.0447 1.08 + 91.0542 C7H7+ 1 91.0542 -0.58 + 95.0605 C5H7N2+ 1 95.0604 1.27 + 115.0542 C9H7+ 1 115.0542 -0.15 + 122.0714 C6H8N3+ 1 122.0713 1.2 + 128.062 C10H8+ 1 128.0621 -0.71 + 129.0697 C10H9+ 1 129.0699 -1.17 + 130.0652 C9H8N+ 1 130.0651 0.28 + 131.0856 C10H11+ 1 131.0855 0.5 + 141.0701 C11H9+ 1 141.0699 1.63 + 143.073 C10H9N+ 1 143.073 0.16 + 143.0857 C11H11+ 1 143.0855 1.42 + 144.0809 C10H10N+ 1 144.0808 0.59 + 152.0622 C12H8+ 1 152.0621 0.85 + 153.07 C12H9+ 1 153.0699 0.66 + 154.0648 C11H8N+ 1 154.0651 -1.98 + 155.073 C11H9N+ 1 155.073 0.5 + 156.0808 C11H10N+ 1 156.0808 0.03 + 158.0966 C11H12N+ 1 158.0964 1.41 + 167.0729 C12H9N+ 1 167.073 -0.19 + 168.0816 C12H10N+ 1 168.0808 4.64 + 180.0808 C13H10N+ 1 180.0808 0.17 + 181.0753 C12H9N2+ 1 181.076 -4.18 + 183.0919 C12H11N2+ 1 183.0917 1.14 + 195.0917 C13H11N2+ 1 195.0917 0.15 + 196.1003 C13H12N2+ 1 196.0995 4.05 + 197.1073 C13H13N2+ 1 197.1073 -0.21 + 205.0758 C14H9N2+ 1 205.076 -1.15 + 206.0842 C14H10N2+ 1 206.0838 1.91 + 209.1076 C14H13N2+ 1 209.1073 1.48 + 220.088 C14H10N3+ 1 220.0869 4.8 + 223.1105 C14H13N3+ 1 223.1104 0.67 + 224.1179 C14H14N3+ 1 224.1182 -1.5 + 232.0875 C15H10N3+ 1 232.0869 2.32 + 233.0948 C15H11N3+ 1 233.0947 0.23 + 236.1191 C15H14N3+ 1 236.1182 3.76 + 249.1134 C15H13N4+ 1 249.1135 -0.3 + 263.1295 C16H15N4+ 1 263.1291 1.55 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 54.0339 440734.3 117 + 68.0496 337644.6 90 + 81.0448 254460.8 68 + 91.0542 500584.8 133 + 95.0605 1380358 369 + 115.0542 344447 92 + 122.0714 264021.6 70 + 128.062 820186.7 219 + 129.0697 791466.1 211 + 130.0652 266108.3 71 + 131.0856 485001.6 129 + 141.0701 410956.3 109 + 143.073 581057.9 155 + 143.0857 1193155.8 319 + 144.0809 264596.8 70 + 152.0622 470791.2 125 + 153.07 683364.9 182 + 154.0648 883659.6 236 + 155.073 387183.7 103 + 156.0808 422840.1 113 + 158.0966 609110.6 162 + 167.0729 680163.8 181 + 168.0816 1018796.7 272 + 180.0808 1120898.4 299 + 181.0753 2458080 657 + 183.0919 677169.5 181 + 195.0917 3716720 994 + 196.1003 3734668.5 999 + 197.1073 606146.5 162 + 205.0758 802014.9 214 + 206.0842 1050131.4 280 + 209.1076 1417496.9 379 + 220.088 694019.7 185 + 223.1105 2867885.2 767 + 224.1179 355341.5 95 + 232.0875 504999.6 135 + 233.0948 505661.2 135 + 236.1191 1143298 305 + 249.1134 2522213.8 674 + 263.1295 2501364.2 669 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011707.txt b/Eawag/MSBNK-Eawag-EQ10011707.txt new file mode 100644 index 00000000000..a7d96458c6b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011707.txt @@ -0,0 +1,119 @@ +ACCESSION: MSBNK-Eawag-EQ10011707 +RECORD_TITLE: BI-9466; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100117 +CH$NAME: BI-9466 +CH$NAME: (4-(3,3`-dimethyl-3H,3`H-[4,4`-biimidazol]-5-yl)-3,5-dimethylphenyl)methanamine +CH$NAME: [3,5-dimethyl-4-[1-methyl-5-(3-methylimidazol-4-yl)imidazol-4-yl]phenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21N5 +CH$EXACT_MASS: 295.179695672 +CH$SMILES: CN1C=NC=C1C1=C(N=CN1C)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C17H21N5/c1-11-5-13(7-18)6-12(2)15(11)16-17(22(4)10-20-16)14-8-19-9-21(14)3/h5-6,8-10H,7,18H2,1-4H3 +CH$LINK: PUBCHEM CID:138115340 +CH$LINK: INCHIKEY SFZHMKDAVPIXRB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.823 min +MS$FOCUSED_ION: BASE_PEAK 296.1868 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0frt-0910000000-6acaa954934319bc1558 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0339 C3H4N+ 1 54.0338 1.71 + 68.0496 C4H6N+ 1 68.0495 1.76 + 81.0449 C4H5N2+ 1 81.0447 1.65 + 91.0543 C7H7+ 1 91.0542 0.34 + 103.0544 C8H7+ 1 103.0542 1.67 + 115.0542 C9H7+ 1 115.0542 0.18 + 116.0621 C9H8+ 1 116.0621 0.52 + 127.0545 C10H7+ 1 127.0542 2.33 + 128.062 C10H8+ 1 128.0621 -0.71 + 129.0699 C10H9+ 1 129.0699 0.01 + 130.0651 C9H8N+ 1 130.0651 0.16 + 139.0545 C11H7+ 1 139.0542 1.96 + 140.0497 C10H6N+ 1 140.0495 1.65 + 141.0699 C11H9+ 1 141.0699 0.22 + 142.0649 C10H8N+ 1 142.0651 -1.36 + 143.073 C10H9N+ 1 143.073 0.48 + 143.0854 C11H11+ 1 143.0855 -0.72 + 152.0622 C12H8+ 1 152.0621 0.85 + 153.0571 C11H7N+ 1 153.0573 -1.01 + 153.0704 C12H9+ 1 153.0699 3.35 + 154.065 C11H8N+ 1 154.0651 -0.79 + 155.0599 C10H7N2+ 1 155.0604 -3.12 + 156.0813 C11H10N+ 1 156.0808 3.45 + 166.0652 C12H8N+ 1 166.0651 0.62 + 167.0735 C12H9N+ 1 167.073 3.01 + 169.0762 C11H9N2+ 1 169.076 0.76 + 178.0655 C13H8N+ 1 178.0651 2.29 + 179.0606 C12H7N2+ 1 179.0604 1.28 + 180.081 C13H10N+ 1 180.0808 1.44 + 181.0758 C12H9N2+ 1 181.076 -1.48 + 183.0923 C12H11N2+ 1 183.0917 3.22 + 192.0676 C13H8N2+ 1 192.0682 -2.92 + 195.0918 C13H11N2+ 1 195.0917 0.46 + 196.0994 C13H12N2+ 1 196.0995 -0.62 + 205.0762 C14H9N2+ 1 205.076 0.71 + 209.1077 C14H13N2+ 1 209.1073 1.63 + 210.1023 C13H12N3+ 1 210.1026 -1.33 + 220.0859 C14H10N3+ 1 220.0869 -4.49 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 54.0339 558969 121 + 68.0496 512814.9 111 + 81.0449 290759.5 63 + 91.0543 1019273.1 221 + 103.0544 257263.2 55 + 115.0542 1324000.9 288 + 116.0621 252041.7 54 + 127.0545 446266.6 97 + 128.062 2259611 491 + 129.0699 564300.2 122 + 130.0651 302047.9 65 + 139.0545 261495.2 56 + 140.0497 721297.4 156 + 141.0699 1386041.6 301 + 142.0649 437836.9 95 + 143.073 730950.1 159 + 143.0854 306465.7 66 + 152.0622 1250291.1 271 + 153.0571 606368.1 131 + 153.0704 606794.2 131 + 154.065 3019242.2 656 + 155.0599 813319.9 176 + 156.0813 522987.4 113 + 166.0652 897685.6 195 + 167.0735 1235074.2 268 + 169.0762 653320.6 142 + 178.0655 657391.9 143 + 179.0606 620849.8 135 + 180.081 647557.4 140 + 181.0758 3211767.2 698 + 183.0923 543356 118 + 192.0676 426676.2 92 + 195.0918 4592421.5 999 + 196.0994 689399.2 149 + 205.0762 1137572.1 247 + 209.1077 762517.9 165 + 210.1023 302930.4 65 + 220.0859 1296300 281 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011708.txt b/Eawag/MSBNK-Eawag-EQ10011708.txt new file mode 100644 index 00000000000..42f8363f7ea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011708.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Eawag-EQ10011708 +RECORD_TITLE: BI-9466; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100117 +CH$NAME: BI-9466 +CH$NAME: (4-(3,3`-dimethyl-3H,3`H-[4,4`-biimidazol]-5-yl)-3,5-dimethylphenyl)methanamine +CH$NAME: [3,5-dimethyl-4-[1-methyl-5-(3-methylimidazol-4-yl)imidazol-4-yl]phenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21N5 +CH$EXACT_MASS: 295.179695672 +CH$SMILES: CN1C=NC=C1C1=C(N=CN1C)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C17H21N5/c1-11-5-13(7-18)6-12(2)15(11)16-17(22(4)10-20-16)14-8-19-9-21(14)3/h5-6,8-10H,7,18H2,1-4H3 +CH$LINK: PUBCHEM CID:138115340 +CH$LINK: INCHIKEY SFZHMKDAVPIXRB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.823 min +MS$FOCUSED_ION: BASE_PEAK 296.1868 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0v00-1900000000-2150b15589886e5ea36e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.27 + 65.0386 C5H5+ 1 65.0386 -0.03 + 68.0496 C4H6N+ 1 68.0495 1.87 + 77.0386 C6H5+ 1 77.0386 -0.11 + 81.0447 C4H5N2+ 1 81.0447 -0.05 + 89.0386 C7H5+ 1 89.0386 0.36 + 91.0542 C7H7+ 1 91.0542 -0.67 + 103.0542 C8H7+ 1 103.0542 -0.4 + 105.0448 C6H5N2+ 1 105.0447 0.42 + 115.0541 C9H7+ 1 115.0542 -0.88 + 116.0495 C8H6N+ 1 116.0495 -0.11 + 126.0462 C10H6+ 1 126.0464 -1.47 + 127.0541 C10H7+ 1 127.0542 -0.97 + 128.0619 C10H8+ 1 128.0621 -1.43 + 129.0698 C10H9+ 1 129.0699 -0.46 + 130.0652 C9H8N+ 1 130.0651 0.75 + 139.0543 C11H7+ 1 139.0542 0.42 + 140.0495 C10H6N+ 1 140.0495 0.01 + 141.0578 C10H7N+ 1 141.0573 3.27 + 141.0695 C11H9+ 1 141.0699 -2.48 + 142.0651 C10H8N+ 1 142.0651 -0.18 + 151.0542 C12H7+ 1 151.0542 -0.07 + 152.0495 C11H6N+ 1 152.0495 -0.13 + 152.0624 C12H8+ 1 152.0621 2.36 + 153.0574 C11H7N+ 1 153.0573 0.38 + 153.0704 C12H9+ 1 153.0699 3.35 + 154.0653 C11H8N+ 1 154.0651 0.89 + 155.0602 C10H7N2+ 1 155.0604 -1.05 + 166.0656 C12H8N+ 1 166.0651 3.1 + 167.0735 C12H9N+ 1 167.073 3.28 + 168.081 C12H10N+ 1 168.0808 1.55 + 177.0578 C13H7N+ 1 177.0573 2.63 + 178.0656 C13H8N+ 1 178.0651 2.89 + 179.0599 C12H7N2+ 1 179.0604 -2.47 + 181.0765 C12H9N2+ 1 181.076 2.48 + 192.0683 C13H8N2+ 1 192.0682 0.65 + 195.0919 C13H11N2+ 1 195.0917 1.24 + 205.0767 C14H9N2+ 1 205.076 3.32 + 220.0874 C14H10N3+ 1 220.0869 2.17 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 54.0338 605828.5 173 + 65.0386 411217.9 117 + 68.0496 295861 84 + 77.0386 554404.5 158 + 81.0447 230240 65 + 89.0386 238201.5 68 + 91.0542 1048848.5 299 + 103.0542 572403.8 163 + 105.0448 292845.3 83 + 115.0541 3495208.8 999 + 116.0495 293049.7 83 + 126.0462 282187.1 80 + 127.0541 1409648.6 402 + 128.0619 2789247 797 + 129.0698 321281.3 91 + 130.0652 295514.2 84 + 139.0543 858998.1 245 + 140.0495 1165203 333 + 141.0578 285304.3 81 + 141.0695 1360501.4 388 + 142.0651 381175.5 108 + 151.0542 415538.8 118 + 152.0495 210774.8 60 + 152.0624 1526937 436 + 153.0574 1305954 373 + 153.0704 309836.5 88 + 154.0653 2733854.2 781 + 155.0602 1756743.8 502 + 166.0656 1233397.1 352 + 167.0735 1294154.6 369 + 168.081 678239.9 193 + 177.0578 281591.1 80 + 178.0656 509036 145 + 179.0599 1330038.6 380 + 181.0765 1050272.1 300 + 192.0683 500940 143 + 195.0919 883737.7 252 + 205.0767 340029.4 97 + 220.0874 879896 251 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011709.txt b/Eawag/MSBNK-Eawag-EQ10011709.txt new file mode 100644 index 00000000000..e9d74cb1c98 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011709.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ10011709 +RECORD_TITLE: BI-9466; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100117 +CH$NAME: BI-9466 +CH$NAME: (4-(3,3`-dimethyl-3H,3`H-[4,4`-biimidazol]-5-yl)-3,5-dimethylphenyl)methanamine +CH$NAME: [3,5-dimethyl-4-[1-methyl-5-(3-methylimidazol-4-yl)imidazol-4-yl]phenyl]methanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21N5 +CH$EXACT_MASS: 295.179695672 +CH$SMILES: CN1C=NC=C1C1=C(N=CN1C)C1=C(C)C=C(CN)C=C1C +CH$IUPAC: InChI=1S/C17H21N5/c1-11-5-13(7-18)6-12(2)15(11)16-17(22(4)10-20-16)14-8-19-9-21(14)3/h5-6,8-10H,7,18H2,1-4H3 +CH$LINK: PUBCHEM CID:138115340 +CH$LINK: INCHIKEY SFZHMKDAVPIXRB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.823 min +MS$FOCUSED_ION: BASE_PEAK 296.1868 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00or-1900000000-f2b52456c7ec85ccdb9f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.13 + 53.0385 C4H5+ 1 53.0386 -0.82 + 54.0339 C3H4N+ 1 54.0338 0.58 + 65.0387 C5H5+ 1 65.0386 1.85 + 77.0386 C6H5+ 1 77.0386 0.78 + 89.0388 C7H5+ 1 89.0386 2.5 + 102.0465 C8H6+ 1 102.0464 0.92 + 103.0543 C8H7+ 1 103.0542 0.86 + 105.0449 C6H5N2+ 1 105.0447 1.65 + 115.0543 C9H7+ 1 115.0542 0.78 + 116.0497 C8H6N+ 1 116.0495 1.53 + 126.0465 C10H6+ 1 126.0464 0.77 + 127.0545 C10H7+ 1 127.0542 1.91 + 128.0497 C9H6N+ 1 128.0495 1.81 + 128.0622 C10H8+ 1 128.0621 0.83 + 139.0541 C11H7+ 1 139.0542 -1.12 + 140.0492 C10H6N+ 1 140.0495 -1.73 + 141.0577 C10H7N+ 1 141.0573 2.84 + 141.0704 C11H9+ 1 141.0699 3.36 + 150.0466 C12H6+ 1 150.0464 1.55 + 152.0489 C11H6N+ 1 152.0495 -4.05 + 152.0622 C12H8+ 1 152.0621 0.95 + 153.0576 C11H7N+ 1 153.0573 2.08 + 154.0651 C11H8N+ 1 154.0651 -0.2 + 155.0602 C10H7N2+ 1 155.0604 -1.15 + 164.0498 C12H6N+ 1 164.0495 2.27 + 167.0731 C12H9N+ 1 167.073 0.72 + 177.0575 C13H7N+ 1 177.0573 1.25 + 181.0759 C12H9N2+ 1 181.076 -0.64 + 192.0687 C13H8N2+ 1 192.0682 2.4 + 193.0761 C13H9N2+ 1 193.076 0.51 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 51.0229 360845.3 99 + 53.0385 275131.9 75 + 54.0339 577724.2 159 + 65.0387 534585.4 147 + 77.0386 892504.8 246 + 89.0388 716399.4 197 + 102.0465 663536.2 182 + 103.0543 397131.9 109 + 105.0449 390611.4 107 + 115.0543 3623562.8 999 + 116.0497 305041.2 84 + 126.0465 1255182.5 346 + 127.0545 1008451.6 278 + 128.0497 419711.1 115 + 128.0622 1711009 471 + 139.0541 1585552.8 437 + 140.0492 1620241 446 + 141.0577 260447.9 71 + 141.0704 501970.3 138 + 150.0466 471422.7 129 + 152.0489 310704.8 85 + 152.0622 1254430.8 345 + 153.0576 943022.9 259 + 154.0651 781175 215 + 155.0602 1327306.2 365 + 164.0498 541206 149 + 167.0731 629915.7 173 + 177.0575 416146.3 114 + 181.0759 293498.4 80 + 192.0687 411469.7 113 + 193.0761 356053.9 98 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011801.txt b/Eawag/MSBNK-Eawag-EQ10011801.txt new file mode 100644 index 00000000000..d1cdabb6592 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011801.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10011801 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.797 min +MS$FOCUSED_ION: BASE_PEAK 258.6574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000090000-3f4a755b8d844b296ce2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 340.2379 C21H30N3O+ 2 340.2383 -1.2 + 516.3079 C29H38N7O2+ 1 516.3081 -0.54 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 340.2379 169192.7 1 + 516.3079 94983424 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011802.txt b/Eawag/MSBNK-Eawag-EQ10011802.txt new file mode 100644 index 00000000000..8a12b73960e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011802.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10011802 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.797 min +MS$FOCUSED_ION: BASE_PEAK 258.6574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0001090000-57793f1ddd7cb5fafea7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0809 C4H10N+ 1 72.0808 1.04 + 160.0505 C8H6N3O+ 1 160.0505 -0.4 + 268.1813 C17H22N3+ 2 268.1808 1.63 + 339.2544 C21H31N4+ 2 339.2543 0.25 + 340.2381 C21H30N3O+ 3 340.2383 -0.58 + 445.2357 C25H29N6O2+ 1 445.2347 2.33 + 498.2982 C29H36N7O+ 1 498.2976 1.25 + 516.308 C29H38N7O2+ 1 516.3081 -0.31 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 72.0809 169307.1 2 + 160.0505 2360660.8 33 + 268.1813 327077.1 4 + 339.2544 976070.8 13 + 340.2381 9683843 138 + 445.2357 253194.1 3 + 498.2982 863108.6 12 + 516.308 70021176 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011803.txt b/Eawag/MSBNK-Eawag-EQ10011803.txt new file mode 100644 index 00000000000..84512a26142 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011803.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10011803 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.797 min +MS$FOCUSED_ION: BASE_PEAK 258.6574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0912010000-60e4840690a2a5753ada +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.68 + 72.0807 C4H10N+ 1 72.0808 -0.87 + 81.0697 C6H9+ 1 81.0699 -2.28 + 152.1432 C10H18N+ 1 152.1434 -1.12 + 160.0504 C8H6N3O+ 1 160.0505 -0.69 + 178.061 C8H8N3O2+ 1 178.0611 -0.66 + 188.1179 C11H14N3+ 1 188.1182 -1.89 + 189.1022 C11H13N2O+ 1 189.1022 -0.05 + 192.077 C9H10N3O2+ 1 192.0768 1.48 + 200.1181 C12H14N3+ 1 200.1182 -0.76 + 201.1019 C12H13N2O+ 2 201.1022 -1.93 + 201.1228 C7H15N5O2+ 1 201.122 3.86 + 213.1261 C13H15N3+ 1 213.126 0.37 + 215.1176 C13H15N2O+ 1 215.1179 -1.14 + 227.1173 C14H15N2O+ 2 227.1179 -2.7 + 268.1809 C17H22N3+ 2 268.1808 0.15 + 339.2546 C21H31N4+ 2 339.2543 0.79 + 340.2383 C21H30N3O+ 3 340.2383 -0.13 + 355.2502 C23H33NO2+ 2 355.2506 -1.2 + 427.2234 C27H29N3O2+ 2 427.2254 -4.67 + 498.2967 C29H36N7O+ 1 498.2976 -1.87 + 516.3082 C29H38N7O2+ 1 516.3081 0.17 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 70.0651 146558.4 4 + 72.0807 3368002.5 96 + 81.0697 200793.8 5 + 152.1432 219190.7 6 + 160.0504 34886344 999 + 178.061 4905222.5 140 + 188.1179 1101831.9 31 + 189.1022 754723.3 21 + 192.077 231823.1 6 + 200.1181 931145.2 26 + 201.1019 1106250 31 + 201.1228 101270.3 2 + 213.1261 100312.9 2 + 215.1176 181744.5 5 + 227.1173 170398.6 4 + 268.1809 5220066.5 149 + 339.2546 2168590.8 62 + 340.2383 7186007.5 205 + 355.2502 236858.2 6 + 427.2234 798420.5 22 + 498.2967 1696036.8 48 + 516.3082 6048353.5 173 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011804.txt b/Eawag/MSBNK-Eawag-EQ10011804.txt new file mode 100644 index 00000000000..b3850376e99 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011804.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10011804 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.797 min +MS$FOCUSED_ION: BASE_PEAK 258.6574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-50f5b733a1d51ede58d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0649 C4H8N+ 1 70.0651 -3.18 + 72.0807 C4H10N+ 1 72.0808 -0.65 + 78.0337 C5H4N+ 1 78.0338 -1 + 81.0697 C6H9+ 1 81.0699 -1.81 + 110.0966 C7H12N+ 1 110.0964 1.69 + 122.071 C6H8N3+ 1 122.0713 -2.3 + 132.056 C7H6N3+ 1 132.0556 2.76 + 146.0717 C8H8N3+ 1 146.0713 2.64 + 147.0554 C8H7N2O+ 1 147.0553 0.5 + 150.0663 C7H8N3O+ 1 150.0662 0.76 + 159.0795 C9H9N3+ 1 159.0791 2.22 + 160.0504 C8H6N3O+ 1 160.0505 -0.88 + 178.061 C8H8N3O2+ 1 178.0611 -0.83 + 184.0865 C11H10N3+ 1 184.0869 -2.23 + 188.1182 C11H14N3+ 1 188.1182 -0.34 + 189.1021 C11H13N2O+ 1 189.1022 -0.94 + 192.0766 C9H10N3O2+ 1 192.0768 -0.82 + 200.1182 C12H14N3+ 1 200.1182 -0.15 + 201.1022 C12H13N2O+ 1 201.1022 -0.18 + 201.1224 C7H15N5O2+ 1 201.122 1.88 + 213.1262 C13H15N3+ 1 213.126 0.8 + 214.1331 C13H16N3+ 1 214.1339 -3.4 + 215.1172 C13H15N2O+ 2 215.1179 -2.99 + 227.1186 C14H15N2O+ 1 227.1179 3.22 + 268.1807 C17H22N3+ 1 268.1808 -0.42 + 286.1906 C15H22N6+ 2 286.19 1.86 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 70.0649 210132.3 3 + 72.0807 2225023 38 + 78.0337 142260.8 2 + 81.0697 637498.6 11 + 110.0966 452065.7 7 + 122.071 99423 1 + 132.056 450650.6 7 + 146.0717 140710 2 + 147.0554 185610 3 + 150.0663 410827.6 7 + 159.0795 211144 3 + 160.0504 57424784 999 + 178.061 7742834.5 134 + 184.0865 163243.1 2 + 188.1182 1434369.1 24 + 189.1021 461355.8 8 + 192.0766 434974.5 7 + 200.1182 1529912 26 + 201.1022 1471819.9 25 + 201.1224 80563.2 1 + 213.1262 407507.7 7 + 214.1331 416020.1 7 + 215.1172 394383.1 6 + 227.1186 273742 4 + 268.1807 2707947.8 47 + 286.1906 123511.3 2 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011805.txt b/Eawag/MSBNK-Eawag-EQ10011805.txt new file mode 100644 index 00000000000..a332ae215d1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011805.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ10011805 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.797 min +MS$FOCUSED_ION: BASE_PEAK 258.6574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0900000000-d022b45813e00c67504f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0653 C4H8N+ 1 70.0651 1.82 + 72.0807 C4H10N+ 1 72.0808 -0.44 + 78.0338 C5H4N+ 1 78.0338 -0.12 + 79.054 C6H7+ 1 79.0542 -2.43 + 80.0496 C5H6N+ 1 80.0495 1.02 + 81.0698 C6H9+ 1 81.0699 -0.87 + 105.0446 C6H5N2+ 1 105.0447 -0.74 + 110.0965 C7H12N+ 1 110.0964 0.86 + 122.0715 C6H8N3+ 1 122.0713 2.08 + 123.0553 C6H7N2O+ 1 123.0553 -0.3 + 132.0555 C7H6N3+ 1 132.0556 -0.94 + 146.0716 C8H8N3+ 1 146.0713 2.43 + 147.055 C8H7N2O+ 1 147.0553 -1.99 + 150.0663 C7H8N3O+ 1 150.0662 0.66 + 159.0788 C9H9N3+ 1 159.0791 -1.62 + 160.0505 C8H6N3O+ 1 160.0505 -0.5 + 172.0502 C9H6N3O+ 1 172.0505 -1.8 + 178.0611 C8H8N3O2+ 1 178.0611 -0.23 + 184.0868 C11H10N3+ 1 184.0869 -0.58 + 188.1182 C11H14N3+ 1 188.1182 -0.34 + 192.0768 C9H10N3O2+ 1 192.0768 0.13 + 200.118 C12H14N3+ 1 200.1182 -1.22 + 201.1027 C12H13N2O+ 1 201.1022 2.4 + 201.123 C7H15N5O2+ 1 201.122 4.92 + 213.1263 C13H15N3+ 1 213.126 1.16 + 214.134 C13H16N3+ 1 214.1339 0.67 + 215.1179 C13H15N2O+ 1 215.1179 0.28 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 70.0653 119453.9 2 + 72.0807 1133697.6 20 + 78.0338 1511395.9 27 + 79.054 140055.2 2 + 80.0496 119645 2 + 81.0698 552756.9 9 + 105.0446 1389642.1 24 + 110.0965 824746.1 14 + 122.0715 521523.6 9 + 123.0553 83379.3 1 + 132.0555 3085644.5 55 + 146.0716 416931.7 7 + 147.055 303979.4 5 + 150.0663 2703492.2 48 + 159.0788 486145.5 8 + 160.0505 55880464 999 + 172.0502 204173.6 3 + 178.0611 7234149.5 129 + 184.0868 238586.8 4 + 188.1182 489390.2 8 + 192.0768 375590.8 6 + 200.118 958858.8 17 + 201.1027 588011.8 10 + 201.123 129605.5 2 + 213.1263 192972.9 3 + 214.134 514242.4 9 + 215.1179 241479.5 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011806.txt b/Eawag/MSBNK-Eawag-EQ10011806.txt new file mode 100644 index 00000000000..38212274ad2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011806.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Eawag-EQ10011806 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.797 min +MS$FOCUSED_ION: BASE_PEAK 258.6574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-1900000000-16946554696fd26aaa56 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0183 C4H2N+ 1 64.0182 1.26 + 66.0339 C4H4N+ 1 66.0338 0.65 + 70.0652 C4H8N+ 1 70.0651 0.41 + 72.0808 C4H10N+ 1 72.0808 0.83 + 78.0338 C5H4N+ 1 78.0338 -0.32 + 79.054 C6H7+ 1 79.0542 -2.72 + 80.0495 C5H6N+ 1 80.0495 0.64 + 81.0696 C6H9+ 1 81.0699 -2.94 + 96.0444 C5H6NO+ 1 96.0444 0.54 + 105.0447 C6H5N2+ 1 105.0447 -0.38 + 106.0396 C5H4N3+ 1 106.04 -3.28 + 110.096 C7H12N+ 1 110.0964 -3.71 + 111.0554 C5H7N2O+ 1 111.0553 1.11 + 117.0322 C6H3N3+ 1 117.0321 0.14 + 122.0711 C6H8N3+ 1 122.0713 -1.17 + 123.055 C6H7N2O+ 1 123.0553 -2.65 + 130.0395 C7H4N3+ 1 130.04 -3.9 + 131.0476 C7H5N3+ 1 131.0478 -1.88 + 132.0556 C7H6N3+ 1 132.0556 -0.24 + 146.0711 C8H8N3+ 1 146.0713 -1.02 + 147.055 C8H7N2O+ 1 147.0553 -2.2 + 150.0662 C7H8N3O+ 1 150.0662 -0.16 + 159.0787 C9H9N3+ 1 159.0791 -2.77 + 160.0504 C8H6N3O+ 1 160.0505 -0.59 + 172.0501 C9H6N3O+ 1 172.0505 -2.33 + 172.0865 C10H10N3+ 1 172.0869 -2.64 + 178.061 C8H8N3O2+ 1 178.0611 -0.4 + 184.0874 C11H10N3+ 2 184.0869 2.82 + 188.1184 C11H14N3+ 1 188.1182 0.71 + 192.0767 C9H10N3O2+ 1 192.0768 -0.26 + 200.1181 C12H14N3+ 1 200.1182 -0.38 + 201.1021 C12H13N2O+ 1 201.1022 -0.64 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 64.0183 156646.3 4 + 66.0339 113202.4 3 + 70.0652 145481.7 3 + 72.0808 645264.1 17 + 78.0338 5972642.5 162 + 79.054 235449.5 6 + 80.0495 768585.8 20 + 81.0696 265923.6 7 + 96.0444 431486.3 11 + 105.0447 4181997 114 + 106.0396 152803.2 4 + 110.096 635468.7 17 + 111.0554 203566.2 5 + 117.0322 195417.9 5 + 122.0711 1275747 34 + 123.055 290827.8 7 + 130.0395 210922.2 5 + 131.0476 234572 6 + 132.0556 6954751 189 + 146.0711 355888.2 9 + 147.055 268165.7 7 + 150.0662 5541095.5 151 + 159.0787 737601.6 20 + 160.0504 36631756 999 + 172.0501 121325.2 3 + 172.0865 114967.4 3 + 178.061 4766270 129 + 184.0874 254895.5 6 + 188.1184 174828.1 4 + 192.0767 274185.8 7 + 200.1181 337428.3 9 + 201.1021 211079.7 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011807.txt b/Eawag/MSBNK-Eawag-EQ10011807.txt new file mode 100644 index 00000000000..847e55a167c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011807.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ10011807 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.797 min +MS$FOCUSED_ION: BASE_PEAK 258.6574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-6900000000-305ab21843db7670138e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0183 C4H2N+ 1 64.0182 1.26 + 66.0338 C4H4N+ 1 66.0338 -0.04 + 67.0292 C3H3N2+ 1 67.0291 2 + 67.0414 C4H5N+ 1 67.0417 -3.62 + 68.0494 C4H6N+ 1 68.0495 -1.38 + 70.0649 C4H8N+ 1 70.0651 -2.86 + 72.0808 C4H10N+ 1 72.0808 0.62 + 77.0133 C4HN2+ 1 77.0134 -1.03 + 78.0338 C5H4N+ 1 78.0338 -0.32 + 79.0291 C4H3N2+ 1 79.0291 0.54 + 80.0494 C5H6N+ 1 80.0495 -1.08 + 93.008 C4HN2O+ 1 93.0083 -3.16 + 93.0445 C5H5N2+ 1 93.0447 -2.1 + 96.0443 C5H6NO+ 1 96.0444 -0.89 + 105.0447 C6H5N2+ 1 105.0447 -0.09 + 106.04 C5H4N3+ 1 106.04 0.03 + 110.0963 C7H12N+ 1 110.0964 -1.29 + 111.0552 C5H7N2O+ 1 111.0553 -1.09 + 117.0321 C6H3N3+ 1 117.0321 -0.44 + 122.0349 C5H4N3O+ 1 122.0349 0.21 + 122.0712 C6H8N3+ 1 122.0713 -0.36 + 123.0553 C6H7N2O+ 1 123.0553 -0.05 + 130.0399 C7H4N3+ 1 130.04 -0.27 + 131.0477 C7H5N3+ 1 131.0478 -0.6 + 132.0556 C7H6N3+ 1 132.0556 -0.13 + 133.0629 C7H7N3+ 1 133.0634 -3.9 + 146.0714 C8H8N3+ 1 146.0713 1.07 + 150.0662 C7H8N3O+ 1 150.0662 -0.16 + 158.0711 C9H8N3+ 1 158.0713 -0.97 + 159.0795 C9H9N3+ 1 159.0791 2.5 + 160.0505 C8H6N3O+ 1 160.0505 -0.02 + 170.0716 C10H8N3+ 1 170.0713 1.87 + 172.0874 C10H10N3+ 1 172.0869 2.59 + 178.061 C8H8N3O2+ 1 178.0611 -0.49 + 184.0874 C11H10N3+ 2 184.0869 2.41 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 64.0183 848599.5 52 + 66.0338 683059.3 42 + 67.0292 233926 14 + 67.0414 79415 4 + 68.0494 204921.1 12 + 70.0649 142653.6 8 + 72.0808 301551.5 18 + 77.0133 192184.2 11 + 78.0338 16107798 999 + 79.0291 223448.9 13 + 80.0494 1048081.6 65 + 93.008 151189.7 9 + 93.0445 117172.4 7 + 96.0443 1490672.4 92 + 105.0447 7001622 434 + 106.04 398552.4 24 + 110.0963 331219.7 20 + 111.0552 939944.9 58 + 117.0321 758842.1 47 + 122.0349 208931.7 12 + 122.0712 1115867.8 69 + 123.0553 266910.1 16 + 130.0399 568352.9 35 + 131.0477 349290.9 21 + 132.0556 5859550.5 363 + 133.0629 330563.5 20 + 146.0714 183523.7 11 + 150.0662 3859380.8 239 + 158.0711 205067.9 12 + 159.0795 310798.1 19 + 160.0505 6741201 418 + 170.0716 105686.2 6 + 172.0874 134753.8 8 + 178.061 847540.7 52 + 184.0874 163464.4 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011808.txt b/Eawag/MSBNK-Eawag-EQ10011808.txt new file mode 100644 index 00000000000..324d9177229 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011808.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ10011808 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.797 min +MS$FOCUSED_ION: BASE_PEAK 258.6574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9400000000-151e0285d7da8ae28cf2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0181 C4H2N+ 1 64.0182 -0.41 + 65.0133 C3HN2+ 1 65.0134 -2.29 + 66.0338 C4H4N+ 1 66.0338 -0.04 + 67.0291 C3H3N2+ 1 67.0291 0.52 + 67.0416 C4H5N+ 1 67.0417 -0.44 + 68.0497 C4H6N+ 1 68.0495 2.77 + 70.0654 C4H8N+ 1 70.0651 3.78 + 76.0183 C5H2N+ 1 76.0182 1.18 + 77.0134 C4HN2+ 1 77.0134 0.06 + 78.0338 C5H4N+ 1 78.0338 -0.22 + 79.0289 C4H3N2+ 1 79.0291 -2.84 + 80.0494 C5H6N+ 1 80.0495 -1.08 + 93.0084 C4HN2O+ 1 93.0083 0.7 + 93.0449 C5H5N2+ 1 93.0447 1.59 + 96.0444 C5H6NO+ 1 96.0444 0.46 + 105.0447 C6H5N2+ 1 105.0447 -0.52 + 106.04 C5H4N3+ 1 106.04 0.6 + 110.0963 C7H12N+ 1 110.0964 -1.22 + 111.0553 C5H7N2O+ 1 111.0553 0.28 + 115.0542 C9H7+ 1 115.0542 -0.42 + 117.0322 C6H3N3+ 1 117.0321 0.34 + 122.0715 C6H8N3+ 1 122.0713 1.89 + 123.0553 C6H7N2O+ 1 123.0553 -0.17 + 130.04 C7H4N3+ 1 130.04 0.56 + 131.0478 C7H5N3+ 1 131.0478 0.21 + 132.0556 C7H6N3+ 1 132.0556 -0.36 + 150.0657 C7H8N3O+ 1 150.0662 -3 + 158.0714 C9H8N3+ 1 158.0713 1.06 + 159.0792 C9H9N3+ 1 159.0791 0.78 + 160.0504 C8H6N3O+ 1 160.0505 -1.16 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 64.0181 1078535.4 79 + 65.0133 159621.4 11 + 66.0338 1415489.9 104 + 67.0291 290583.4 21 + 67.0416 114250.8 8 + 68.0497 105457.4 7 + 70.0654 100753.7 7 + 76.0183 143635.5 10 + 77.0134 459505.2 33 + 78.0338 13549415 999 + 79.0289 377366.2 27 + 80.0494 564326 41 + 93.0084 181254 13 + 93.0449 218519.4 16 + 96.0444 1069287.2 78 + 105.0447 3149103.5 232 + 106.04 239457.3 17 + 110.0963 84683.3 6 + 111.0553 1483608.5 109 + 115.0542 103689.2 7 + 117.0322 797823.2 58 + 122.0715 244519.6 18 + 123.0553 116916.3 8 + 130.04 249345.3 18 + 131.0478 195698.5 14 + 132.0556 1378781.1 101 + 150.0657 783100 57 + 158.0714 109875.1 8 + 159.0792 107503.5 7 + 160.0504 668038.9 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011809.txt b/Eawag/MSBNK-Eawag-EQ10011809.txt new file mode 100644 index 00000000000..04067aa9049 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011809.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10011809 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.797 min +MS$FOCUSED_ION: BASE_PEAK 258.6574 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.3081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9200000000-a2b2ff48b9af2a866309 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0182 C4H2N+ 1 64.0182 0.3 + 65.0134 C3HN2+ 1 65.0134 0.17 + 65.0386 C5H5+ 1 65.0386 0.2 + 66.0338 C4H4N+ 1 66.0338 -0.27 + 67.029 C3H3N2+ 1 67.0291 -0.74 + 76.0182 C5H2N+ 1 76.0182 0.88 + 77.0134 C4HN2+ 1 77.0134 -0.33 + 78.0338 C5H4N+ 1 78.0338 -0.12 + 79.0291 C4H3N2+ 1 79.0291 0.06 + 80.0495 C5H6N+ 1 80.0495 -0.13 + 93.0084 C4HN2O+ 1 93.0083 0.45 + 96.0443 C5H6NO+ 1 96.0444 -0.97 + 105.0446 C6H5N2+ 1 105.0447 -0.82 + 106.0401 C5H4N3+ 1 106.04 1.18 + 111.0553 C5H7N2O+ 1 111.0553 0.42 + 115.0542 C9H7+ 1 115.0542 -0.48 + 117.0321 C6H3N3+ 1 117.0321 -0.05 + 132.0557 C7H6N3+ 1 132.0556 0.34 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 64.0182 884253.6 152 + 65.0134 341086 58 + 65.0386 117199.5 20 + 66.0338 1373759.9 236 + 67.029 392437.8 67 + 76.0182 309261.8 53 + 77.0134 496411.6 85 + 78.0338 5810854.5 999 + 79.0291 214506.9 36 + 80.0495 117626.4 20 + 93.0084 186897.6 32 + 96.0443 446217.5 76 + 105.0446 739576.1 127 + 106.0401 74123.3 12 + 111.0553 1135561.1 195 + 115.0542 143235.9 24 + 117.0321 369571.3 63 + 132.0557 145168.3 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011851.txt b/Eawag/MSBNK-Eawag-EQ10011851.txt new file mode 100644 index 00000000000..8b74d9536fc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011851.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10011851 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.809 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0000090000-642dd38d7f77d89be2c1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 132.0566 C7H6N3- 1 132.0567 -0.84 + 176.0462 C8H6N3O2- 1 176.0466 -1.73 + 514.2936 C29H36N7O2- 1 514.2936 -0.06 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 132.0566 22778.1 5 + 176.0462 23970.6 5 + 514.2936 4318478.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011852.txt b/Eawag/MSBNK-Eawag-EQ10011852.txt new file mode 100644 index 00000000000..7f5f05d75be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011852.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10011852 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.809 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03e9-0900070000-96666c28d039c80c5945 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 132.0567 C7H6N3- 1 132.0567 -0.5 + 133.06 C2H7N5O2- 1 133.0605 -3.85 + 176.0465 C8H6N3O2- 1 176.0466 -0.34 + 297.2087 C18H25N4- 2 297.2085 0.75 + 309.1726 C18H21N4O- 2 309.1721 1.69 + 337.2399 C21H29N4- 2 337.2398 0.27 + 456.2517 C26H30N7O- 2 456.2517 -0.05 + 514.2935 C29H36N7O2- 1 514.2936 -0.18 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 132.0567 1292908 912 + 133.06 27002.4 19 + 176.0465 460001.9 324 + 297.2087 47461.6 33 + 309.1726 20995.9 14 + 337.2399 55221.1 38 + 456.2517 145934.1 102 + 514.2935 1415968.4 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011853.txt b/Eawag/MSBNK-Eawag-EQ10011853.txt new file mode 100644 index 00000000000..ce4d3426d58 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011853.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10011853 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.809 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0910000000-acf5b84dee854f1d77ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0507 C7H6N- 1 104.0506 0.87 + 132.0566 C7H6N3- 1 132.0567 -0.61 + 133.0605 C2H7N5O2- 1 133.0605 0.05 + 176.0466 C8H6N3O2- 1 176.0466 0.1 + 282.1851 C17H22N4- 2 282.185 0.21 + 283.192 C17H23N4- 1 283.1928 -3.06 + 297.2083 C18H25N4- 1 297.2085 -0.58 + 309.171 C18H21N4O- 2 309.1721 -3.35 + 456.2516 C26H30N7O- 2 456.2517 -0.32 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 104.0507 58359.4 23 + 132.0566 2522619.5 999 + 133.0605 53103.9 21 + 176.0466 95464.5 37 + 282.1851 37727.4 14 + 283.192 32656.7 12 + 297.2083 294003.7 116 + 309.171 67672.7 26 + 456.2516 15289.6 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011854.txt b/Eawag/MSBNK-Eawag-EQ10011854.txt new file mode 100644 index 00000000000..b51d50b2974 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011854.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10011854 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.809 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0920000000-c29483c553696501e6bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0505 C7H6N- 1 104.0506 -0.89 + 132.0566 C7H6N3- 1 132.0567 -0.61 + 133.0604 C2H7N5O2- 1 133.0605 -0.99 + 157.0646 C9H7N3- 1 157.0645 0.15 + 170.0722 C10H8N3- 1 170.0724 -0.75 + 282.1851 C17H22N4- 2 282.185 0.21 + 297.2084 C18H25N4- 2 297.2085 -0.17 + 323.1877 C19H23N4O- 3 323.1877 -0.22 + 337.24 C21H29N4- 2 337.2398 0.63 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 104.0505 201246.7 100 + 132.0566 1995134 999 + 133.0604 47065.9 23 + 157.0646 26927.5 13 + 170.0722 22065 11 + 282.1851 351597.9 176 + 297.2084 249146.2 124 + 323.1877 22385.3 11 + 337.24 30719.4 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011855.txt b/Eawag/MSBNK-Eawag-EQ10011855.txt new file mode 100644 index 00000000000..958aae06d20 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011855.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10011855 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.809 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0910000000-64e21fd4b2b03985843d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0146 C3HN2- 1 65.0145 1.77 + 104.0505 C7H6N- 1 104.0506 -0.74 + 132.0566 C7H6N3- 1 132.0567 -0.73 + 157.0645 C9H7N3- 1 157.0645 -0.24 + 158.072 C9H8N3- 1 158.0724 -2.63 + 170.0722 C10H8N3- 1 170.0724 -1.29 + 198.067 C11H8N3O- 1 198.0673 -1.43 + 212.1201 C13H14N3- 2 212.1193 3.75 + 282.185 C17H22N4- 2 282.185 0.1 + 297.2079 C18H25N4- 1 297.2085 -1.92 + 309.1719 C18H21N4O- 3 309.1721 -0.58 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 65.0146 6681.5 5 + 104.0505 399362.3 343 + 132.0566 1162939.9 999 + 157.0645 227863.9 195 + 158.072 16762 14 + 170.0722 123166.1 105 + 198.067 15810.1 13 + 212.1201 17939.1 15 + 282.185 335666.4 288 + 297.2079 51641.6 44 + 309.1719 20192.4 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011856.txt b/Eawag/MSBNK-Eawag-EQ10011856.txt new file mode 100644 index 00000000000..ad6cbab8a81 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011856.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10011856 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.809 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0kai-0900000000-19460a9d845757faae09 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0148 C3HN2- 1 65.0145 3.76 + 77.0397 C6H5- 1 77.0397 0.26 + 104.0505 C7H6N- 1 104.0506 -0.6 + 132.0566 C7H6N3- 1 132.0567 -0.61 + 144.0569 C8H6N3- 1 144.0567 1.36 + 157.0645 C9H7N3- 1 157.0645 -0.34 + 170.0721 C10H8N3- 1 170.0724 -1.56 + 171.0798 C10H9N3- 1 171.0802 -2.51 + 172.088 C10H10N3- 1 172.088 -0.17 + 184.0521 C10H6N3O- 2 184.0516 2.46 + 198.0678 C11H8N3O- 2 198.0673 2.42 + 212.1194 C13H14N3- 1 212.1193 0.45 + 282.1848 C17H22N4- 1 282.185 -0.55 + 283.1919 C17H23N4- 1 283.1928 -3.39 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 65.0148 22478 41 + 77.0397 15074.5 27 + 104.0505 419709.4 775 + 132.0566 540400.6 999 + 144.0569 20423 37 + 157.0645 398581.2 736 + 170.0721 137270.7 253 + 171.0798 11510.3 21 + 172.088 17729.2 32 + 184.0521 13206.7 24 + 198.0678 25852.2 47 + 212.1194 19050.5 35 + 282.1848 86963.4 160 + 283.1919 14139 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011857.txt b/Eawag/MSBNK-Eawag-EQ10011857.txt new file mode 100644 index 00000000000..828db85df4e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011857.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10011857 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.809 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0pb9-1900000000-f3baf18b037c6cd84c2c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0067 C3N2- 1 64.0067 0.8 + 65.0145 C3HN2- 1 65.0145 -0.58 + 77.0398 C6H5- 1 77.0397 2.04 + 104.0505 C7H6N- 1 104.0506 -0.89 + 132.0567 C7H6N3- 1 132.0567 -0.04 + 144.0568 C8H6N3- 1 144.0567 0.72 + 157.0644 C9H7N3- 1 157.0645 -1.02 + 158.0722 C9H8N3- 1 158.0724 -1.38 + 168.057 C10H6N3- 1 168.0567 1.64 + 170.0721 C10H8N3- 1 170.0724 -1.56 + 172.0883 C10H10N3- 1 172.088 1.34 + 184.0518 C10H6N3O- 1 184.0516 1.06 + 184.0887 C11H10N3- 2 184.088 3.58 + 198.0669 C11H8N3O- 2 198.0673 -1.82 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 64.0067 23163 105 + 65.0145 93685.4 428 + 77.0398 28302.9 129 + 104.0505 218504.9 999 + 132.0567 64395.5 294 + 144.0568 26294.6 120 + 157.0644 199569.7 912 + 158.0722 37807.9 172 + 168.057 16473 75 + 170.0721 42069.8 192 + 172.0883 10948 50 + 184.0518 26236.5 119 + 184.0887 12898.8 58 + 198.0669 21036.3 96 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011858.txt b/Eawag/MSBNK-Eawag-EQ10011858.txt new file mode 100644 index 00000000000..fa43cbb0012 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011858.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10011858 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.809 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9500000000-54294af23984c30a2ec9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0066 C3N2- 1 64.0067 -1.23 + 65.0145 C3HN2- 1 65.0145 -0.46 + 77.0398 C6H5- 1 77.0397 1.55 + 104.0506 C7H6N- 1 104.0506 -0.01 + 143.0618 C9H7N2- 1 143.0615 2.29 + 157.0644 C9H7N3- 1 157.0645 -0.73 + 158.0722 C9H8N3- 1 158.0724 -1.18 + 168.057 C10H6N3- 1 168.0567 1.55 + 170.0729 C10H8N3- 2 170.0724 2.93 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 64.0066 28191.6 162 + 65.0145 173044.7 999 + 77.0398 25221.7 145 + 104.0506 58973.2 340 + 143.0618 9184.7 53 + 157.0644 42011.6 242 + 158.0722 13083.8 75 + 168.057 16909.2 97 + 170.0729 10357.9 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011859.txt b/Eawag/MSBNK-Eawag-EQ10011859.txt new file mode 100644 index 00000000000..c841de2bf73 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011859.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10011859 +RECORD_TITLE: BI1543673; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100118 +CH$NAME: BI1543673 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H37N7O2 +CH$EXACT_MASS: 515.300873424 +CH$SMILES: CC1=CN2N=CC(C(=O)NC3=NC4=C(C=CC(=C4)[C@@H]4CC[C@@H](CC4)N4CCCC4)N3CC(C)(C)O)=C2N=C1 +CH$IUPAC: InChI=1S/C29H37N7O2/c1-19-15-30-26-23(16-31-36(26)17-19)27(37)33-28-32-24-14-21(8-11-25(24)35(28)18-29(2,3)38)20-6-9-22(10-7-20)34-12-4-5-13-34/h8,11,14-17,20,22,38H,4-7,9-10,12-13,18H2,1-3H3,(H,32,33,37)/t20-,22+ +CH$LINK: INCHIKEY AUEDXKKUVMHVDB-GRGXKFILSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.809 min +MS$FOCUSED_ION: BASE_PEAK 146.9385 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2936 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-f5d65999a6fbabd61699 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0067 C3N2- 1 64.0067 0.56 + 65.0145 C3HN2- 1 65.0145 -0.7 + 104.0506 C7H6N- 1 104.0506 -0.08 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 64.0067 41900.6 218 + 65.0145 191276.8 999 + 104.0506 12013 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011901.txt b/Eawag/MSBNK-Eawag-EQ10011901.txt new file mode 100644 index 00000000000..81c29eba115 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011901.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ10011901 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.009 min +MS$FOCUSED_ION: BASE_PEAK 371.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 371.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0019000000-0aee67a0bfe5d395cdfc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.1167 C11H15+ 1 147.1168 -1.15 + 207.0763 C10H11N2O3+ 1 207.0764 -0.68 + 225.0861 C10H13N2O4+ 1 225.087 -3.71 + 353.1861 C21H25N2O3+ 1 353.186 0.44 + 371.1963 C21H27N2O4+ 1 371.1965 -0.53 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 147.1167 4068622.5 5 + 207.0763 140949008 175 + 225.0861 19215660 23 + 353.1861 77098256 96 + 371.1963 800522240 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011902.txt b/Eawag/MSBNK-Eawag-EQ10011902.txt new file mode 100644 index 00000000000..9f9e07618be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011902.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10011902 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.009 min +MS$FOCUSED_ION: BASE_PEAK 371.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 371.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0190000000-e676fe58d16a2f9fbe6b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0699 C8H9+ 1 105.0699 -0.07 + 147.1169 C11H15+ 1 147.1168 0.61 + 162.0551 C9H8NO2+ 1 162.055 1.06 + 190.0499 C10H8NO3+ 1 190.0499 0.36 + 207.0764 C10H11N2O3+ 1 207.0764 -0.24 + 225.0867 C10H13N2O4+ 1 225.087 -1.06 + 353.1862 C21H25N2O3+ 1 353.186 0.53 + 371.1969 C21H27N2O4+ 1 371.1965 1.04 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 105.0699 55716908 71 + 147.1169 40421868 52 + 162.0551 2408104.2 3 + 190.0499 43798424 56 + 207.0764 773368832 999 + 225.0867 14818486 19 + 353.1862 23802248 30 + 371.1969 32522288 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011903.txt b/Eawag/MSBNK-Eawag-EQ10011903.txt new file mode 100644 index 00000000000..9eeac2eee3c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011903.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10011903 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.009 min +MS$FOCUSED_ION: BASE_PEAK 371.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 371.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0960000000-bd0d1f1cd16adb4313d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.72 + 105.0698 C8H9+ 1 105.0699 -0.36 + 119.0857 C9H11+ 1 119.0855 1.57 + 133.0288 C8H5O2+ 1 133.0284 2.7 + 134.0599 C8H8NO+ 1 134.06 -1 + 147.117 C11H15+ 1 147.1168 1.34 + 148.0391 C8H6NO2+ 1 148.0393 -1.72 + 150.0546 C8H8NO2+ 1 150.055 -2.27 + 162.0549 C9H8NO2+ 1 162.055 -0.07 + 164.034 C8H6NO3+ 1 164.0342 -1.19 + 165.0657 C8H9N2O2+ 1 165.0659 -0.93 + 179.0811 C9H11N2O2+ 1 179.0815 -2.19 + 189.0664 C10H9N2O2+ 1 189.0659 2.74 + 190.0498 C10H8NO3+ 1 190.0499 -0.36 + 207.0764 C10H11N2O3+ 1 207.0764 -0.24 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 55.0543 2798705.8 6 + 105.0698 189088304 438 + 119.0857 8327712 19 + 133.0288 5187609 12 + 134.0599 2714169.5 6 + 147.117 18028010 41 + 148.0391 9691567 22 + 150.0546 2672789.5 6 + 162.0549 99300600 230 + 164.034 7741733 17 + 165.0657 6433935.5 14 + 179.0811 6419898.5 14 + 189.0664 7619999 17 + 190.0498 265160880 614 + 207.0764 430901376 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011904.txt b/Eawag/MSBNK-Eawag-EQ10011904.txt new file mode 100644 index 00000000000..59416a76b03 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011904.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10011904 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.009 min +MS$FOCUSED_ION: BASE_PEAK 371.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 371.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0btc-0900000000-e65455a0cd85b0e68eb2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 1.21 + 105.0699 C8H9+ 1 105.0699 -0.14 + 106.065 C7H8N+ 1 106.0651 -1.03 + 106.0736 C3H10N2O2+ 1 106.0737 -0.68 + 119.0857 C9H11+ 1 119.0855 1.19 + 132.0445 C8H6NO+ 1 132.0444 0.7 + 133.0285 C8H5O2+ 1 133.0284 0.75 + 134.0599 C8H8NO+ 1 134.06 -0.77 + 136.0392 C7H6NO2+ 1 136.0393 -0.9 + 137.071 C7H9N2O+ 1 137.0709 0.41 + 138.0547 C7H8NO2+ 1 138.055 -1.75 + 148.0394 C8H6NO2+ 1 148.0393 0.55 + 150.0549 C8H8NO2+ 1 150.055 -0.44 + 161.0711 C9H9N2O+ 1 161.0709 1.02 + 162.0549 C9H8NO2+ 1 162.055 -0.07 + 164.0344 C8H6NO3+ 1 164.0342 1.04 + 165.0662 C8H9N2O2+ 1 165.0659 2.22 + 179.0818 C9H11N2O2+ 1 179.0815 1.82 + 189.0659 C10H9N2O2+ 1 189.0659 0.4 + 190.0499 C10H8NO3+ 1 190.0499 0.04 + 207.0764 C10H11N2O3+ 1 207.0764 -0.09 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 55.0543 4724655.5 15 + 105.0699 249785392 843 + 106.065 3139856 10 + 106.0736 2389586.8 8 + 119.0857 10697499 36 + 132.0445 12202466 41 + 133.0285 29375078 99 + 134.0599 25386638 85 + 136.0392 11372495 38 + 137.071 15827433 53 + 138.0547 4169301 14 + 148.0394 29575854 99 + 150.0549 7327765 24 + 161.0711 2119428.2 7 + 162.0549 295819616 999 + 164.0344 16789986 56 + 165.0662 7805933.5 26 + 179.0818 7220194 24 + 189.0659 5478998.5 18 + 190.0499 162685840 549 + 207.0764 70590720 238 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011905.txt b/Eawag/MSBNK-Eawag-EQ10011905.txt new file mode 100644 index 00000000000..fcfbaf00a86 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011905.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ10011905 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.009 min +MS$FOCUSED_ION: BASE_PEAK 371.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 371.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0bu0-0900000000-1e9e0af0d8582dcd28b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 2.11 + 77.0385 C6H5+ 1 77.0386 -1.4 + 79.0541 C6H7+ 1 79.0542 -1.08 + 91.0543 C7H7+ 1 91.0542 0.34 + 95.0491 C6H7O+ 1 95.0491 -0.14 + 103.0538 C8H7+ 1 103.0542 -3.8 + 105.0698 C8H9+ 1 105.0699 -0.43 + 106.0653 C7H8N+ 1 106.0651 1.56 + 108.0442 C6H6NO+ 1 108.0444 -2.04 + 109.0761 C6H9N2+ 1 109.076 0.46 + 110.0603 C6H8NO+ 1 110.06 2.12 + 119.0854 C9H11+ 1 119.0855 -0.93 + 120.0445 C7H6NO+ 1 120.0444 0.84 + 122.0605 C7H8NO+ 1 122.06 3.54 + 132.0443 C8H6NO+ 1 132.0444 -0.8 + 133.0283 C8H5O2+ 1 133.0284 -0.51 + 134.06 C8H8NO+ 1 134.06 -0.43 + 136.039 C7H6NO2+ 1 136.0393 -2.47 + 137.0709 C7H9N2O+ 1 137.0709 -0.14 + 138.0549 C7H8NO2+ 1 138.055 -0.42 + 148.0393 C8H6NO2+ 1 148.0393 -0.28 + 150.0555 C8H8NO2+ 1 150.055 3.42 + 151.0868 C8H11N2O+ 1 151.0866 1.36 + 162.0549 C9H8NO2+ 1 162.055 -0.35 + 164.0341 C8H6NO3+ 1 164.0342 -0.63 + 164.058 C8H8N2O2+ 1 164.058 -0.39 + 190.05 C10H8NO3+ 1 190.0499 0.6 + 207.0768 C10H11N2O3+ 1 207.0764 2.05 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 55.0543 6189830 26 + 77.0385 2659354.5 11 + 79.0541 10073363 43 + 91.0543 4934415 21 + 95.0491 2643736.8 11 + 103.0538 3887187.2 16 + 105.0698 231290128 999 + 106.0653 12194556 52 + 108.0442 3294637.2 14 + 109.0761 3527554.5 15 + 110.0603 4826516.5 20 + 119.0854 10766915 46 + 120.0445 4982492.5 21 + 122.0605 3349428.2 14 + 132.0443 25109958 108 + 133.0283 41144248 177 + 134.06 79413736 343 + 136.039 18533366 80 + 137.0709 22666702 97 + 138.0549 7333092 31 + 148.0393 29940376 129 + 150.0555 6627018 28 + 151.0868 2579352.2 11 + 162.0549 210827360 910 + 164.0341 6681355 28 + 164.058 3024232.5 13 + 190.05 27107670 117 + 207.0768 7523750 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011906.txt b/Eawag/MSBNK-Eawag-EQ10011906.txt new file mode 100644 index 00000000000..b194d5a1d3a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011906.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ10011906 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.009 min +MS$FOCUSED_ION: BASE_PEAK 371.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 371.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a59-1900000000-41397897dd3b95310efa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.32 + 55.0541 C4H7+ 1 55.0542 -2.4 + 65.0386 C5H5+ 1 65.0386 -0.38 + 77.0385 C6H5+ 1 77.0386 -0.61 + 79.0542 C6H7+ 1 79.0542 0.08 + 80.0493 C5H6N+ 1 80.0495 -1.84 + 81.0334 C5H5O+ 1 81.0335 -1.05 + 91.0541 C7H7+ 1 91.0542 -1.59 + 92.0495 C6H6N+ 1 92.0495 0.4 + 95.0492 C6H7O+ 1 95.0491 0.5 + 103.0542 C8H7+ 1 103.0542 -0.1 + 104.0494 C7H6N+ 1 104.0495 -0.35 + 105.0698 C8H9+ 1 105.0699 -0.51 + 106.0651 C7H8N+ 1 106.0651 -0.03 + 106.0738 C3H10N2O2+ 1 106.0737 1.26 + 107.0487 C7H7O+ 1 107.0491 -4.45 + 108.0444 C6H6NO+ 1 108.0444 0.08 + 109.0759 C6H9N2+ 1 109.076 -1.43 + 110.0601 C6H8NO+ 1 110.06 0.59 + 116.0495 C8H6N+ 1 116.0495 -0.11 + 117.0697 C9H9+ 1 117.0699 -1.1 + 119.0854 C9H11+ 1 119.0855 -0.86 + 120.0438 C7H6NO+ 1 120.0444 -4.69 + 122.0602 C7H8NO+ 1 122.06 1.17 + 132.0445 C8H6NO+ 1 132.0444 0.82 + 133.0283 C8H5O2+ 1 133.0284 -0.51 + 134.06 C8H8NO+ 1 134.06 -0.43 + 136.0391 C7H6NO2+ 1 136.0393 -1.46 + 137.047 C7H7NO2+ 1 137.0471 -0.88 + 137.0708 C7H9N2O+ 1 137.0709 -1.04 + 138.0549 C7H8NO2+ 1 138.055 -0.31 + 148.0391 C8H6NO2+ 1 148.0393 -1.31 + 150.0551 C8H8NO2+ 1 150.055 0.98 + 162.0549 C9H8NO2+ 1 162.055 -0.44 + 190.0494 C10H8NO3+ 1 190.0499 -2.61 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 53.0386 5083575.5 19 + 55.0541 8832020 33 + 65.0386 7468597.5 28 + 77.0385 16511591 62 + 79.0542 40999168 156 + 80.0493 7356849.5 28 + 81.0334 4729459 18 + 91.0541 12054315 45 + 92.0495 6242712 23 + 95.0492 9973577 38 + 103.0542 10803960 41 + 104.0494 5581547.5 21 + 105.0698 261980112 999 + 106.0651 35705180 136 + 106.0738 3708464 14 + 107.0487 8709890 33 + 108.0444 4274344 16 + 109.0759 10514463 40 + 110.0601 9297941 35 + 116.0495 2665462 10 + 117.0697 2529906.8 9 + 119.0854 9718214 37 + 120.0438 9520203 36 + 122.0602 5079669 19 + 132.0445 39641836 151 + 133.0283 52036420 198 + 134.06 122100696 465 + 136.0391 16742943 63 + 137.047 5274399.5 20 + 137.0708 22225844 84 + 138.0549 6956514 26 + 148.0391 25843570 98 + 150.0551 6278513.5 23 + 162.0549 110058256 419 + 190.0494 4050603.2 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011907.txt b/Eawag/MSBNK-Eawag-EQ10011907.txt new file mode 100644 index 00000000000..8751b4dff06 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011907.txt @@ -0,0 +1,119 @@ +ACCESSION: MSBNK-Eawag-EQ10011907 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.009 min +MS$FOCUSED_ION: BASE_PEAK 371.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 371.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-056r-9800000000-c0ae3807e066539f9a0e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.29 + 53.0385 C4H5+ 1 53.0386 -0.9 + 55.0544 C4H7+ 1 55.0542 2.87 + 63.0229 C5H3+ 1 63.0229 -0.65 + 65.0386 C5H5+ 1 65.0386 0.2 + 77.0386 C6H5+ 1 77.0386 -0.21 + 78.0465 C6H6+ 1 78.0464 1.11 + 79.0542 C6H7+ 1 79.0542 -0.11 + 80.0494 C5H6N+ 1 80.0495 -1.37 + 81.0337 C5H5O+ 1 81.0335 3 + 89.0386 C7H5+ 1 89.0386 0.18 + 90.034 C6H4N+ 1 90.0338 1.7 + 91.0542 C7H7+ 1 91.0542 -0.41 + 92.0495 C6H6N+ 1 92.0495 0.31 + 94.0415 C6H6O+ 1 94.0413 1.46 + 94.065 C6H8N+ 1 94.0651 -1.2 + 95.0491 C6H7O+ 1 95.0491 -0.79 + 103.0542 C8H7+ 1 103.0542 0.19 + 104.0492 C7H6N+ 1 104.0495 -2.41 + 105.0446 C6H5N2+ 1 105.0447 -0.89 + 105.0699 C8H9+ 1 105.0699 -0.22 + 106.0651 C7H8N+ 1 106.0651 -0.03 + 107.0489 C7H7O+ 1 107.0491 -2.67 + 109.0758 C6H9N2+ 1 109.076 -1.71 + 110.0599 C6H8NO+ 1 110.06 -1.14 + 116.0493 C8H6N+ 1 116.0495 -1.43 + 117.0697 C9H9+ 1 117.0699 -1.36 + 120.0445 C7H6NO+ 1 120.0444 0.59 + 122.0602 C7H8NO+ 1 122.06 1.29 + 132.0444 C8H6NO+ 1 132.0444 -0.22 + 133.0285 C8H5O2+ 1 133.0284 0.75 + 134.06 C8H8NO+ 1 134.06 -0.2 + 136.039 C7H6NO2+ 1 136.0393 -2.24 + 137.047 C7H7NO2+ 1 137.0471 -1.1 + 137.071 C7H9N2O+ 1 137.0709 0.3 + 148.0395 C8H6NO2+ 1 148.0393 1.48 + 150.0553 C8H8NO2+ 1 150.055 2.61 + 162.0542 C9H8NO2+ 1 162.055 -4.49 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 51.0229 9245508 90 + 53.0385 15541633 151 + 55.0544 8178538 79 + 63.0229 3653914.2 35 + 65.0386 43634784 425 + 77.0386 63151348 615 + 78.0465 2027903.6 19 + 79.0542 87978408 857 + 80.0494 10315578 100 + 81.0337 5720639.5 55 + 89.0386 7534669.5 73 + 90.034 4962319 48 + 91.0542 15767507 153 + 92.0495 15347229 149 + 94.0415 2019148.5 19 + 94.065 3013239 29 + 95.0491 40785700 397 + 103.0542 32801798 319 + 104.0492 9088458 88 + 105.0446 16609456 161 + 105.0699 102475792 999 + 106.0651 19964704 194 + 107.0489 4705790 45 + 109.0758 5683761.5 55 + 110.0599 8971175 87 + 116.0493 3063061.2 29 + 117.0697 2472548.2 24 + 120.0445 9065410 88 + 122.0602 2634400.5 25 + 132.0444 15328893 149 + 133.0285 17799608 173 + 134.06 42184092 411 + 136.039 6384796 62 + 137.047 3909063.5 38 + 137.071 3068548.8 29 + 148.0395 7628243.5 74 + 150.0553 1937929.1 18 + 162.0542 2987711 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011908.txt b/Eawag/MSBNK-Eawag-EQ10011908.txt new file mode 100644 index 00000000000..1bbd69ed078 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011908.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ10011908 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.009 min +MS$FOCUSED_ION: BASE_PEAK 371.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 371.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fb9-9200000000-633a67637623cdf4808e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.97 + 51.0229 C4H3+ 1 51.0229 -0.77 + 53.0386 C4H5+ 1 53.0386 -0.18 + 55.0542 C4H7+ 1 55.0542 0.03 + 63.0228 C5H3+ 1 63.0229 -1.62 + 65.0386 C5H5+ 1 65.0386 -0.15 + 66.0464 C5H6+ 1 66.0464 0.26 + 67.0417 C4H5N+ 1 67.0417 0.47 + 67.0543 C5H7+ 1 67.0542 0.66 + 77.0385 C6H5+ 1 77.0386 -0.7 + 78.0338 C5H4N+ 1 78.0338 -0.81 + 78.0464 C6H6+ 1 78.0464 0.53 + 79.0542 C6H7+ 1 79.0542 0.08 + 80.0496 C5H6N+ 1 80.0495 1.3 + 81.0336 C5H5O+ 1 81.0335 1.12 + 89.0386 C7H5+ 1 89.0386 0.27 + 90.0337 C6H4N+ 1 90.0338 -1.69 + 91.0543 C7H7+ 1 91.0542 0.76 + 92.0494 C6H6N+ 1 92.0495 -0.43 + 94.0412 C6H6O+ 1 94.0413 -0.81 + 94.0649 C6H8N+ 1 94.0651 -2.66 + 95.0491 C6H7O+ 1 95.0491 -0.14 + 103.0541 C8H7+ 1 103.0542 -1.44 + 104.0493 C7H6N+ 1 104.0495 -1.38 + 105.0447 C6H5N2+ 1 105.0447 0.2 + 105.0698 C8H9+ 1 105.0699 -0.29 + 106.0651 C7H8N+ 1 106.0651 -0.1 + 110.0602 C6H8NO+ 1 110.06 1.08 + 132.045 C8H6NO+ 1 132.0444 4.4 + 133.0287 C8H5O2+ 1 133.0284 2.59 + 134.0599 C8H8NO+ 1 134.06 -1 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 50.0152 5456438.5 53 + 51.0229 44921392 442 + 53.0386 27759028 273 + 55.0542 3587558.8 35 + 63.0228 12989713 128 + 65.0386 69098864 681 + 66.0464 5011633 49 + 67.0417 5784500 57 + 67.0543 3843370.8 37 + 77.0385 101323056 999 + 78.0338 1939435.9 19 + 78.0464 5056421 49 + 79.0542 66457544 655 + 80.0496 13231930 130 + 81.0336 5300291.5 52 + 89.0386 6877775.5 67 + 90.0337 4724369.5 46 + 91.0543 15028068 148 + 92.0494 10095960 99 + 94.0412 3600035.8 35 + 94.0649 2541505 25 + 95.0491 64882188 639 + 103.0541 24776182 244 + 104.0493 7735542 76 + 105.0447 20991380 206 + 105.0698 30583692 301 + 106.0651 7033633.5 69 + 110.0602 4023209.8 39 + 132.045 2818334.2 27 + 133.0287 4598682 45 + 134.0599 4937628.5 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011909.txt b/Eawag/MSBNK-Eawag-EQ10011909.txt new file mode 100644 index 00000000000..fb568f95e8e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011909.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ10011909 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.009 min +MS$FOCUSED_ION: BASE_PEAK 371.1962 +MS$FOCUSED_ION: PRECURSOR_M/Z 371.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufr-9000000000-ca2646c0d2de2e7b6653 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.39 + 51.0229 C4H3+ 1 51.0229 -0.25 + 53.0386 C4H5+ 1 53.0386 0.04 + 63.0229 C5H3+ 1 63.0229 -0.23 + 65.0385 C5H5+ 1 65.0386 -0.5 + 66.0465 C5H6+ 1 66.0464 1.42 + 67.0417 C4H5N+ 1 67.0417 0.82 + 77.0386 C6H5+ 1 77.0386 -0.31 + 78.0337 C5H4N+ 1 78.0338 -1.1 + 78.0465 C6H6+ 1 78.0464 1.11 + 79.0543 C6H7+ 1 79.0542 0.76 + 80.0495 C5H6N+ 1 80.0495 -0.32 + 81.0334 C5H5O+ 1 81.0335 -1.71 + 89.0387 C7H5+ 1 89.0386 1.64 + 90.0341 C6H4N+ 1 90.0338 3.14 + 91.0542 C7H7+ 1 91.0542 -0.16 + 94.0411 C6H6O+ 1 94.0413 -1.95 + 95.0491 C6H7O+ 1 95.0491 -0.47 + 103.0543 C8H7+ 1 103.0542 1.08 + 104.0497 C7H6N+ 1 104.0495 1.92 + 105.0448 C6H5N2+ 1 105.0447 0.93 + 105.0699 C8H9+ 1 105.0699 0.29 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 50.0151 15685228 211 + 51.0229 74197864 999 + 53.0386 23741902 319 + 63.0229 15334298 206 + 65.0385 56064892 754 + 66.0465 3877257.8 52 + 67.0417 3733885.5 50 + 77.0386 69927072 941 + 78.0337 2133531 28 + 78.0465 4426165.5 59 + 79.0543 22532048 303 + 80.0495 8716939 117 + 81.0334 3089156.2 41 + 89.0387 5683615 76 + 90.0341 2707209.2 36 + 91.0542 7798699.5 105 + 94.0411 4290857 57 + 95.0491 52714268 709 + 103.0543 13786499 185 + 104.0497 1799026.2 24 + 105.0448 16909092 227 + 105.0699 5836903 78 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011951.txt b/Eawag/MSBNK-Eawag-EQ10011951.txt new file mode 100644 index 00000000000..45a33453433 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011951.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10011951 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.020 min +MS$FOCUSED_ION: BASE_PEAK 369.1816 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0009000000-3196e3dc6bc7ec143ec1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 351.1712 C21H23N2O3- 1 351.1714 -0.49 + 369.1819 C21H25N2O4- 1 369.182 -0.1 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 351.1712 7950377.5 54 + 369.1819 146729184 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011952.txt b/Eawag/MSBNK-Eawag-EQ10011952.txt new file mode 100644 index 00000000000..7635790d943 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011952.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10011952 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.020 min +MS$FOCUSED_ION: BASE_PEAK 369.1816 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0019000000-3b0f4aec91926db3bb1c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0326 C7H5NO2- 1 135.0326 0.53 + 162.0434 C8H6N2O2- 1 162.0435 -0.22 + 177.043 C9H7NO3- 1 177.0431 -0.82 + 190.051 C10H8NO3- 1 190.051 0.29 + 204.0543 C10H8N2O3- 1 204.054 1.16 + 204.0897 C11H12N2O2- 1 204.0904 -3.45 + 205.061 C10H9N2O3- 1 205.0619 -4.19 + 231.0779 C12H11N2O3- 1 231.0775 1.48 + 246.1008 C13H14N2O3- 1 246.101 -0.63 + 309.1611 C19H21N2O2- 1 309.1609 0.91 + 351.1714 C21H23N2O3- 1 351.1714 -0.15 + 369.1819 C21H25N2O4- 1 369.182 -0.1 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 135.0326 334906.4 3 + 162.0434 4500056 52 + 177.043 1362078 15 + 190.051 2766994.5 32 + 204.0543 5601618 65 + 204.0897 1965775.5 22 + 205.061 768876.2 8 + 231.0779 474980.3 5 + 246.1008 4782507 55 + 309.1611 1352191.8 15 + 351.1714 85410176 999 + 369.1819 32654192 381 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011953.txt b/Eawag/MSBNK-Eawag-EQ10011953.txt new file mode 100644 index 00000000000..cada4b10d81 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011953.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10011953 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.020 min +MS$FOCUSED_ION: BASE_PEAK 369.1816 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0w29-0973000000-afb3d314703d41e3b90a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0711 C8H9- 1 105.071 1.34 + 134.0379 C8H6O2- 1 134.0373 4.03 + 135.0325 C7H5NO2- 1 135.0326 -0.38 + 147.0458 C9H7O2- 1 147.0452 4.67 + 148.0408 C8H6NO2- 1 148.0404 2.42 + 160.0407 C9H6NO2- 1 160.0404 1.72 + 161.035 C8H5N2O2- 1 161.0357 -3.94 + 162.0434 C8H6N2O2- 1 162.0435 -0.31 + 177.0432 C9H7NO3- 1 177.0431 0.13 + 188.0357 C10H6NO3- 1 188.0353 1.81 + 188.0718 C11H10NO2- 1 188.0717 0.38 + 190.051 C10H8NO3- 1 190.051 0.21 + 203.0957 C12H13NO2- 1 203.0952 2.59 + 204.0544 C10H8N2O3- 1 204.054 1.83 + 204.0909 C11H12N2O2- 1 204.0904 2.53 + 205.062 C10H9N2O3- 1 205.0619 0.79 + 231.0776 C12H11N2O3- 1 231.0775 0.49 + 245.0935 C13H13N2O3- 1 245.0932 1.35 + 246.1009 C13H14N2O3- 1 246.101 -0.45 + 309.1618 C19H21N2O2- 1 309.1609 2.98 + 351.1714 C21H23N2O3- 1 351.1714 -0.15 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 105.0711 654311.3 32 + 134.0379 467025.4 23 + 135.0325 10480812 522 + 147.0458 584341.9 29 + 148.0408 869346.8 43 + 160.0407 791501.7 39 + 161.035 5912862 294 + 162.0434 20034832 999 + 177.0432 4689360 233 + 188.0357 823891.8 41 + 188.0718 388670.8 19 + 190.051 7395666 368 + 203.0957 2820737.2 140 + 204.0544 9170809 457 + 204.0909 16914098 843 + 205.062 668919.4 33 + 231.0776 4697625.5 234 + 245.0935 1185519 59 + 246.1009 7947891.5 396 + 309.1618 1820934.9 90 + 351.1714 19325468 963 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011954.txt b/Eawag/MSBNK-Eawag-EQ10011954.txt new file mode 100644 index 00000000000..9d3f1efbddc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011954.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ10011954 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.020 min +MS$FOCUSED_ION: BASE_PEAK 369.1816 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dr-0920000000-e8cc9f1e90be510aac27 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0711 C8H9- 1 105.071 1.56 + 134.0376 C8H6O2- 1 134.0373 1.75 + 135.0325 C7H5NO2- 1 135.0326 -0.26 + 148.0402 C8H6NO2- 1 148.0404 -1.19 + 151.0267 C7H5NO3- 1 151.0275 -4.98 + 160.04 C9H6NO2- 1 160.0404 -2.67 + 161.0354 C8H5N2O2- 1 161.0357 -1.76 + 162.0434 C8H6N2O2- 1 162.0435 -0.69 + 177.043 C9H7NO3- 1 177.0431 -0.73 + 188.0354 C10H6NO3- 1 188.0353 0.43 + 188.072 C11H10NO2- 1 188.0717 1.84 + 189.0671 C10H9N2O2- 1 189.067 0.81 + 190.0509 C10H8NO3- 1 190.051 -0.27 + 204.0545 C10H8N2O3- 1 204.054 2.05 + 204.0903 C11H12N2O2- 1 204.0904 -0.61 + 231.0775 C12H11N2O3- 1 231.0775 -0.1 + 245.0934 C13H13N2O3- 1 245.0932 1.04 + 246.1012 C13H14N2O3- 1 246.101 0.92 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 105.0711 206545.5 9 + 134.0376 519931.8 24 + 135.0325 20866614 999 + 148.0402 4518432 216 + 151.0267 234887.7 11 + 160.04 1591897 76 + 161.0354 18238890 873 + 162.0434 11655828 558 + 177.043 1181104.1 56 + 188.0354 518305.8 24 + 188.072 935099.9 44 + 189.0671 1857940.6 88 + 190.0509 7295738 349 + 204.0545 2319544.2 111 + 204.0903 6677598.5 319 + 231.0775 6303640.5 301 + 245.0934 769011.1 36 + 246.1012 652178.2 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011955.txt b/Eawag/MSBNK-Eawag-EQ10011955.txt new file mode 100644 index 00000000000..1489933768d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011955.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10011955 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.020 min +MS$FOCUSED_ION: BASE_PEAK 369.1816 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01p9-0900000000-729d0f0a18e77d73c6e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0347 C8H5O- 1 117.0346 0.61 + 123.0328 C6H5NO2- 1 123.0326 1.7 + 135.0325 C7H5NO2- 1 135.0326 -0.49 + 147.0453 C9H7O2- 1 147.0452 1.04 + 148.0404 C8H6NO2- 1 148.0404 -0.16 + 160.0399 C9H6NO2- 1 160.0404 -2.86 + 161.0354 C8H5N2O2- 1 161.0357 -1.47 + 162.0429 C8H6N2O2- 1 162.0435 -3.61 + 171.057 C10H7N2O- 1 171.0564 3.85 + 189.0667 C10H9N2O2- 1 189.067 -1.53 + 190.051 C10H8NO3- 1 190.051 0.05 + 203.0818 C11H11N2O2- 1 203.0826 -4 + 204.0913 C11H12N2O2- 1 204.0904 4.48 + 231.0775 C12H11N2O3- 1 231.0775 0.03 + 245.0935 C13H13N2O3- 1 245.0932 1.41 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 117.0347 319471 13 + 123.0328 259694.9 11 + 135.0325 22856616 999 + 147.0453 637478.3 27 + 148.0404 10431088 455 + 160.0399 1076591.5 47 + 161.0354 14375726 628 + 162.0429 4933541.5 215 + 171.057 515484.3 22 + 189.0667 4572327 199 + 190.051 4207978 183 + 203.0818 852221.1 37 + 204.0913 581626.4 25 + 231.0775 2770447.5 121 + 245.0935 556418.4 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011956.txt b/Eawag/MSBNK-Eawag-EQ10011956.txt new file mode 100644 index 00000000000..571b1e50b3d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011956.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ10011956 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.020 min +MS$FOCUSED_ION: BASE_PEAK 369.1816 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000j-0900000000-0ced4a22e4ccd5d3675f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0349 C8H5O- 1 117.0346 3.09 + 118.0299 C7H4NO- 1 118.0298 0.7 + 120.0459 C7H6NO- 1 120.0455 3.49 + 121.0295 C7H5O2- 1 121.0295 0.11 + 122.0248 C6H4NO2- 1 122.0248 0.02 + 123.0331 C6H5NO2- 1 123.0326 4.61 + 135.0326 C7H5NO2- 1 135.0326 -0.15 + 144.0455 C9H6NO- 1 144.0455 0.21 + 146.0249 C8H4NO2- 1 146.0248 1.15 + 147.045 C9H7O2- 1 147.0452 -0.93 + 148.0404 C8H6NO2- 1 148.0404 0.15 + 150.0199 C7H4NO3- 1 150.0197 1.37 + 160.041 C9H6NO2- 1 160.0404 3.62 + 161.0355 C8H5N2O2- 1 161.0357 -0.91 + 171.0567 C10H7N2O- 1 171.0564 1.71 + 173.0483 C10H7NO2- 1 173.0482 0.62 + 188.0591 C10H8N2O2- 1 188.0591 -0.25 + 189.0669 C10H9N2O2- 1 189.067 -0.48 + 190.051 C10H8NO3- 1 190.051 0.29 + 203.0826 C11H11N2O2- 1 203.0826 -0.02 + 231.0777 C12H11N2O3- 1 231.0775 0.75 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 117.0349 306511.2 22 + 118.0299 410381.2 30 + 120.0459 264368.2 19 + 121.0295 755623.9 55 + 122.0248 497005.5 36 + 123.0331 516134.3 37 + 135.0326 13596287 999 + 144.0455 262383.5 19 + 146.0249 374309.3 27 + 147.045 313526.2 23 + 148.0404 11014251 809 + 150.0199 258666.9 19 + 160.041 505433.6 37 + 161.0355 4486487 329 + 171.0567 679429.2 49 + 173.0483 300080.6 22 + 188.0591 583957 42 + 189.0669 2735476.5 200 + 190.051 1195944.5 87 + 203.0826 570807.1 41 + 231.0777 338811.7 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ10011957.txt b/Eawag/MSBNK-Eawag-EQ10011957.txt new file mode 100644 index 00000000000..4d4c05bfd2d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10011957.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10011957 +RECORD_TITLE: BI-167107; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100119 +CH$NAME: BI-167107 +CH$NAME: 8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One +CH$NAME: 5-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-1-(2-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26N2O4 +CH$EXACT_MASS: 370.189257312 +CH$SMILES: CC1=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=C(O)C=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H26N2O4/c1-13-6-4-5-7-14(13)10-21(2,3)22-11-17(25)15-8-9-16(24)19-20(15)27-12-18(26)23-19/h4-9,17,22,24-25H,10-12H2,1-3H3,(H,23,26)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:49837874 +CH$LINK: INCHIKEY NWQXBEWHTDRJIP-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-398 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.020 min +MS$FOCUSED_ION: BASE_PEAK 369.1816 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000b-0900000000-453eefb6b8a64271d258 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0348 C6H5O- 1 93.0346 2.01 + 118.03 C7H4NO- 1 118.0298 1.28 + 120.0458 C7H6NO- 1 120.0455 2.22 + 121.0293 C7H5O2- 1 121.0295 -1.34 + 122.0252 C6H4NO2- 1 122.0248 3.33 + 123.0327 C6H5NO2- 1 123.0326 0.77 + 135.0326 C7H5NO2- 1 135.0326 0.19 + 144.0458 C9H6NO- 1 144.0455 2.01 + 146.0248 C8H4NO2- 1 146.0248 0 + 147.033 C8H5NO2- 1 147.0326 2.93 + 148.0402 C8H6NO2- 1 148.0404 -1.09 + 188.0589 C10H8N2O2- 1 188.0591 -1.15 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 93.0348 236984.2 63 + 118.03 1054583.8 283 + 120.0458 363897.1 97 + 121.0293 1827845.4 491 + 122.0252 197532.4 53 + 123.0327 233282.5 62 + 135.0326 2065258 555 + 144.0458 305820.9 82 + 146.0248 242153.7 65 + 147.033 219081 58 + 148.0402 3717097 999 + 188.0589 231961.8 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012001.txt b/Eawag/MSBNK-Eawag-EQ10012001.txt new file mode 100644 index 00000000000..6391ea4b61b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012001.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10012001 +RECORD_TITLE: BI-1829; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100120 +CH$NAME: BI-1829 +CH$NAME: methyl (2S)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CC[C@H](N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC=C3)C2=CC=CC=C2C1=O)C(=O)OC +CH$IUPAC: InChI=1S/C24H25N3O4/c1-5-18(23(29)31-4)27-22(28)17-10-6-7-11-19(17)26(24(27)30)14-16-13-25(3)20-12-8-9-15(2)21(16)20/h6-13,18H,5,14H2,1-4H3/t18-/m0/s1 +CH$LINK: PUBCHEM CID:25192011 +CH$LINK: INCHIKEY VZTHSNCTTRCPEI-SFHVURJKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.736 min +MS$FOCUSED_ION: BASE_PEAK 158.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-383499769b30eae3b141 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.0963 C11H12N+ 1 158.0964 -0.52 + 159.1 C6H13N3O2+ 1 159.1002 -1.6 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 158.0963 15827349 999 + 159.1 399911.4 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012002.txt b/Eawag/MSBNK-Eawag-EQ10012002.txt new file mode 100644 index 00000000000..9e149df4553 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012002.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10012002 +RECORD_TITLE: BI-1829; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100120 +CH$NAME: BI-1829 +CH$NAME: methyl (2S)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CC[C@H](N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC=C3)C2=CC=CC=C2C1=O)C(=O)OC +CH$IUPAC: InChI=1S/C24H25N3O4/c1-5-18(23(29)31-4)27-22(28)17-10-6-7-11-19(17)26(24(27)30)14-16-13-25(3)20-12-8-9-15(2)21(16)20/h6-13,18H,5,14H2,1-4H3/t18-/m0/s1 +CH$LINK: PUBCHEM CID:25192011 +CH$LINK: INCHIKEY VZTHSNCTTRCPEI-SFHVURJKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.736 min +MS$FOCUSED_ION: BASE_PEAK 158.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-ae40a5cd6ad0d6033dd3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 143.073 C10H9N+ 1 143.073 0.05 + 158.0964 C11H12N+ 1 158.0964 -0.23 + 159.0996 C6H13N3O2+ 1 159.1002 -3.8 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 143.073 81167.6 4 + 158.0964 16708061 999 + 159.0996 595003.3 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012003.txt b/Eawag/MSBNK-Eawag-EQ10012003.txt new file mode 100644 index 00000000000..39a135e3aee --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012003.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10012003 +RECORD_TITLE: BI-1829; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100120 +CH$NAME: BI-1829 +CH$NAME: methyl (2S)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CC[C@H](N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC=C3)C2=CC=CC=C2C1=O)C(=O)OC +CH$IUPAC: InChI=1S/C24H25N3O4/c1-5-18(23(29)31-4)27-22(28)17-10-6-7-11-19(17)26(24(27)30)14-16-13-25(3)20-12-8-9-15(2)21(16)20/h6-13,18H,5,14H2,1-4H3/t18-/m0/s1 +CH$LINK: PUBCHEM CID:25192011 +CH$LINK: INCHIKEY VZTHSNCTTRCPEI-SFHVURJKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.736 min +MS$FOCUSED_ION: BASE_PEAK 158.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-b773fe3626de1830a7cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.054 C7H7+ 1 91.0542 -2.93 + 115.0542 C9H7+ 1 115.0542 0.05 + 142.0654 C10H8N+ 1 142.0651 1.86 + 143.0732 C10H9N+ 1 143.073 1.44 + 157.0887 C11H11N+ 1 157.0886 0.92 + 158.0964 C11H12N+ 1 158.0964 -0.14 + 159.1 C6H13N3O2+ 1 159.1002 -1.6 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 91.054 107061.3 6 + 115.0542 179969.4 11 + 142.0654 131140.2 8 + 143.0732 210047.8 12 + 157.0887 150025.9 9 + 158.0964 16279843 999 + 159.1 576147.1 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012004.txt b/Eawag/MSBNK-Eawag-EQ10012004.txt new file mode 100644 index 00000000000..ccadde05c04 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012004.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10012004 +RECORD_TITLE: BI-1829; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100120 +CH$NAME: BI-1829 +CH$NAME: methyl (2S)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CC[C@H](N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC=C3)C2=CC=CC=C2C1=O)C(=O)OC +CH$IUPAC: InChI=1S/C24H25N3O4/c1-5-18(23(29)31-4)27-22(28)17-10-6-7-11-19(17)26(24(27)30)14-16-13-25(3)20-12-8-9-15(2)21(16)20/h6-13,18H,5,14H2,1-4H3/t18-/m0/s1 +CH$LINK: PUBCHEM CID:25192011 +CH$LINK: INCHIKEY VZTHSNCTTRCPEI-SFHVURJKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.736 min +MS$FOCUSED_ION: BASE_PEAK 158.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-18f9a385dc16e643c6cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.5 + 115.0543 C9H7+ 1 115.0542 0.31 + 142.0651 C10H8N+ 1 142.0651 -0.29 + 143.0728 C10H9N+ 1 143.073 -0.91 + 156.0809 C11H10N+ 1 156.0808 1 + 157.0887 C11H11N+ 1 157.0886 0.33 + 158.0964 C11H12N+ 1 158.0964 -0.04 + 159.0996 C6H13N3O2+ 1 159.1002 -3.71 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 91.0542 290212.5 21 + 115.0543 635416.3 46 + 142.0651 177408.7 12 + 143.0728 604588.6 43 + 156.0809 85624.9 6 + 157.0887 333280.6 24 + 158.0964 13791013 999 + 159.0996 537368.1 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012005.txt b/Eawag/MSBNK-Eawag-EQ10012005.txt new file mode 100644 index 00000000000..305bb125851 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012005.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10012005 +RECORD_TITLE: BI-1829; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100120 +CH$NAME: BI-1829 +CH$NAME: methyl (2S)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CC[C@H](N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC=C3)C2=CC=CC=C2C1=O)C(=O)OC +CH$IUPAC: InChI=1S/C24H25N3O4/c1-5-18(23(29)31-4)27-22(28)17-10-6-7-11-19(17)26(24(27)30)14-16-13-25(3)20-12-8-9-15(2)21(16)20/h6-13,18H,5,14H2,1-4H3/t18-/m0/s1 +CH$LINK: PUBCHEM CID:25192011 +CH$LINK: INCHIKEY VZTHSNCTTRCPEI-SFHVURJKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.736 min +MS$FOCUSED_ION: BASE_PEAK 158.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-03d1725dc7def3763ebb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.32 + 89.0388 C7H5+ 1 89.0386 2.15 + 91.0542 C7H7+ 1 91.0542 -0.41 + 115.0543 C9H7+ 1 115.0542 0.25 + 116.062 C9H8+ 1 116.0621 -0.86 + 142.0651 C10H8N+ 1 142.0651 -0.07 + 143.0729 C10H9N+ 1 143.073 -0.06 + 156.0811 C11H10N+ 1 156.0808 2.08 + 157.0886 C11H11N+ 1 157.0886 -0.06 + 158.0964 C11H12N+ 1 158.0964 -0.43 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 65.0385 69015.3 6 + 89.0388 91990.2 9 + 91.0542 715303.4 70 + 115.0543 1279174.8 126 + 116.062 114507.1 11 + 142.0651 435470.9 43 + 143.0729 1572778.6 155 + 156.0811 183510.5 18 + 157.0886 809452.1 80 + 158.0964 10090738 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012006.txt b/Eawag/MSBNK-Eawag-EQ10012006.txt new file mode 100644 index 00000000000..35374b235fd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012006.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10012006 +RECORD_TITLE: BI-1829; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100120 +CH$NAME: BI-1829 +CH$NAME: methyl (2S)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CC[C@H](N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC=C3)C2=CC=CC=C2C1=O)C(=O)OC +CH$IUPAC: InChI=1S/C24H25N3O4/c1-5-18(23(29)31-4)27-22(28)17-10-6-7-11-19(17)26(24(27)30)14-16-13-25(3)20-12-8-9-15(2)21(16)20/h6-13,18H,5,14H2,1-4H3/t18-/m0/s1 +CH$LINK: PUBCHEM CID:25192011 +CH$LINK: INCHIKEY VZTHSNCTTRCPEI-SFHVURJKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.736 min +MS$FOCUSED_ION: BASE_PEAK 158.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4l-1900000000-2c12c27435782e1af4fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 1.38 + 89.0387 C7H5+ 1 89.0386 1.21 + 91.0542 C7H7+ 1 91.0542 -0.67 + 102.0466 C8H6+ 1 102.0464 2.05 + 115.0542 C9H7+ 1 115.0542 -0.08 + 117.0577 C8H7N+ 1 117.0573 3.48 + 141.0569 C10H7N+ 1 141.0573 -3.11 + 142.0651 C10H8N+ 1 142.0651 -0.39 + 143.0729 C10H9N+ 1 143.073 -0.7 + 156.0806 C11H10N+ 1 156.0808 -1.05 + 157.0885 C11H11N+ 1 157.0886 -0.64 + 158.0964 C11H12N+ 1 158.0964 -0.14 + 159.0998 C6H13N3O2+ 1 159.1002 -2.94 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 65.0387 184798.6 35 + 89.0387 146840.7 28 + 91.0542 1381627 264 + 102.0466 138429.1 26 + 115.0542 2135836 408 + 117.0577 93879.1 17 + 141.0569 58506.6 11 + 142.0651 662092.1 126 + 143.0729 2106611.2 402 + 156.0806 346649.3 66 + 157.0885 1074728.6 205 + 158.0964 5228033 999 + 159.0998 201954.4 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012007.txt b/Eawag/MSBNK-Eawag-EQ10012007.txt new file mode 100644 index 00000000000..a068f4849f0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012007.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10012007 +RECORD_TITLE: BI-1829; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100120 +CH$NAME: BI-1829 +CH$NAME: methyl (2S)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CC[C@H](N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC=C3)C2=CC=CC=C2C1=O)C(=O)OC +CH$IUPAC: InChI=1S/C24H25N3O4/c1-5-18(23(29)31-4)27-22(28)17-10-6-7-11-19(17)26(24(27)30)14-16-13-25(3)20-12-8-9-15(2)21(16)20/h6-13,18H,5,14H2,1-4H3/t18-/m0/s1 +CH$LINK: PUBCHEM CID:25192011 +CH$LINK: INCHIKEY VZTHSNCTTRCPEI-SFHVURJKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.736 min +MS$FOCUSED_ION: BASE_PEAK 158.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-3900000000-49ec157543b5f99e1981 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.023 C5H3+ 1 63.0229 1.28 + 65.0385 C5H5+ 1 65.0386 -1.44 + 77.0386 C6H5+ 1 77.0386 -0.01 + 89.0386 C7H5+ 1 89.0386 0.78 + 90.0464 C7H6+ 1 90.0464 0.48 + 91.0542 C7H7+ 1 91.0542 -0.25 + 102.0461 C8H6+ 1 102.0464 -3.41 + 115.0542 C9H7+ 1 115.0542 -0.02 + 116.0624 C9H8+ 1 116.0621 3.15 + 117.0575 C8H7N+ 1 117.0573 1.86 + 128.0621 C10H8+ 1 128.0621 0.36 + 130.0653 C9H8N+ 1 130.0651 1.57 + 140.0494 C10H6N+ 1 140.0495 -0.42 + 141.0574 C10H7N+ 1 141.0573 1 + 142.065 C10H8N+ 1 142.0651 -0.61 + 143.0729 C10H9N+ 1 143.073 -0.27 + 156.0806 C11H10N+ 1 156.0808 -1.15 + 157.0884 C11H11N+ 1 157.0886 -1.51 + 158.0963 C11H12N+ 1 158.0964 -0.81 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 63.023 247475 81 + 65.0385 555786.7 182 + 77.0386 97023.3 31 + 89.0386 476941.2 156 + 90.0464 139019.4 45 + 91.0542 1835539.9 601 + 102.0461 154231 50 + 115.0542 3049158 999 + 116.0624 329849.5 108 + 117.0575 240109.4 78 + 128.0621 104402.2 34 + 130.0653 111724.8 36 + 140.0494 108040.7 35 + 141.0574 136913.8 44 + 142.065 920256.2 301 + 143.0729 1208568.4 395 + 156.0806 395938.7 129 + 157.0884 599964.1 196 + 158.0963 532168.8 174 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012008.txt b/Eawag/MSBNK-Eawag-EQ10012008.txt new file mode 100644 index 00000000000..8149d18b7cf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012008.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10012008 +RECORD_TITLE: BI-1829; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100120 +CH$NAME: BI-1829 +CH$NAME: methyl (2S)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CC[C@H](N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC=C3)C2=CC=CC=C2C1=O)C(=O)OC +CH$IUPAC: InChI=1S/C24H25N3O4/c1-5-18(23(29)31-4)27-22(28)17-10-6-7-11-19(17)26(24(27)30)14-16-13-25(3)20-12-8-9-15(2)21(16)20/h6-13,18H,5,14H2,1-4H3/t18-/m0/s1 +CH$LINK: PUBCHEM CID:25192011 +CH$LINK: INCHIKEY VZTHSNCTTRCPEI-SFHVURJKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.736 min +MS$FOCUSED_ION: BASE_PEAK 158.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-8900000000-6d554bb083e716ac1c57 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.52 + 51.0229 C4H3+ 1 51.0229 -0.25 + 62.0152 C5H2+ 1 62.0151 2.28 + 63.0228 C5H3+ 1 63.0229 -1.44 + 65.0385 C5H5+ 1 65.0386 -0.97 + 75.023 C6H3+ 1 75.0229 0.9 + 77.0384 C6H5+ 1 77.0386 -2.88 + 89.0385 C7H5+ 1 89.0386 -1.1 + 91.0543 C7H7+ 1 91.0542 0.51 + 95.049 C6H7O+ 1 95.0491 -1.51 + 102.0467 C8H6+ 1 102.0464 2.72 + 115.0542 C9H7+ 1 115.0542 -0.15 + 116.0494 C8H6N+ 1 116.0495 -0.84 + 117.0574 C8H7N+ 1 117.0573 0.75 + 128.062 C10H8+ 1 128.0621 -0.71 + 142.0648 C10H8N+ 1 142.0651 -2.54 + 143.0727 C10H9N+ 1 143.073 -1.44 + 156.0807 C11H10N+ 1 156.0808 -0.46 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 50.0151 125896.3 48 + 51.0229 200064.1 77 + 62.0152 178410.3 68 + 63.0228 447839.6 173 + 65.0385 905425.7 349 + 75.023 100925.2 39 + 77.0384 131418.4 50 + 89.0385 735829.4 284 + 91.0543 1172562.5 453 + 95.049 73025.7 28 + 102.0467 174077.8 67 + 115.0542 2584874 999 + 116.0494 96607.9 37 + 117.0574 197346.9 76 + 128.062 128081.9 49 + 142.0648 610907.8 236 + 143.0727 268716.7 103 + 156.0807 186189 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012009.txt b/Eawag/MSBNK-Eawag-EQ10012009.txt new file mode 100644 index 00000000000..c07919cccde --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012009.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10012009 +RECORD_TITLE: BI-1829; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100120 +CH$NAME: BI-1829 +CH$NAME: methyl (2S)-2-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]butanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H25N3O4 +CH$EXACT_MASS: 419.18450628 +CH$SMILES: CC[C@H](N1C(=O)N(CC2=CN(C)C3=C2C(C)=CC=C3)C2=CC=CC=C2C1=O)C(=O)OC +CH$IUPAC: InChI=1S/C24H25N3O4/c1-5-18(23(29)31-4)27-22(28)17-10-6-7-11-19(17)26(24(27)30)14-16-13-25(3)20-12-8-9-15(2)21(16)20/h6-13,18H,5,14H2,1-4H3/t18-/m0/s1 +CH$LINK: PUBCHEM CID:25192011 +CH$LINK: INCHIKEY VZTHSNCTTRCPEI-SFHVURJKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.736 min +MS$FOCUSED_ION: BASE_PEAK 158.0963 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.1918 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9500000000-4960e815ada32d2bf98f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.28 + 51.0228 C4H3+ 1 51.0229 -1.96 + 62.0152 C5H2+ 1 62.0151 0.8 + 63.0229 C5H3+ 1 63.0229 -0.41 + 65.0386 C5H5+ 1 65.0386 0.2 + 74.015 C6H2+ 1 74.0151 -1.21 + 75.0229 C6H3+ 1 75.0229 -0.63 + 77.0385 C6H5+ 1 77.0386 -1.2 + 89.0386 C7H5+ 1 89.0386 0.61 + 90.0466 C7H6+ 1 90.0464 2.34 + 91.0541 C7H7+ 1 91.0542 -1.76 + 95.0493 C6H7O+ 1 95.0491 1.94 + 102.0467 C8H6+ 1 102.0464 2.79 + 115.0542 C9H7+ 1 115.0542 -0.15 + 117.0572 C8H7N+ 1 117.0573 -1.27 + 141.0577 C10H7N+ 1 141.0573 2.62 + 142.0649 C10H8N+ 1 142.0651 -1.58 + 156.0812 C11H10N+ 1 156.0808 2.47 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 50.0152 245755 147 + 51.0228 340685.4 204 + 62.0152 272744.1 163 + 63.0229 678527.1 406 + 65.0386 882257.1 528 + 74.015 139129.6 83 + 75.0229 149905.9 89 + 77.0385 124601.4 74 + 89.0386 842521.3 504 + 90.0466 103295.2 61 + 91.0541 572938.3 343 + 95.0493 136939.3 82 + 102.0467 166243.5 99 + 115.0542 1666839.9 999 + 117.0572 95048 56 + 141.0577 292916.6 175 + 142.0649 306304.8 183 + 156.0812 102693.9 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012201.txt b/Eawag/MSBNK-Eawag-EQ10012201.txt new file mode 100644 index 00000000000..82c957ef668 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012201.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10012201 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-210 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.589 min +MS$FOCUSED_ION: BASE_PEAK 144.9877 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.0128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-c04dccd211f24e5c8275 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 157.0175 C4H5N4OS+ 1 157.0179 -2.08 + 185.0126 C5H5N4O2S+ 1 185.0128 -0.69 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 157.0175 567755.9 17 + 185.0126 32169058 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012203.txt b/Eawag/MSBNK-Eawag-EQ10012203.txt new file mode 100644 index 00000000000..c5c4411ddeb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012203.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10012203 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-210 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.589 min +MS$FOCUSED_ION: BASE_PEAK 144.9877 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.0128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4r-0900000000-3c83799f2ed6a2298838 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 87.0009 C2H3N2S+ 1 87.0011 -2.36 + 113.0458 C3H5N4O+ 1 113.0458 -0.19 + 114.9958 C3H3N2OS+ 1 114.9961 -2.54 + 125.0456 C4H5N4O+ 1 125.0458 -1.69 + 129.023 C3H5N4S+ 1 129.0229 0.7 + 130.0068 C3H4N3OS+ 1 130.007 -1.48 + 139.9914 C4H2N3OS+ 1 139.9913 0.56 + 142.9913 C4H3N2O2S+ 1 142.991 2.22 + 157.0178 C4H5N4OS+ 1 157.0179 -0.43 + 167.9859 C5H2N3O2S+ 1 167.9862 -1.85 + 185.0127 C5H5N4O2S+ 1 185.0128 -0.28 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 87.0009 174436.3 15 + 113.0458 4357227.5 389 + 114.9958 90367 8 + 125.0456 287407.2 25 + 129.023 1064522 95 + 130.0068 171671.2 15 + 139.9914 184196.9 16 + 142.9913 109450.7 9 + 157.0178 11178007 999 + 167.9859 211371.5 18 + 185.0127 9885106 883 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012204.txt b/Eawag/MSBNK-Eawag-EQ10012204.txt new file mode 100644 index 00000000000..8329788d153 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012204.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10012204 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-210 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.589 min +MS$FOCUSED_ION: BASE_PEAK 144.9877 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.0128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08fr-0900000000-0c9024838db8e8d18909 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0292 CH3N2+ 1 43.0291 2.67 + 45.0447 CH5N2+ 1 45.0447 -0.02 + 59.9901 CH2NS+ 1 59.9902 -2.11 + 62.006 CH4NS+ 1 62.0059 2.22 + 69.0085 C2HN2O+ 1 69.0083 2.95 + 69.9746 C2NS+ 1 69.9746 -0.05 + 70.04 C2H4N3+ 1 70.04 0.38 + 71.9903 C2H2NS+ 1 71.9902 0.6 + 84.9857 C2HN2S+ 1 84.9855 2.17 + 86.0349 C2H4N3O+ 1 86.0349 0.2 + 87.0012 C2H3N2S+ 1 87.0011 0.53 + 102.0121 C2H4N3S+ 1 102.012 0.79 + 113.0457 C3H5N4O+ 1 113.0458 -0.39 + 114.9962 C3H3N2OS+ 1 114.9961 1.18 + 125.0458 C4H5N4O+ 1 125.0458 -0.04 + 125.9642 C4NO2S+ 1 125.9644 -1.73 + 129.0229 C3H5N4S+ 1 129.0229 -0.72 + 130.0067 C3H4N3OS+ 1 130.007 -2.07 + 139.9912 C4H2N3OS+ 1 139.9913 -0.86 + 142.9913 C4H3N2O2S+ 1 142.991 2.01 + 157.0178 C4H5N4OS+ 1 157.0179 -0.43 + 167.9857 C5H2N3O2S+ 1 167.9862 -3.03 + 185.0127 C5H5N4O2S+ 1 185.0128 -0.61 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 43.0292 98570.3 12 + 45.0447 104072.6 13 + 59.9901 306875.6 39 + 62.006 104241.1 13 + 69.0085 59587.2 7 + 69.9746 64711.5 8 + 70.04 87578.8 11 + 71.9903 105646.3 13 + 84.9857 93424.6 11 + 86.0349 178214.2 22 + 87.0012 416989.1 53 + 102.0121 106256.5 13 + 113.0457 7825933 999 + 114.9962 195292.3 24 + 125.0458 300427.8 38 + 125.9642 372008 47 + 129.0229 2041606.4 260 + 130.0067 323980.4 41 + 139.9912 458606 58 + 142.9913 200833.6 25 + 157.0178 6008212 766 + 167.9857 202053.8 25 + 185.0127 2012938.4 256 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012205.txt b/Eawag/MSBNK-Eawag-EQ10012205.txt new file mode 100644 index 00000000000..8bf0b92cea5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012205.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10012205 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-210 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.589 min +MS$FOCUSED_ION: BASE_PEAK 144.9877 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.0128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-2900000000-10234bb1ae3581dfe59f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0291 CH3N2+ 1 43.0291 0.37 + 44.9793 CHS+ 1 44.9793 -0.77 + 45.0447 CH5N2+ 1 45.0447 -1.38 + 55.0289 C2H3N2+ 1 55.0291 -2.85 + 59.9902 CH2NS+ 1 59.9902 -0.2 + 62.0058 CH4NS+ 1 62.0059 -1.35 + 69.0083 C2HN2O+ 1 69.0083 -0.14 + 69.9746 C2NS+ 1 69.9746 -0.37 + 70.0399 C2H4N3+ 1 70.04 -0.38 + 71.9902 C2H2NS+ 1 71.9902 -0.46 + 84.9856 C2HN2S+ 1 84.9855 0.91 + 86.0349 C2H4N3O+ 1 86.0349 0.38 + 87.0011 C2H3N2S+ 1 87.0011 0.01 + 102.012 C2H4N3S+ 1 102.012 -0.93 + 113.0458 C3H5N4O+ 1 113.0458 0.02 + 114.9959 C3H3N2OS+ 1 114.9961 -1.68 + 125.0457 C4H5N4O+ 1 125.0458 -0.65 + 125.9642 C4NO2S+ 1 125.9644 -2.03 + 129.0229 C3H5N4S+ 1 129.0229 -0.37 + 130.0069 C3H4N3OS+ 1 130.007 -0.19 + 139.9912 C4H2N3OS+ 1 139.9913 -0.42 + 142.9909 C4H3N2O2S+ 1 142.991 -0.34 + 157.0179 C4H5N4OS+ 1 157.0179 0.16 + 167.9866 C5H2N3O2S+ 1 167.9862 2.24 + 185.0132 C5H5N4O2S+ 1 185.0128 2.44 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 43.0291 370378.8 48 + 44.9793 113107.3 14 + 45.0447 305155.9 39 + 55.0289 99927.7 13 + 59.9902 868434.1 113 + 62.0058 230741.8 30 + 69.0083 212758.9 27 + 69.9746 473040 61 + 70.0399 170712.2 22 + 71.9902 275317.4 35 + 84.9856 326383.1 42 + 86.0349 263021.1 34 + 87.0011 655106.7 85 + 102.012 354076.2 46 + 113.0458 7652688 999 + 114.9959 180416.8 23 + 125.0457 127587.1 16 + 125.9642 579387.9 75 + 129.0229 1913037.5 249 + 130.0069 263508.8 34 + 139.9912 316257.6 41 + 142.9909 224694.7 29 + 157.0179 1861106.5 242 + 167.9866 147807 19 + 185.0132 302411.4 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012206.txt b/Eawag/MSBNK-Eawag-EQ10012206.txt new file mode 100644 index 00000000000..2e4fa3c9bcd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012206.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10012206 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-210 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.589 min +MS$FOCUSED_ION: BASE_PEAK 144.9877 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.0128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-7900000000-723967c323871ac7cd13 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.029 CH3N2+ 1 43.0291 -0.79 + 44.9793 CHS+ 1 44.9793 -0.26 + 45.0447 CH5N2+ 1 45.0447 -1.55 + 55.0291 C2H3N2+ 1 55.0291 -0.42 + 59.9902 CH2NS+ 1 59.9902 -0.45 + 62.0059 CH4NS+ 1 62.0059 0.68 + 69.0083 C2HN2O+ 1 69.0083 -0.7 + 69.9746 C2NS+ 1 69.9746 -0.37 + 70.04 C2H4N3+ 1 70.04 1.03 + 71.0239 C2H3N2O+ 1 71.024 -0.88 + 71.9902 C2H2NS+ 1 71.9902 -1.31 + 82.04 C3H4N3+ 1 82.04 0.49 + 84.9855 C2HN2S+ 1 84.9855 -0.08 + 86.0349 C2H4N3O+ 1 86.0349 -0.15 + 87.0011 C2H3N2S+ 1 87.0011 -0.96 + 97.9694 C3NOS+ 1 97.9695 -1.16 + 102.0121 C2H4N3S+ 1 102.012 0.87 + 111.9963 C3H2N3S+ 1 111.9964 -0.72 + 113.0458 C3H5N4O+ 1 113.0458 -0.32 + 114.9956 C3H3N2OS+ 1 114.9961 -3.6 + 124.0375 C4H4N4O+ 1 124.038 -3.87 + 125.0458 C4H5N4O+ 1 125.0458 0.14 + 125.9645 C4NO2S+ 1 125.9644 0.51 + 129.023 C3H5N4S+ 1 129.0229 0.23 + 130.0068 C3H4N3OS+ 1 130.007 -0.9 + 139.9917 C4H2N3OS+ 1 139.9913 3.06 + 157.0175 C4H5N4OS+ 1 157.0179 -1.98 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 43.029 901991.8 157 + 44.9793 276663.7 48 + 45.0447 448101.2 78 + 55.0291 157462.4 27 + 59.9902 1470609 257 + 62.0059 383084.5 67 + 69.0083 470178.1 82 + 69.9746 1528859.2 267 + 70.04 227180.2 39 + 71.0239 136489.4 23 + 71.9902 534817.7 93 + 82.04 116686.7 20 + 84.9855 503005.9 88 + 86.0349 258331.5 45 + 87.0011 657845.1 115 + 97.9694 114624.3 20 + 102.0121 527850.8 92 + 111.9963 74656.8 13 + 113.0458 5709233 999 + 114.9956 84861 14 + 124.0375 119125.4 20 + 125.0458 70088.6 12 + 125.9645 610537.1 106 + 129.023 1362356.9 238 + 130.0068 135552.9 23 + 139.9917 284293.8 49 + 157.0175 445337.8 77 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012207.txt b/Eawag/MSBNK-Eawag-EQ10012207.txt new file mode 100644 index 00000000000..7a42d692e52 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012207.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10012207 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-210 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.589 min +MS$FOCUSED_ION: BASE_PEAK 144.9877 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.0128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9100000000-0acc64e406c4a53dddad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.029 CH3N2+ 1 43.0291 -1.41 + 44.9793 CHS+ 1 44.9793 -1.11 + 45.0446 CH5N2+ 1 45.0447 -1.8 + 55.029 C2H3N2+ 1 55.0291 -0.49 + 59.9902 CH2NS+ 1 59.9902 -0.14 + 62.0058 CH4NS+ 1 62.0059 -1.04 + 69.0083 C2HN2O+ 1 69.0083 -0.37 + 69.9746 C2NS+ 1 69.9746 -0.37 + 70.04 C2H4N3+ 1 70.04 0.82 + 71.9902 C2H2NS+ 1 71.9902 -0.35 + 82.0399 C3H4N3+ 1 82.04 -0.34 + 84.9853 C2HN2S+ 1 84.9855 -1.96 + 86.0349 C2H4N3O+ 1 86.0349 0.56 + 87.001 C2H3N2S+ 1 87.0011 -1.31 + 97.9692 C3NOS+ 1 97.9695 -2.72 + 102.012 C2H4N3S+ 1 102.012 -0.03 + 113.0457 C3H5N4O+ 1 113.0458 -0.52 + 125.9646 C4NO2S+ 1 125.9644 1.66 + 129.023 C3H5N4S+ 1 129.0229 0.11 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 43.029 1770759.2 588 + 44.9793 333443.9 110 + 45.0446 297692.6 98 + 55.029 210178.2 69 + 59.9902 1782259.4 592 + 62.0058 271843 90 + 69.0083 852499.7 283 + 69.9746 3004847 999 + 70.04 157636.9 52 + 71.9902 596528.1 198 + 82.0399 111332 37 + 84.9853 983450.8 326 + 86.0349 160987.4 53 + 87.001 422323.2 140 + 97.9692 52190.1 17 + 102.012 300753 99 + 113.0457 1421753.4 472 + 125.9646 130437.2 43 + 129.023 275814.6 91 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012208.txt b/Eawag/MSBNK-Eawag-EQ10012208.txt new file mode 100644 index 00000000000..8caa8398e4a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012208.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10012208 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-210 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.589 min +MS$FOCUSED_ION: BASE_PEAK 144.9877 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.0128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9000000000-c37ee7758e8329372f77 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0291 CH3N2+ 1 43.0291 -0.52 + 44.9793 CHS+ 1 44.9793 -0.52 + 45.0447 CH5N2+ 1 45.0447 0.14 + 55.0292 C2H3N2+ 1 55.0291 2 + 59.9903 CH2NS+ 1 59.9902 0.18 + 62.006 CH4NS+ 1 62.0059 1.48 + 69.0084 C2HN2O+ 1 69.0083 1.07 + 69.9746 C2NS+ 1 69.9746 0.06 + 71.9902 C2H2NS+ 1 71.9902 -0.57 + 84.9856 C2HN2S+ 1 84.9855 0.73 + 87.0011 C2H3N2S+ 1 87.0011 -0.26 + 102.0125 C2H4N3S+ 1 102.012 4.68 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 43.0291 2110085 546 + 44.9793 439342.8 113 + 45.0447 152550.5 39 + 55.0292 145964.2 37 + 59.9903 1522209.6 394 + 62.006 177100.7 45 + 69.0084 951062.7 246 + 69.9746 3854021.5 999 + 71.9902 322031 83 + 84.9856 1061908.5 275 + 87.0011 155040.3 40 + 102.0125 84407.8 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012209.txt b/Eawag/MSBNK-Eawag-EQ10012209.txt new file mode 100644 index 00000000000..20b0ec1c189 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012209.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10012209 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-210 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.589 min +MS$FOCUSED_ION: BASE_PEAK 144.9877 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.0128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9000000000-bdb782e0c5f3a47436fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0291 CH3N2+ 1 43.0291 -0.25 + 44.9793 CHS+ 1 44.9793 -0.18 + 45.0447 CH5N2+ 1 45.0447 0.48 + 55.0292 C2H3N2+ 1 55.0291 1.86 + 59.9903 CH2NS+ 1 59.9902 0.37 + 62.006 CH4NS+ 1 62.0059 1.42 + 69.0084 C2HN2O+ 1 69.0083 0.19 + 69.9746 C2NS+ 1 69.9746 0.17 + 71.9903 C2H2NS+ 1 71.9902 0.28 + 84.9855 C2HN2S+ 1 84.9855 -0.08 + 87.0012 C2H3N2S+ 1 87.0011 0.09 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 43.0291 1784332.2 508 + 44.9793 471593.5 134 + 45.0447 99220.9 28 + 55.0292 102038.8 29 + 59.9903 1324442.1 377 + 62.006 111140.4 31 + 69.0084 756712.6 215 + 69.9746 3502520.8 999 + 71.9903 174676.1 49 + 84.9855 835390.6 238 + 87.0012 89767.3 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012251.txt b/Eawag/MSBNK-Eawag-EQ10012251.txt new file mode 100644 index 00000000000..5ce89874aeb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012251.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10012251 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.600 min +MS$FOCUSED_ION: BASE_PEAK 182.9982 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.9982 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-2e6bb23b9c87ef05b03f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.0084 C4H3N4S- 1 139.0084 0.26 + 140.9763 C4HN2O2S- 1 140.9764 -1.15 + 149.0106 C5HN4O2- 1 149.0105 0.64 + 165.9714 C5N3O2S- 1 165.9717 -1.77 + 182.9982 C5H3N4O2S- 1 182.9982 0.03 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 139.0084 190506.3 4 + 140.9763 188293.8 4 + 149.0106 246593.3 5 + 165.9714 244847.9 5 + 182.9982 44440304 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012252.txt b/Eawag/MSBNK-Eawag-EQ10012252.txt new file mode 100644 index 00000000000..44be8f0eb40 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012252.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10012252 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.600 min +MS$FOCUSED_ION: BASE_PEAK 182.9982 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.9982 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-49109f22242aa020707e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 0.58 + 80.0255 C3H2N3- 1 80.0254 0.59 + 81.0094 C3HN2O- 1 81.0094 0.13 + 96.9865 C3HN2S- 1 96.9866 -1.02 + 97.9709 C3NOS- 1 97.9706 2.87 + 106.0048 C4N3O- 1 106.0047 0.78 + 111.9973 C3H2N3S- 1 111.9975 -1.53 + 114.9974 C3H3N2OS- 1 114.9972 2.4 + 121.9822 C4N3S- 1 121.9818 3.17 + 123.031 C4H3N4O- 1 123.0312 -1.53 + 124.0155 C4H2N3O2- 1 124.0152 1.74 + 139.0083 C4H3N4S- 1 139.0084 -0.4 + 139.9925 C4H2N3OS- 1 139.9924 0.31 + 140.9765 C4HN2O2S- 1 140.9764 0.36 + 149.0106 C5HN4O2- 1 149.0105 0.84 + 155.0034 C4H3N4OS- 1 155.0033 0.48 + 155.9869 C4H2N3O2S- 1 155.9873 -2.49 + 165.9716 C5N3O2S- 1 165.9717 -0.2 + 182.9982 C5H3N4O2S- 1 182.9982 0.11 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 57.9757 236228.8 8 + 80.0255 165094.3 5 + 81.0094 723391.2 25 + 96.9865 142892.6 4 + 97.9709 204342.9 7 + 106.0048 1145050.5 39 + 111.9973 361330.7 12 + 114.9974 374500.4 13 + 121.9822 88057.5 3 + 123.031 237520 8 + 124.0155 412748.5 14 + 139.0083 943612.8 32 + 139.9925 438562 15 + 140.9765 2145721 74 + 149.0106 1474766.5 51 + 155.0034 732195.1 25 + 155.9869 229814.4 7 + 165.9716 2200393.5 76 + 182.9982 28707396 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012253.txt b/Eawag/MSBNK-Eawag-EQ10012253.txt new file mode 100644 index 00000000000..bf4744c827e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012253.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ10012253 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.600 min +MS$FOCUSED_ION: BASE_PEAK 182.9982 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.9982 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-2900000000-bba17cf891064eb5b8c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9986 CNO- 1 41.9985 0.39 + 57.9756 CNS- 1 57.9757 -1.27 + 78.0098 C3N3- 1 78.0098 0.22 + 80.0254 C3H2N3- 1 80.0254 -0.37 + 81.0094 C3HN2O- 1 81.0094 -0.43 + 84.9867 C2HN2S- 1 84.9866 1.09 + 94.0047 C3N3O- 1 94.0047 0.48 + 96.0204 C3H2N3O- 1 96.0203 0.99 + 96.9862 C3HN2S- 1 96.9866 -3.7 + 97.9706 C3NOS- 1 97.9706 -0.01 + 106.0047 C4N3O- 1 106.0047 0.35 + 111.9976 C3H2N3S- 1 111.9975 1.06 + 112.9816 C3HN2OS- 1 112.9815 0.96 + 114.997 C3H3N2OS- 1 114.9972 -1.78 + 121.0157 C4HN4O- 1 121.0156 0.57 + 121.982 C4N3S- 1 121.9818 1.41 + 123.0316 C4H3N4O- 1 123.0312 3.12 + 124.0153 C4H2N3O2- 1 124.0152 0.26 + 139.0084 C4H3N4S- 1 139.0084 -0.07 + 139.9924 C4H2N3OS- 1 139.9924 0.1 + 140.9765 C4HN2O2S- 1 140.9764 0.36 + 149.0106 C5HN4O2- 1 149.0105 0.64 + 155.0031 C4H3N4OS- 1 155.0033 -1.49 + 155.9879 C4H2N3O2S- 1 155.9873 3.86 + 165.9717 C5N3O2S- 1 165.9717 0.26 + 182.9982 C5H3N4O2S- 1 182.9982 0.03 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 41.9986 122521.8 14 + 57.9756 461172.4 54 + 78.0098 168860.1 20 + 80.0254 318620.8 37 + 81.0094 2295864.2 273 + 84.9867 124111.4 14 + 94.0047 244009.7 29 + 96.0204 300605.4 35 + 96.9862 331250.1 39 + 97.9706 991147.9 118 + 106.0047 3245678.5 386 + 111.9976 632819.2 75 + 112.9816 207373.8 24 + 114.997 505622 60 + 121.0157 337582.2 40 + 121.982 146843.6 17 + 123.0316 276828.8 32 + 124.0153 789862.6 94 + 139.0084 902079.8 107 + 139.9924 553689.9 65 + 140.9765 2586610.8 308 + 149.0106 1508992.2 179 + 155.0031 944077.6 112 + 155.9879 199717.7 23 + 165.9717 2180722.8 259 + 182.9982 8387411.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012254.txt b/Eawag/MSBNK-Eawag-EQ10012254.txt new file mode 100644 index 00000000000..6de35159973 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012254.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Eawag-EQ10012254 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.600 min +MS$FOCUSED_ION: BASE_PEAK 182.9982 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.9982 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-053s-5900000000-44bc2e204398598a5d84 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9986 CNO- 1 41.9985 1.66 + 57.9757 CNS- 1 57.9757 -0.35 + 66.0098 C2N3- 1 66.0098 -0.14 + 69.0096 C2HN2O- 1 69.0094 1.77 + 69.9758 C2NS- 1 69.9757 1.19 + 71.9914 C2H2NS- 1 71.9913 0.97 + 78.0096 C3N3- 1 78.0098 -1.64 + 80.0254 C3H2N3- 1 80.0254 -0.37 + 81.0094 C3HN2O- 1 81.0094 -0.24 + 84.9866 C2HN2S- 1 84.9866 0.64 + 94.0048 C3N3O- 1 94.0047 0.89 + 96.0203 C3H2N3O- 1 96.0203 -0.36 + 96.9867 C3HN2S- 1 96.9866 0.79 + 97.9707 C3NOS- 1 97.9706 0.46 + 106.0047 C4N3O- 1 106.0047 0.42 + 111.9976 C3H2N3S- 1 111.9975 0.85 + 112.9818 C3HN2OS- 1 112.9815 2.25 + 114.997 C3H3N2OS- 1 114.9972 -1.31 + 121.0158 C4HN4O- 1 121.0156 1.58 + 121.9822 C4N3S- 1 121.9818 2.54 + 121.9994 C4N3O2- 1 121.9996 -1.69 + 123.0312 C4H3N4O- 1 123.0312 -0.6 + 124.0153 C4H2N3O2- 1 124.0152 0.69 + 139.0084 C4H3N4S- 1 139.0084 -0.29 + 139.9929 C4H2N3OS- 1 139.9924 3.58 + 140.9764 C4HN2O2S- 1 140.9764 0.14 + 149.0105 C5HN4O2- 1 149.0105 0.33 + 155.0034 C4H3N4OS- 1 155.0033 0.68 + 155.988 C4H2N3O2S- 1 155.9873 4.06 + 165.9716 C5N3O2S- 1 165.9717 -0.66 + 182.9982 C5H3N4O2S- 1 182.9982 -0.3 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 41.9986 237496.9 53 + 57.9757 482431.7 108 + 66.0098 134787 30 + 69.0096 157842.3 35 + 69.9758 237686 53 + 71.9914 80968.5 18 + 78.0096 401735.5 90 + 80.0254 289610.4 64 + 81.0094 2903399 651 + 84.9866 166545.1 37 + 94.0048 695125.1 155 + 96.0203 306367.7 68 + 96.9867 404774.3 90 + 97.9707 1930208.5 432 + 106.0047 4454756.5 999 + 111.9976 790748.8 177 + 112.9818 245397.6 55 + 114.997 270302.4 60 + 121.0158 627961.9 140 + 121.9822 219273.2 49 + 121.9994 86591.3 19 + 123.0312 128804 28 + 124.0153 546168.6 122 + 139.0084 264995.5 59 + 139.9929 327727.1 73 + 140.9764 1323967.8 296 + 149.0105 865035.2 193 + 155.0034 587535.3 131 + 155.988 99042.9 22 + 165.9716 871999.2 195 + 182.9982 1672675 375 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012255.txt b/Eawag/MSBNK-Eawag-EQ10012255.txt new file mode 100644 index 00000000000..3ed4b2bff73 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012255.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ10012255 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.600 min +MS$FOCUSED_ION: BASE_PEAK 182.9982 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.9982 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4j-9500000000-6275e7f47ebd07d3d539 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9986 CNO- 1 41.9985 0.76 + 57.9756 CNS- 1 57.9757 -1.27 + 66.0099 C2N3- 1 66.0098 2.29 + 69.0096 C2HN2O- 1 69.0094 1.66 + 69.9756 C2NS- 1 69.9757 -0.66 + 71.9915 C2H2NS- 1 71.9913 2.45 + 78.0097 C3N3- 1 78.0098 -0.56 + 80.0255 C3H2N3- 1 80.0254 1.45 + 81.0094 C3HN2O- 1 81.0094 -0.81 + 84.9868 C2HN2S- 1 84.9866 2.44 + 87.0025 C2H3N2S- 1 87.0022 2.9 + 94.0047 C3N3O- 1 94.0047 -0.33 + 96.0206 C3H2N3O- 1 96.0203 2.58 + 96.9866 C3HN2S- 1 96.9866 0.16 + 97.9706 C3NOS- 1 97.9706 -0.16 + 106.0047 C4N3O- 1 106.0047 0.13 + 111.9975 C3H2N3S- 1 111.9975 -0.24 + 112.9818 C3HN2OS- 1 112.9815 2.18 + 114.9977 C3H3N2OS- 1 114.9972 4.39 + 121.0158 C4HN4O- 1 121.0156 1.71 + 121.9819 C4N3S- 1 121.9818 0.29 + 124.0154 C4H2N3O2- 1 124.0152 1.18 + 139.9931 C4H2N3OS- 1 139.9924 4.67 + 140.9766 C4HN2O2S- 1 140.9764 1.44 + 149.0109 C5HN4O2- 1 149.0105 2.69 + 155.0038 C4H3N4OS- 1 155.0033 3.14 + 165.9717 C5N3O2S- 1 165.9717 0.44 + 182.9987 C5H3N4O2S- 1 182.9982 2.53 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 41.9986 377079.4 142 + 57.9756 583428.1 221 + 66.0099 218728 82 + 69.0096 96809 36 + 69.9756 757576.4 287 + 71.9915 171350.2 64 + 78.0097 711485.1 269 + 80.0255 176754.1 67 + 81.0094 1467419.2 556 + 84.9868 193674.4 73 + 87.0025 70556.5 26 + 94.0047 1014387.1 384 + 96.0206 243694.9 92 + 96.9866 474809.2 180 + 97.9706 2337793 886 + 106.0047 2634934 999 + 111.9975 507982.1 192 + 112.9818 211899 80 + 114.9977 111887.6 42 + 121.0158 479971.1 181 + 121.9819 154721.4 58 + 124.0154 173911.8 65 + 139.9931 75906.7 28 + 140.9766 331550.8 125 + 149.0109 190763.7 72 + 155.0038 170275.1 64 + 165.9717 203670.7 77 + 182.9987 166924.4 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012256.txt b/Eawag/MSBNK-Eawag-EQ10012256.txt new file mode 100644 index 00000000000..9e782986e44 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012256.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10012256 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.600 min +MS$FOCUSED_ION: BASE_PEAK 182.9982 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.9982 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05mn-9200000000-f19bda2fb8af9b3e8e8f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9986 CNO- 1 41.9985 0.85 + 57.9756 CNS- 1 57.9757 -0.94 + 66.0099 C2N3- 1 66.0098 1.71 + 69.9757 C2NS- 1 69.9757 -0.55 + 71.9915 C2H2NS- 1 71.9913 2.03 + 78.0098 C3N3- 1 78.0098 0.8 + 80.0255 C3H2N3- 1 80.0254 0.97 + 81.0094 C3HN2O- 1 81.0094 -1 + 84.9867 C2HN2S- 1 84.9866 1.18 + 87.0022 C2H3N2S- 1 87.0022 -0.96 + 94.0047 C3N3O- 1 94.0047 -0.09 + 96.0204 C3H2N3O- 1 96.0203 0.59 + 96.9866 C3HN2S- 1 96.9866 0.47 + 97.9706 C3NOS- 1 97.9706 -0.55 + 106.0047 C4N3O- 1 106.0047 0.27 + 111.9976 C3H2N3S- 1 111.9975 1.26 + 112.9818 C3HN2OS- 1 112.9815 2.18 + 121.0157 C4HN4O- 1 121.0156 0.89 + 121.9822 C4N3S- 1 121.9818 3.17 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 41.9986 336997.2 162 + 57.9756 648120.9 312 + 66.0099 254612 122 + 69.9757 1283545.4 618 + 71.9915 160463.2 77 + 78.0098 523871.5 252 + 80.0255 120442.1 58 + 81.0094 634915.2 305 + 84.9867 163210.1 78 + 87.0022 74883.5 36 + 94.0047 873900.1 420 + 96.0204 158234.4 76 + 96.9866 168986.7 81 + 97.9706 2074361.6 999 + 106.0047 1142433 550 + 111.9976 213898.6 103 + 112.9818 121698.9 58 + 121.0157 138519.5 66 + 121.9822 68055.5 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012257.txt b/Eawag/MSBNK-Eawag-EQ10012257.txt new file mode 100644 index 00000000000..97f49ab5cf1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012257.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10012257 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.600 min +MS$FOCUSED_ION: BASE_PEAK 182.9982 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.9982 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-c3ec654fb4e803ecd94f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 -0.06 + 57.9757 CNS- 1 57.9757 -0.48 + 65.0147 C3HN2- 1 65.0145 2.47 + 66.0099 C2N3- 1 66.0098 2.64 + 69.9756 C2NS- 1 69.9757 -0.99 + 70.9836 C2HNS- 1 70.9835 0.81 + 71.9913 C2H2NS- 1 71.9913 -0.09 + 78.0098 C3N3- 1 78.0098 0.51 + 81.0094 C3HN2O- 1 81.0094 0.13 + 84.9868 C2HN2S- 1 84.9866 2.53 + 94.0045 C3N3O- 1 94.0047 -1.95 + 97.9706 C3NOS- 1 97.9706 0.22 + 106.005 C4N3O- 1 106.0047 2.51 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 41.9985 281577.1 153 + 57.9757 717280.2 390 + 65.0147 88702 48 + 66.0099 248679.9 135 + 69.9756 1836485.4 999 + 70.9836 131582 71 + 71.9913 134797.6 73 + 78.0098 148140.5 80 + 81.0094 88824.6 48 + 84.9868 89861.7 48 + 94.0045 316464.2 172 + 97.9706 975959.1 530 + 106.005 133207 72 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012258.txt b/Eawag/MSBNK-Eawag-EQ10012258.txt new file mode 100644 index 00000000000..c0e2066e7dc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012258.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10012258 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.600 min +MS$FOCUSED_ION: BASE_PEAK 182.9982 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.9982 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-0019626b40836abf8ef0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9985 CNO- 1 41.9985 -0.79 + 57.9756 CNS- 1 57.9757 -1.27 + 66.01 C2N3- 1 66.0098 3.1 + 69.9756 C2NS- 1 69.9757 -1.1 + 70.9835 C2HNS- 1 70.9835 -0.05 + 97.9708 C3NOS- 1 97.9706 2.17 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 41.9985 393625.4 296 + 57.9756 697878.9 526 + 66.01 239110 180 + 69.9756 1324636.6 999 + 70.9835 203042.4 153 + 97.9708 228708.1 172 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012259.txt b/Eawag/MSBNK-Eawag-EQ10012259.txt new file mode 100644 index 00000000000..a9ae994105f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012259.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10012259 +RECORD_TITLE: AXSP0056BS; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100122 +CH$NAME: AXSP0056BS +CH$NAME: 5-amino-1,6-dihydro-[1,3]thiazolo[5,4-d]pyrimidine-2,7-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H4N4O2S +CH$EXACT_MASS: 184.005496368 +CH$SMILES: NC1=NC2=C(NC(=O)S2)C(O)=N1 +CH$IUPAC: InChI=1S/C5H4N4O2S/c6-4-8-2(10)1-3(9-4)12-5(11)7-1/h(H,7,11)(H3,6,8,9,10) +CH$LINK: PUBCHEM CID:155289303 +CH$LINK: INCHIKEY MKNGOFQNSJBJPM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-208 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.600 min +MS$FOCUSED_ION: BASE_PEAK 182.9982 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.9982 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-066r-9000000000-6146dff809ac68d6b7e0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.9986 CNO- 1 41.9985 0.66 + 57.9756 CNS- 1 57.9757 -1.73 + 66.0099 C2N3- 1 66.0098 1.25 + 69.9757 C2NS- 1 69.9757 -0.22 + 70.9837 C2HNS- 1 70.9835 2.42 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 41.9986 211718 330 + 57.9756 640415.9 999 + 66.0099 110932.2 173 + 69.9757 550593.2 858 + 70.9837 150509 234 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012401.txt b/Eawag/MSBNK-Eawag-EQ10012401.txt new file mode 100644 index 00000000000..c08cca9c0ba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012401.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10012401 +RECORD_TITLE: BI-1124; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100124 +CH$NAME: BI-1124 +CH$NAME: (S)-N-[1-[(4-Cyano-1-propyl-4-piperidyl)amino]-4,4-dimethyl-1-oxo-2-pentyl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCCN1CCC(CC1)(NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-8-25-9-6-21(16-22,7-10-25)24-18(27)17(15-20(2,3)4)23-19(28)26-11-13-29-14-12-26/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:168310315 +CH$LINK: INCHIKEY MLJLTOGPAKLYJE-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.298 min +MS$FOCUSED_ION: BASE_PEAK 408.2965 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000900000-e4d45b7354b7437b8ffd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 213.1602 C11H21N2O2+ 1 213.1598 2.17 + 241.1545 C12H21N2O3+ 2 241.1547 -0.7 + 321.2286 C17H29N4O2+ 2 321.2285 0.21 + 408.297 C21H38N5O3+ 1 408.2969 0.11 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 213.1602 23007798 19 + 241.1545 69497176 58 + 321.2286 13614278 11 + 408.297 1184383488 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012402.txt b/Eawag/MSBNK-Eawag-EQ10012402.txt new file mode 100644 index 00000000000..588a4634e3e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012402.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10012402 +RECORD_TITLE: BI-1124; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100124 +CH$NAME: BI-1124 +CH$NAME: (S)-N-[1-[(4-Cyano-1-propyl-4-piperidyl)amino]-4,4-dimethyl-1-oxo-2-pentyl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCCN1CCC(CC1)(NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-8-25-9-6-21(16-22,7-10-25)24-18(27)17(15-20(2,3)4)23-19(28)26-11-13-29-14-12-26/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:168310315 +CH$LINK: INCHIKEY MLJLTOGPAKLYJE-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.298 min +MS$FOCUSED_ION: BASE_PEAK 408.2965 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0190100000-4817eb982c4c40826ea6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0753 C4H10NO+ 1 88.0757 -4.03 + 100.1117 C6H14N+ 1 100.1121 -3.62 + 114.0549 C5H8NO2+ 1 114.055 -0.51 + 141.1386 C8H17N2+ 1 141.1386 -0.05 + 151.1223 C9H15N2+ 1 151.123 -4.46 + 157.0971 C7H13N2O2+ 1 157.0972 -0.21 + 168.1492 C9H18N3+ 1 168.1495 -1.85 + 213.1597 C11H21N2O2+ 1 213.1598 -0.27 + 241.1547 C12H21N2O3+ 1 241.1547 0 + 321.2286 C17H29N4O2+ 2 321.2285 0.4 + 408.2971 C21H38N5O3+ 1 408.2969 0.41 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 88.0753 7577740 10 + 100.1117 7627358.5 10 + 114.0549 58499168 81 + 141.1386 16961504 23 + 151.1223 10028413 13 + 157.0971 103653984 144 + 168.1492 12709428 17 + 213.1597 715768768 999 + 241.1547 273694016 381 + 321.2286 108956296 152 + 408.2971 173267840 241 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012403.txt b/Eawag/MSBNK-Eawag-EQ10012403.txt new file mode 100644 index 00000000000..a584057f9ea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012403.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10012403 +RECORD_TITLE: BI-1124; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100124 +CH$NAME: BI-1124 +CH$NAME: (S)-N-[1-[(4-Cyano-1-propyl-4-piperidyl)amino]-4,4-dimethyl-1-oxo-2-pentyl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCCN1CCC(CC1)(NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-8-25-9-6-21(16-22,7-10-25)24-18(27)17(15-20(2,3)4)23-19(28)26-11-13-29-14-12-26/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:168310315 +CH$LINK: INCHIKEY MLJLTOGPAKLYJE-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.298 min +MS$FOCUSED_ION: BASE_PEAK 408.2965 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0930000000-697f4e52cbb2878993d2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.78 + 70.0288 C3H4NO+ 1 70.0287 0.86 + 70.0653 C4H8N+ 1 70.0651 2.26 + 72.0807 C4H10N+ 1 72.0808 -0.76 + 88.0757 C4H10NO+ 1 88.0757 -0.31 + 100.1122 C6H14N+ 1 100.1121 0.88 + 114.0549 C5H8NO2+ 1 114.055 -0.17 + 141.1388 C8H17N2+ 1 141.1386 1.14 + 151.1232 C9H15N2+ 1 151.123 1.2 + 157.0972 C7H13N2O2+ 1 157.0972 -0.01 + 213.1597 C11H21N2O2+ 1 213.1598 -0.05 + 223.1436 C12H19N2O2+ 2 223.1441 -2.13 + 241.1542 C12H21N2O3+ 2 241.1547 -1.84 + 294.2179 C18H30O3+ 2 294.2189 -3.56 + 321.2287 C17H29N4O2+ 2 321.2285 0.59 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 57.0698 4222498.5 7 + 70.0288 31865982 53 + 70.0653 3359862.5 5 + 72.0807 7615947 12 + 88.0757 22557940 38 + 100.1122 7436047 12 + 114.0549 592192768 999 + 141.1388 12259001 20 + 151.1232 42766804 72 + 157.0972 300437536 506 + 213.1597 330682336 557 + 223.1436 3476594.8 5 + 241.1542 11018535 18 + 294.2179 25743382 43 + 321.2287 43209812 72 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012404.txt b/Eawag/MSBNK-Eawag-EQ10012404.txt new file mode 100644 index 00000000000..42300c3eb55 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012404.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ10012404 +RECORD_TITLE: BI-1124; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100124 +CH$NAME: BI-1124 +CH$NAME: (S)-N-[1-[(4-Cyano-1-propyl-4-piperidyl)amino]-4,4-dimethyl-1-oxo-2-pentyl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCCN1CCC(CC1)(NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-8-25-9-6-21(16-22,7-10-25)24-18(27)17(15-20(2,3)4)23-19(28)26-11-13-29-14-12-26/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:168310315 +CH$LINK: INCHIKEY MLJLTOGPAKLYJE-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.298 min +MS$FOCUSED_ION: BASE_PEAK 408.2965 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-2900000000-35fe1c2da6ff29f64aa8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.04 + 70.0287 C3H4NO+ 1 70.0287 -0.45 + 70.065 C4H8N+ 1 70.0651 -1.12 + 72.0808 C4H10N+ 1 72.0808 0.4 + 88.0756 C4H10NO+ 1 88.0757 -0.65 + 100.1122 C6H14N+ 1 100.1121 1.41 + 109.0757 C6H9N2+ 1 109.076 -3.04 + 114.0549 C5H8NO2+ 1 114.055 -0.3 + 123.0918 C7H11N2+ 1 123.0917 1.18 + 124.1117 C8H14N+ 1 124.1121 -3.02 + 141.1385 C8H17N2+ 1 141.1386 -0.7 + 151.1229 C9H15N2+ 1 151.123 -0.72 + 157.0971 C7H13N2O2+ 1 157.0972 -0.21 + 213.1598 C11H21N2O2+ 1 213.1598 0.45 + 223.1451 C12H19N2O2+ 1 223.1441 4.43 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 57.0699 9597637 10 + 70.0287 172935584 190 + 70.065 8986632 9 + 72.0808 21635400 23 + 88.0756 27019104 29 + 100.1122 2982698.2 3 + 109.0757 12555287 13 + 114.0549 907985920 999 + 123.0918 4892881.5 5 + 124.1117 6151158.5 6 + 141.1385 4816426.5 5 + 151.1229 35760052 39 + 157.0971 86019344 94 + 213.1598 33157376 36 + 223.1451 8589161 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012405.txt b/Eawag/MSBNK-Eawag-EQ10012405.txt new file mode 100644 index 00000000000..eacafd4f065 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012405.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10012405 +RECORD_TITLE: BI-1124; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100124 +CH$NAME: BI-1124 +CH$NAME: (S)-N-[1-[(4-Cyano-1-propyl-4-piperidyl)amino]-4,4-dimethyl-1-oxo-2-pentyl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCCN1CCC(CC1)(NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-8-25-9-6-21(16-22,7-10-25)24-18(27)17(15-20(2,3)4)23-19(28)26-11-13-29-14-12-26/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:168310315 +CH$LINK: INCHIKEY MLJLTOGPAKLYJE-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.298 min +MS$FOCUSED_ION: BASE_PEAK 408.2965 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03k9-5900000000-b9f5dcd3671bf5503375 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.65 + 70.0287 C3H4NO+ 1 70.0287 -0.34 + 72.0444 C3H6NO+ 1 72.0444 -0.01 + 72.0808 C4H10N+ 1 72.0808 -0.12 + 88.0756 C4H10NO+ 1 88.0757 -1 + 109.0761 C6H9N2+ 1 109.076 0.53 + 114.0549 C5H8NO2+ 1 114.055 -0.44 + 123.0917 C7H11N2+ 1 123.0917 0.01 + 124.1121 C8H14N+ 1 124.1121 -0.07 + 151.1231 C9H15N2+ 1 151.123 1.1 + 157.0973 C7H13N2O2+ 1 157.0972 0.76 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 57.0698 10543021 16 + 70.0287 399386560 624 + 72.0444 3850453.5 6 + 72.0808 18569358 29 + 88.0756 23649978 36 + 109.0761 21607624 33 + 114.0549 639155520 999 + 123.0917 7558933.5 11 + 124.1121 5730083.5 8 + 151.1231 16297224 25 + 157.0973 11085001 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012406.txt b/Eawag/MSBNK-Eawag-EQ10012406.txt new file mode 100644 index 00000000000..9db67ea5ea8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012406.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10012406 +RECORD_TITLE: BI-1124; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100124 +CH$NAME: BI-1124 +CH$NAME: (S)-N-[1-[(4-Cyano-1-propyl-4-piperidyl)amino]-4,4-dimethyl-1-oxo-2-pentyl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCCN1CCC(CC1)(NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-8-25-9-6-21(16-22,7-10-25)24-18(27)17(15-20(2,3)4)23-19(28)26-11-13-29-14-12-26/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:168310315 +CH$LINK: INCHIKEY MLJLTOGPAKLYJE-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.298 min +MS$FOCUSED_ION: BASE_PEAK 408.2965 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0229-9400000000-b327204baee06dd33222 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.69 + 57.0698 C4H9+ 1 57.0699 -0.78 + 70.0287 C3H4NO+ 1 70.0287 -0.34 + 72.0443 C3H6NO+ 1 72.0444 -0.96 + 72.0806 C4H10N+ 1 72.0808 -2.03 + 80.0495 C5H6N+ 1 80.0495 0.16 + 88.0759 C4H10NO+ 1 88.0757 1.86 + 109.0761 C6H9N2+ 1 109.076 0.81 + 114.0549 C5H8NO2+ 1 114.055 -0.24 + 151.1228 C9H15N2+ 1 151.123 -1.33 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 53.0386 2532435.2 4 + 57.0698 12777374 22 + 70.0287 569040448 999 + 72.0443 5874517 10 + 72.0806 11444821 20 + 80.0495 2625059.2 4 + 88.0759 15506292 27 + 109.0761 13886389 24 + 114.0549 322769120 566 + 151.1228 3793782.8 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012407.txt b/Eawag/MSBNK-Eawag-EQ10012407.txt new file mode 100644 index 00000000000..c3502e4be00 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012407.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10012407 +RECORD_TITLE: BI-1124; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100124 +CH$NAME: BI-1124 +CH$NAME: (S)-N-[1-[(4-Cyano-1-propyl-4-piperidyl)amino]-4,4-dimethyl-1-oxo-2-pentyl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCCN1CCC(CC1)(NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-8-25-9-6-21(16-22,7-10-25)24-18(27)17(15-20(2,3)4)23-19(28)26-11-13-29-14-12-26/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:168310315 +CH$LINK: INCHIKEY MLJLTOGPAKLYJE-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.298 min +MS$FOCUSED_ION: BASE_PEAK 408.2965 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-891e5aa8b142dcc868c8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.18 + 57.0699 C4H9+ 1 57.0699 -0.31 + 70.0287 C3H4NO+ 1 70.0287 -0.23 + 72.0805 C4H10N+ 1 72.0808 -3.3 + 80.0494 C5H6N+ 1 80.0495 -0.6 + 88.0755 C4H10NO+ 1 88.0757 -2.12 + 114.055 C5H8NO2+ 1 114.055 0.03 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 53.0386 6382821 17 + 57.0699 5852120.5 15 + 70.0287 366641536 999 + 72.0805 2707981.2 7 + 80.0494 4713562 12 + 88.0755 4869082 13 + 114.055 27126052 73 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012408.txt b/Eawag/MSBNK-Eawag-EQ10012408.txt new file mode 100644 index 00000000000..9c2bbdbfc47 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012408.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10012408 +RECORD_TITLE: BI-1124; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100124 +CH$NAME: BI-1124 +CH$NAME: (S)-N-[1-[(4-Cyano-1-propyl-4-piperidyl)amino]-4,4-dimethyl-1-oxo-2-pentyl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCCN1CCC(CC1)(NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-8-25-9-6-21(16-22,7-10-25)24-18(27)17(15-20(2,3)4)23-19(28)26-11-13-29-14-12-26/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:168310315 +CH$LINK: INCHIKEY MLJLTOGPAKLYJE-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.298 min +MS$FOCUSED_ION: BASE_PEAK 408.2965 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-3f9ad11fce6d9841b0c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0384 C4H5+ 1 53.0386 -2.91 + 57.0699 C4H9+ 1 57.0699 -0.11 + 70.0287 C3H4NO+ 1 70.0287 -0.45 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 53.0384 10309937 72 + 57.0699 2226922.5 15 + 70.0287 141807120 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012409.txt b/Eawag/MSBNK-Eawag-EQ10012409.txt new file mode 100644 index 00000000000..dd11a6c4bf1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012409.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10012409 +RECORD_TITLE: BI-1124; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100124 +CH$NAME: BI-1124 +CH$NAME: (S)-N-[1-[(4-Cyano-1-propyl-4-piperidyl)amino]-4,4-dimethyl-1-oxo-2-pentyl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCCN1CCC(CC1)(NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-8-25-9-6-21(16-22,7-10-25)24-18(27)17(15-20(2,3)4)23-19(28)26-11-13-29-14-12-26/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:168310315 +CH$LINK: INCHIKEY MLJLTOGPAKLYJE-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.298 min +MS$FOCUSED_ION: BASE_PEAK 408.2965 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-2ee0634778859f26ce16 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.62 + 70.0287 C3H4NO+ 1 70.0287 -1.1 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 53.0387 7234569 172 + 70.0287 41955420 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012451.txt b/Eawag/MSBNK-Eawag-EQ10012451.txt new file mode 100644 index 00000000000..98c841e543b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012451.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10012451 +RECORD_TITLE: BI-1124; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100124 +CH$NAME: BI-1124 +CH$NAME: (S)-N-[1-[(4-Cyano-1-propyl-4-piperidyl)amino]-4,4-dimethyl-1-oxo-2-pentyl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCCN1CCC(CC1)(NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-8-25-9-6-21(16-22,7-10-25)24-18(27)17(15-20(2,3)4)23-19(28)26-11-13-29-14-12-26/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:168310315 +CH$LINK: INCHIKEY MLJLTOGPAKLYJE-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.309 min +MS$FOCUSED_ION: BASE_PEAK 452.2876 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2824 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0009000000-7683ba8d1e9586e0f4f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 292.203 C16H26N3O2- 2 292.2031 -0.34 + 379.2713 C20H35N4O3- 1 379.2715 -0.41 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 292.203 3039976.2 34 + 379.2713 89115048 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012452.txt b/Eawag/MSBNK-Eawag-EQ10012452.txt new file mode 100644 index 00000000000..e9083dd5ab1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012452.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10012452 +RECORD_TITLE: BI-1124; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100124 +CH$NAME: BI-1124 +CH$NAME: (S)-N-[1-[(4-Cyano-1-propyl-4-piperidyl)amino]-4,4-dimethyl-1-oxo-2-pentyl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCCN1CCC(CC1)(NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-8-25-9-6-21(16-22,7-10-25)24-18(27)17(15-20(2,3)4)23-19(28)26-11-13-29-14-12-26/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:168310315 +CH$LINK: INCHIKEY MLJLTOGPAKLYJE-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.309 min +MS$FOCUSED_ION: BASE_PEAK 452.2876 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2824 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0093000000-1352ccd2715f96518604 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 238.1931 C13H24N3O- 2 238.1925 2.7 + 292.203 C16H26N3O2- 2 292.2031 -0.14 + 379.2714 C20H35N4O3- 1 379.2715 -0.09 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 238.1931 377983.3 6 + 292.203 54927040 999 + 379.2714 22636060 411 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012453.txt b/Eawag/MSBNK-Eawag-EQ10012453.txt new file mode 100644 index 00000000000..f66889fd1ff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012453.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10012453 +RECORD_TITLE: BI-1124; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100124 +CH$NAME: BI-1124 +CH$NAME: (S)-N-[1-[(4-Cyano-1-propyl-4-piperidyl)amino]-4,4-dimethyl-1-oxo-2-pentyl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCCN1CCC(CC1)(NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-8-25-9-6-21(16-22,7-10-25)24-18(27)17(15-20(2,3)4)23-19(28)26-11-13-29-14-12-26/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:168310315 +CH$LINK: INCHIKEY MLJLTOGPAKLYJE-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.309 min +MS$FOCUSED_ION: BASE_PEAK 452.2876 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2824 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-7687d3c8ce7350a7054a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0506 C4H6N- 1 68.0506 1.12 + 86.0609 C4H8NO- 1 86.0611 -2.43 + 96.0818 C6H10N- 1 96.0819 -0.75 + 126.092 C7H12NO- 1 126.0924 -3.18 + 179.1186 C10H15N2O- 1 179.119 -2.06 + 221.1185 C13H17O3- 1 221.1183 0.88 + 238.1924 C13H24N3O- 1 238.1925 -0.51 + 249.1965 C13H23N5- 2 249.1959 2.45 + 292.203 C16H26N3O2- 2 292.2031 -0.14 + 379.271 C20H35N4O3- 1 379.2715 -1.14 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 68.0506 284333.2 8 + 86.0609 150950.3 4 + 96.0818 403571.2 12 + 126.092 168076.1 5 + 179.1186 542717.9 16 + 221.1185 1782239.9 53 + 238.1924 1780660.5 53 + 249.1965 349180.8 10 + 292.203 33404402 999 + 379.271 227733.8 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012454.txt b/Eawag/MSBNK-Eawag-EQ10012454.txt new file mode 100644 index 00000000000..8f25aa00318 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012454.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10012454 +RECORD_TITLE: BI-1124; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100124 +CH$NAME: BI-1124 +CH$NAME: (S)-N-[1-[(4-Cyano-1-propyl-4-piperidyl)amino]-4,4-dimethyl-1-oxo-2-pentyl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCCN1CCC(CC1)(NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-8-25-9-6-21(16-22,7-10-25)24-18(27)17(15-20(2,3)4)23-19(28)26-11-13-29-14-12-26/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:168310315 +CH$LINK: INCHIKEY MLJLTOGPAKLYJE-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.309 min +MS$FOCUSED_ION: BASE_PEAK 452.2876 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2824 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00mo-5590000000-00eea918c4de416dba03 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0505 C4H6N- 1 68.0506 -0.78 + 86.0615 C4H8NO- 1 86.0611 4.48 + 96.0817 C6H10N- 1 96.0819 -2.18 + 126.0925 C7H12NO- 1 126.0924 0.51 + 150.0436 C7H6N2O2- 1 150.0435 1.12 + 167.1193 C9H15N2O- 1 167.119 2.04 + 178.1242 C11H16NO- 1 178.1237 2.44 + 179.119 C10H15N2O- 1 179.119 -0.1 + 238.1919 C13H24N3O- 1 238.1925 -2.62 + 249.1963 C13H23N5- 2 249.1959 1.72 + 292.203 C16H26N3O2- 2 292.2031 -0.34 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 68.0505 1137010.8 404 + 86.0615 116798.4 41 + 96.0817 1190308.9 423 + 126.0925 201268.8 71 + 150.0436 167145.8 59 + 167.1193 369399.3 131 + 178.1242 351934.1 125 + 179.119 1260976.6 448 + 238.1919 922673.4 328 + 249.1963 158462.6 56 + 292.203 2806455.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012455.txt b/Eawag/MSBNK-Eawag-EQ10012455.txt new file mode 100644 index 00000000000..cd333ea41a9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012455.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10012455 +RECORD_TITLE: BI-1124; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100124 +CH$NAME: BI-1124 +CH$NAME: (S)-N-[1-[(4-Cyano-1-propyl-4-piperidyl)amino]-4,4-dimethyl-1-oxo-2-pentyl]morpholine-4-carboxamide +CH$NAME: N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCCN1CCC(CC1)(NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-8-25-9-6-21(16-22,7-10-25)24-18(27)17(15-20(2,3)4)23-19(28)26-11-13-29-14-12-26/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:168310315 +CH$LINK: INCHIKEY MLJLTOGPAKLYJE-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.309 min +MS$FOCUSED_ION: BASE_PEAK 452.2876 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2824 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01dj-9530000000-5ebdd598d0dd86d905cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0506 C4H6N- 1 68.0506 -0.11 + 80.0506 C5H6N- 1 80.0506 0.71 + 96.0821 C6H10N- 1 96.0819 2.43 + 150.0432 C7H6N2O2- 1 150.0435 -1.93 + 167.1191 C9H15N2O- 1 167.119 0.86 + 178.1238 C11H16NO- 1 178.1237 0.21 + 179.1185 C10H15N2O- 1 179.119 -2.49 + 221.1159 C11H15N3O2- 1 221.117 -4.71 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 68.0506 820251.9 949 + 80.0506 271145.9 313 + 96.0821 862868.5 999 + 150.0432 154026.5 178 + 167.1191 265409.9 307 + 178.1238 281748.9 326 + 179.1185 572760.2 663 + 221.1159 779574.8 902 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012501.txt b/Eawag/MSBNK-Eawag-EQ10012501.txt new file mode 100644 index 00000000000..5d7282be1d4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012501.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10012501 +RECORD_TITLE: BI-4122; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100125 +CH$NAME: BI-4122 +CH$NAME: N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1`-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24N4O3 +CH$EXACT_MASS: 344.184840628 +CH$SMILES: CN([C@H]1CCN(C1)C(=O)C1=CC2=C(NC3(CC3)CCO2)N=C1)C(C)=O +CH$IUPAC: InChI=1S/C18H24N4O3/c1-12(23)21(2)14-3-7-22(11-14)17(24)13-9-15-16(19-10-13)20-18(4-5-18)6-8-25-15/h9-10,14H,3-8,11H2,1-2H3,(H,19,20)/t14-/m0/s1 +CH$LINK: PUBCHEM CID:139351285 +CH$LINK: INCHIKEY MIOIQVMYKDEKTF-AWEZNQCLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-373 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.550 min +MS$FOCUSED_ION: BASE_PEAK 345.1918 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.1921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0019000000-55bf773973de50cd3385 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 169.097 C8H13N2O2+ 1 169.0972 -1.02 + 203.0814 C11H11N2O2+ 1 203.0815 -0.34 + 345.192 C18H25N4O3+ 1 345.1921 -0.23 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 169.097 3585958.2 3 + 203.0814 144190672 151 + 345.192 952318336 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012502.txt b/Eawag/MSBNK-Eawag-EQ10012502.txt new file mode 100644 index 00000000000..2f5699b4bda --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012502.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10012502 +RECORD_TITLE: BI-4122; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100125 +CH$NAME: BI-4122 +CH$NAME: N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1`-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24N4O3 +CH$EXACT_MASS: 344.184840628 +CH$SMILES: CN([C@H]1CCN(C1)C(=O)C1=CC2=C(NC3(CC3)CCO2)N=C1)C(C)=O +CH$IUPAC: InChI=1S/C18H24N4O3/c1-12(23)21(2)14-3-7-22(11-14)17(24)13-9-15-16(19-10-13)20-18(4-5-18)6-8-25-15/h9-10,14H,3-8,11H2,1-2H3,(H,19,20)/t14-/m0/s1 +CH$LINK: PUBCHEM CID:139351285 +CH$LINK: INCHIKEY MIOIQVMYKDEKTF-AWEZNQCLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-373 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.550 min +MS$FOCUSED_ION: BASE_PEAK 345.1918 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.1921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0091000000-406a3f3e03c33583be0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 169.0973 C8H13N2O2+ 1 169.0972 0.79 + 203.0815 C11H11N2O2+ 1 203.0815 -0.26 + 345.1924 C18H25N4O3+ 1 345.1921 0.83 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 169.0973 8163909 8 + 203.0815 910218432 999 + 345.1924 102177008 112 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012503.txt b/Eawag/MSBNK-Eawag-EQ10012503.txt new file mode 100644 index 00000000000..9d6f99e1416 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012503.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10012503 +RECORD_TITLE: BI-4122; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100125 +CH$NAME: BI-4122 +CH$NAME: N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1`-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24N4O3 +CH$EXACT_MASS: 344.184840628 +CH$SMILES: CN([C@H]1CCN(C1)C(=O)C1=CC2=C(NC3(CC3)CCO2)N=C1)C(C)=O +CH$IUPAC: InChI=1S/C18H24N4O3/c1-12(23)21(2)14-3-7-22(11-14)17(24)13-9-15-16(19-10-13)20-18(4-5-18)6-8-25-15/h9-10,14H,3-8,11H2,1-2H3,(H,19,20)/t14-/m0/s1 +CH$LINK: PUBCHEM CID:139351285 +CH$LINK: INCHIKEY MIOIQVMYKDEKTF-AWEZNQCLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-373 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.550 min +MS$FOCUSED_ION: BASE_PEAK 345.1918 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.1921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0090000000-0d395bd1e9ceadfecb45 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 169.0973 C8H13N2O2+ 1 169.0972 0.79 + 175.0867 C10H11N2O+ 1 175.0866 0.79 + 193.0968 C10H13N2O2+ 1 193.0972 -2.08 + 203.0814 C11H11N2O2+ 1 203.0815 -0.34 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 169.0973 5090727.5 5 + 175.0867 21357124 21 + 193.0968 6359475.5 6 + 203.0814 973179392 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012504.txt b/Eawag/MSBNK-Eawag-EQ10012504.txt new file mode 100644 index 00000000000..54a43461853 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012504.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10012504 +RECORD_TITLE: BI-4122; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100125 +CH$NAME: BI-4122 +CH$NAME: N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1`-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24N4O3 +CH$EXACT_MASS: 344.184840628 +CH$SMILES: CN([C@H]1CCN(C1)C(=O)C1=CC2=C(NC3(CC3)CCO2)N=C1)C(C)=O +CH$IUPAC: InChI=1S/C18H24N4O3/c1-12(23)21(2)14-3-7-22(11-14)17(24)13-9-15-16(19-10-13)20-18(4-5-18)6-8-25-15/h9-10,14H,3-8,11H2,1-2H3,(H,19,20)/t14-/m0/s1 +CH$LINK: PUBCHEM CID:139351285 +CH$LINK: INCHIKEY MIOIQVMYKDEKTF-AWEZNQCLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-373 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.550 min +MS$FOCUSED_ION: BASE_PEAK 345.1918 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.1921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0390000000-8a72425d33fc4b63b687 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -1.19 + 67.0543 C5H7+ 1 67.0542 0.55 + 69.0698 C5H9+ 1 69.0699 -0.79 + 80.0129 C4H2NO+ 1 80.0131 -1.83 + 81.0448 C4H5N2+ 1 81.0447 1.27 + 84.0807 C5H10N+ 1 84.0808 -1.23 + 94.065 C6H8N+ 1 94.0651 -1.36 + 119.0605 C7H7N2+ 1 119.0604 1.43 + 120.0808 C8H10N+ 1 120.0808 0.26 + 122.0601 C7H8NO+ 1 122.06 0.35 + 130.065 C9H8N+ 1 130.0651 -0.9 + 133.0397 C7H5N2O+ 1 133.0396 0.39 + 137.0343 C6H5N2O2+ 1 137.0346 -1.75 + 147.0553 C8H7N2O+ 1 147.0553 -0.12 + 147.0915 C9H11N2+ 1 147.0917 -1.01 + 148.0756 C9H10NO+ 1 148.0757 -0.33 + 160.0632 C9H8N2O+ 1 160.0631 0.35 + 169.0972 C8H13N2O2+ 1 169.0972 0.34 + 175.0865 C10H11N2O+ 1 175.0866 -0.51 + 193.0971 C10H13N2O2+ 1 193.0972 -0.34 + 203.0815 C11H11N2O2+ 1 203.0815 -0.04 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 54.0338 6380563 10 + 67.0543 6224729 9 + 69.0698 3426366.8 5 + 80.0129 3773838 5 + 81.0448 1751185.4 2 + 84.0807 3349636.8 5 + 94.065 8673917 13 + 119.0605 3717102.2 5 + 120.0808 11074784 17 + 122.0601 3117225 4 + 130.065 6136298 9 + 133.0397 3704069 5 + 137.0343 4004531.8 6 + 147.0553 41701028 65 + 147.0915 7821177.5 12 + 148.0756 12204834 19 + 160.0632 4226688.5 6 + 169.0972 4843798.5 7 + 175.0865 112575584 177 + 193.0971 40267996 63 + 203.0815 635338368 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012505.txt b/Eawag/MSBNK-Eawag-EQ10012505.txt new file mode 100644 index 00000000000..c2721b56107 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012505.txt @@ -0,0 +1,148 @@ +ACCESSION: MSBNK-Eawag-EQ10012505 +RECORD_TITLE: BI-4122; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100125 +CH$NAME: BI-4122 +CH$NAME: N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1`-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24N4O3 +CH$EXACT_MASS: 344.184840628 +CH$SMILES: CN([C@H]1CCN(C1)C(=O)C1=CC2=C(NC3(CC3)CCO2)N=C1)C(C)=O +CH$IUPAC: InChI=1S/C18H24N4O3/c1-12(23)21(2)14-3-7-22(11-14)17(24)13-9-15-16(19-10-13)20-18(4-5-18)6-8-25-15/h9-10,14H,3-8,11H2,1-2H3,(H,19,20)/t14-/m0/s1 +CH$LINK: PUBCHEM CID:139351285 +CH$LINK: INCHIKEY MIOIQVMYKDEKTF-AWEZNQCLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-373 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.550 min +MS$FOCUSED_ION: BASE_PEAK 345.1918 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.1921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ufs-3940000000-71a23b49b854865c493e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 0.01 + 56.0496 C3H6N+ 1 56.0495 2.87 + 64.0185 C4H2N+ 1 64.0182 4.35 + 65.0386 C5H5+ 1 65.0386 0.56 + 66.0339 C4H4N+ 1 66.0338 1.58 + 67.0541 C5H7+ 1 67.0542 -1.84 + 69.07 C5H9+ 1 69.0699 1.42 + 79.0543 C6H7+ 1 79.0542 0.95 + 80.0131 C4H2NO+ 1 80.0131 -0.4 + 80.0494 C5H6N+ 1 80.0495 -1.37 + 81.0448 C4H5N2+ 1 81.0447 0.99 + 82.0287 C4H4NO+ 1 82.0287 -0.87 + 82.0652 C5H8N+ 1 82.0651 0.89 + 84.0812 C5H10N+ 1 84.0808 4.58 + 92.0129 C5H2NO+ 1 92.0131 -2.58 + 92.0494 C6H6N+ 1 92.0495 -0.6 + 93.0448 C5H5N2+ 1 93.0447 0.85 + 93.0701 C7H9+ 1 93.0699 2.02 + 94.0289 C5H4NO+ 1 94.0287 1.74 + 94.0651 C6H8N+ 1 94.0651 -0.06 + 95.0728 C6H9N+ 1 95.073 -1.65 + 96.0444 C5H6NO+ 1 96.0444 0.46 + 99.0556 C4H7N2O+ 1 99.0553 3.3 + 103.0541 C8H7+ 1 103.0542 -0.92 + 104.0496 C7H6N+ 1 104.0495 1.04 + 105.0446 C6H5N2+ 1 105.0447 -1.4 + 106.0652 C7H8N+ 1 106.0651 0.84 + 109.0396 C5H5N2O+ 1 109.0396 -0.02 + 110.0479 C5H6N2O+ 1 110.0475 4.29 + 110.06 C6H8NO+ 1 110.06 -0.59 + 119.0604 C7H7N2+ 1 119.0604 0.08 + 120.0449 C7H6NO+ 1 120.0444 3.89 + 120.0806 C8H10N+ 1 120.0808 -1.07 + 121.0396 C6H5N2O+ 1 121.0396 -0.26 + 122.0597 C7H8NO+ 1 122.06 -2.52 + 130.0655 C9H8N+ 1 130.0651 2.98 + 132.0681 C8H8N2+ 1 132.0682 -0.38 + 133.0395 C7H5N2O+ 1 133.0396 -1.22 + 134.0479 C7H6N2O+ 1 134.0475 3.47 + 137.0342 C6H5N2O2+ 1 137.0346 -2.87 + 145.0756 C9H9N2+ 1 145.076 -2.64 + 146.0476 C8H6N2O+ 1 146.0475 1.22 + 147.0553 C8H7N2O+ 1 147.0553 -0.23 + 147.0915 C9H11N2+ 1 147.0917 -1.43 + 148.0757 C9H10NO+ 1 148.0757 -0.13 + 149.035 C7H5N2O2+ 1 149.0346 3.14 + 160.0626 C9H8N2O+ 1 160.0631 -3.47 + 169.0974 C8H13N2O2+ 1 169.0972 1.33 + 175.0866 C10H11N2O+ 1 175.0866 -0.08 + 176.0938 C10H12N2O+ 1 176.0944 -3.36 + 193.0972 C10H13N2O2+ 1 193.0972 0.37 + 203.0815 C11H11N2O2+ 1 203.0815 0.19 + 232.1075 C12H14N3O2+ 1 232.1081 -2.52 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 54.0338 13976954 82 + 56.0496 2409172.2 14 + 64.0185 3124760.2 18 + 65.0386 4789352.5 28 + 66.0339 4656980 27 + 67.0541 14802587 87 + 69.07 6935056 40 + 79.0543 3710959.8 21 + 80.0131 13887963 81 + 80.0494 7995953 47 + 81.0448 8171831.5 48 + 82.0287 1782799.6 10 + 82.0652 6047064.5 35 + 84.0812 3852812.5 22 + 92.0129 2690859.8 15 + 92.0494 9422495 55 + 93.0448 3827510.2 22 + 93.0701 4147953.8 24 + 94.0289 2270063.8 13 + 94.0651 24458416 143 + 95.0728 1825319.5 10 + 96.0444 2544369 14 + 99.0556 3305468 19 + 103.0541 7239078 42 + 104.0496 2533979.2 14 + 105.0446 2200712.8 12 + 106.0652 6347886 37 + 109.0396 2162747.8 12 + 110.0479 3211463 18 + 110.06 5733741 33 + 119.0604 12823699 75 + 120.0449 4649482 27 + 120.0806 30777684 181 + 121.0396 2709758 15 + 122.0597 4663602 27 + 130.0655 13282624 78 + 132.0681 12476110 73 + 133.0395 9902651 58 + 134.0479 3472899.8 20 + 137.0342 8148996 47 + 145.0756 2564265.5 15 + 146.0476 2174663.2 12 + 147.0553 76151336 448 + 147.0915 15079770 88 + 148.0757 17634238 103 + 149.035 2278427.5 13 + 160.0626 12281020 72 + 169.0974 4691461.5 27 + 175.0866 91149512 536 + 176.0938 3754050 22 + 193.0972 26839380 157 + 203.0815 169702448 999 + 232.1075 3136581.5 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012506.txt b/Eawag/MSBNK-Eawag-EQ10012506.txt new file mode 100644 index 00000000000..cc5b3ccd98e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012506.txt @@ -0,0 +1,176 @@ +ACCESSION: MSBNK-Eawag-EQ10012506 +RECORD_TITLE: BI-4122; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100125 +CH$NAME: BI-4122 +CH$NAME: N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1`-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24N4O3 +CH$EXACT_MASS: 344.184840628 +CH$SMILES: CN([C@H]1CCN(C1)C(=O)C1=CC2=C(NC3(CC3)CCO2)N=C1)C(C)=O +CH$IUPAC: InChI=1S/C18H24N4O3/c1-12(23)21(2)14-3-7-22(11-14)17(24)13-9-15-16(19-10-13)20-18(4-5-18)6-8-25-15/h9-10,14H,3-8,11H2,1-2H3,(H,19,20)/t14-/m0/s1 +CH$LINK: PUBCHEM CID:139351285 +CH$LINK: INCHIKEY MIOIQVMYKDEKTF-AWEZNQCLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-373 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.550 min +MS$FOCUSED_ION: BASE_PEAK 345.1918 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.1921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fte-9800000000-232c76a140cd595949fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 1.27 + 53.0386 C4H5+ 1 53.0386 1.05 + 54.0338 C3H4N+ 1 54.0338 -0.27 + 55.0179 C3H3O+ 1 55.0178 0.95 + 55.0541 C4H7+ 1 55.0542 -2.05 + 56.0495 C3H6N+ 1 56.0495 0.62 + 64.0181 C4H2N+ 1 64.0182 -0.65 + 65.0386 C5H5+ 1 65.0386 -0.38 + 66.0338 C4H4N+ 1 66.0338 -0.39 + 67.0542 C5H7+ 1 67.0542 -0.25 + 68.0496 C4H6N+ 1 68.0495 1.42 + 69.0698 C5H9+ 1 69.0699 -1.01 + 70.0653 C4H8N+ 1 70.0651 1.93 + 77.0386 C6H5+ 1 77.0386 0.09 + 78.0337 C5H4N+ 1 78.0338 -1.39 + 79.0289 C4H3N2+ 1 79.0291 -1.78 + 79.0543 C6H7+ 1 79.0542 0.76 + 80.0131 C4H2NO+ 1 80.0131 -0.12 + 80.0368 C4H4N2+ 1 80.0369 -0.95 + 80.0496 C5H6N+ 1 80.0495 1.02 + 81.0447 C4H5N2+ 1 81.0447 -0.05 + 82.0287 C4H4NO+ 1 82.0287 -0.68 + 82.0653 C5H8N+ 1 82.0651 1.63 + 84.0807 C5H10N+ 1 84.0808 -1.23 + 91.0543 C7H7+ 1 91.0542 0.59 + 92.0131 C5H2NO+ 1 92.0131 -0.26 + 92.0495 C6H6N+ 1 92.0495 0.4 + 93.0447 C5H5N2+ 1 93.0447 -0.38 + 93.0573 C6H7N+ 1 93.0573 0.41 + 93.07 C7H9+ 1 93.0699 1.77 + 94.0286 C5H4NO+ 1 94.0287 -1.83 + 94.0651 C6H8N+ 1 94.0651 -0.22 + 95.0492 C6H7O+ 1 95.0491 0.98 + 95.0729 C6H9N+ 1 95.073 -0.13 + 96.0444 C5H6NO+ 1 96.0444 -0.18 + 96.0809 C6H10N+ 1 96.0808 1.8 + 99.0554 C4H7N2O+ 1 99.0553 0.75 + 103.0543 C8H7+ 1 103.0542 0.56 + 104.0496 C7H6N+ 1 104.0495 0.97 + 105.0444 C6H5N2+ 1 105.0447 -3.28 + 106.0653 C7H8N+ 1 106.0651 1.2 + 109.0394 C5H5N2O+ 1 109.0396 -2.33 + 110.0475 C5H6N2O+ 1 110.0475 -0.01 + 110.0603 C6H8NO+ 1 110.06 2.05 + 118.0653 C8H8N+ 1 118.0651 1.34 + 119.0604 C7H7N2+ 1 119.0604 -0.11 + 120.0443 C7H6NO+ 1 120.0444 -1 + 120.0808 C8H10N+ 1 120.0808 0.51 + 121.0397 C6H5N2O+ 1 121.0396 0.62 + 122.0604 C7H8NO+ 1 122.06 2.54 + 130.065 C9H8N+ 1 130.0651 -1.25 + 131.0607 C8H7N2+ 1 131.0604 2.75 + 132.0683 C8H8N2+ 1 132.0682 0.43 + 134.0476 C7H6N2O+ 1 134.0475 1.07 + 137.0345 C6H5N2O2+ 1 137.0346 -0.19 + 137.0705 C7H9N2O+ 1 137.0709 -3.48 + 145.0764 C9H9N2+ 1 145.076 2.41 + 146.0474 C8H6N2O+ 1 146.0475 -0.56 + 147.0553 C8H7N2O+ 1 147.0553 -0.02 + 148.0762 C9H10NO+ 1 148.0757 3.27 + 159.0553 C9H7N2O+ 1 159.0553 0.14 + 160.0628 C9H8N2O+ 1 160.0631 -2.13 + 169.0967 C8H13N2O2+ 1 169.0972 -2.64 + 175.0866 C10H11N2O+ 1 175.0866 0.01 + 176.0946 C10H12N2O+ 1 176.0944 1.15 + 193.0973 C10H13N2O2+ 1 193.0972 0.85 + 203.082 C11H11N2O2+ 1 203.0815 2.37 +PK$NUM_PEAK: 67 +PK$PEAK: m/z int. rel.int. + 52.0182 2644715 51 + 53.0386 2305429 44 + 54.0338 23708368 460 + 55.0179 3408113.5 66 + 55.0541 1790369.4 34 + 56.0495 6165043 119 + 64.0181 8908021 173 + 65.0386 11016010 214 + 66.0338 9046731 175 + 67.0542 28648238 556 + 68.0496 5681300 110 + 69.0698 5195094.5 100 + 70.0653 3369603.8 65 + 77.0386 4715341 91 + 78.0337 3801103.2 73 + 79.0289 3031140.2 58 + 79.0543 4814523 93 + 80.0131 20049326 389 + 80.0368 2323685 45 + 80.0496 13683096 265 + 81.0447 9720699 188 + 82.0287 3090139.5 60 + 82.0653 8727565 169 + 84.0807 9380941 182 + 91.0543 6257861 121 + 92.0131 6771513 131 + 92.0495 17726306 344 + 93.0447 5759378 111 + 93.0573 2738237.5 53 + 93.07 7005944 136 + 94.0286 7277019 141 + 94.0651 26702440 518 + 95.0492 2844275.5 55 + 95.0729 2814340.5 54 + 96.0444 2903284.8 56 + 96.0809 2297985 44 + 99.0554 4036319.5 78 + 103.0543 7493058.5 145 + 104.0496 4826556.5 93 + 105.0444 4362229.5 84 + 106.0653 5327981 103 + 109.0394 3586948.5 69 + 110.0475 2538163.2 49 + 110.0603 5565377 108 + 118.0653 4873843.5 94 + 119.0604 17374404 337 + 120.0443 5323041 103 + 120.0808 25377202 493 + 121.0397 1901746.5 36 + 122.0604 4638454 90 + 130.065 9393245 182 + 131.0607 3017690.8 58 + 132.0683 12787360 248 + 134.0476 3792535.8 73 + 137.0345 5517706 107 + 137.0705 2363160.5 45 + 145.0764 2711595 52 + 146.0474 3310762.2 64 + 147.0553 51422636 999 + 148.0762 9213087 178 + 159.0553 3640667.2 70 + 160.0628 13184515 256 + 169.0967 3260099 63 + 175.0866 30499864 592 + 176.0946 5638297 109 + 193.0973 7462373.5 144 + 203.082 26819422 521 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012507.txt b/Eawag/MSBNK-Eawag-EQ10012507.txt new file mode 100644 index 00000000000..49f8fc85cd5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012507.txt @@ -0,0 +1,158 @@ +ACCESSION: MSBNK-Eawag-EQ10012507 +RECORD_TITLE: BI-4122; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100125 +CH$NAME: BI-4122 +CH$NAME: N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1`-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24N4O3 +CH$EXACT_MASS: 344.184840628 +CH$SMILES: CN([C@H]1CCN(C1)C(=O)C1=CC2=C(NC3(CC3)CCO2)N=C1)C(C)=O +CH$IUPAC: InChI=1S/C18H24N4O3/c1-12(23)21(2)14-3-7-22(11-14)17(24)13-9-15-16(19-10-13)20-18(4-5-18)6-8-25-15/h9-10,14H,3-8,11H2,1-2H3,(H,19,20)/t14-/m0/s1 +CH$LINK: PUBCHEM CID:139351285 +CH$LINK: INCHIKEY MIOIQVMYKDEKTF-AWEZNQCLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-373 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.550 min +MS$FOCUSED_ION: BASE_PEAK 345.1918 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.1921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-9200000000-c02b1c03f16891f7ede7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.1 + 52.0182 C3H2N+ 1 52.0182 0.25 + 53.026 C3H3N+ 1 53.026 0.02 + 53.0385 C4H5+ 1 53.0386 -1.4 + 54.0338 C3H4N+ 1 54.0338 -0.27 + 55.018 C3H3O+ 1 55.0178 2.12 + 55.0543 C4H7+ 1 55.0542 1.41 + 56.0494 C3H6N+ 1 56.0495 -1.15 + 64.0181 C4H2N+ 1 64.0182 -0.41 + 65.026 C4H3N+ 1 65.026 0.72 + 65.0386 C5H5+ 1 65.0386 -0.38 + 66.0337 C4H4N+ 1 66.0338 -2.12 + 67.0417 C4H5N+ 1 67.0417 0.7 + 67.0542 C5H7+ 1 67.0542 -0.7 + 68.0494 C4H6N+ 1 68.0495 -1.38 + 70.0651 C4H8N+ 1 70.0651 -0.03 + 77.0386 C6H5+ 1 77.0386 0.19 + 78.0339 C5H4N+ 1 78.0338 1.34 + 79.0292 C4H3N2+ 1 79.0291 1.31 + 79.0417 C5H5N+ 1 79.0417 0.41 + 79.0541 C6H7+ 1 79.0542 -0.98 + 80.0131 C4H2NO+ 1 80.0131 0.17 + 80.0371 C4H4N2+ 1 80.0369 3.05 + 80.0496 C5H6N+ 1 80.0495 1.49 + 81.0446 C4H5N2+ 1 81.0447 -1.84 + 82.0289 C4H4NO+ 1 82.0287 2.2 + 82.065 C5H8N+ 1 82.0651 -1.43 + 84.0809 C5H10N+ 1 84.0808 1.4 + 91.0417 C6H5N+ 1 91.0417 0.54 + 91.0543 C7H7+ 1 91.0542 0.51 + 92.0131 C5H2NO+ 1 92.0131 0.32 + 92.0494 C6H6N+ 1 92.0495 -1.1 + 93.0445 C5H5N2+ 1 93.0447 -2.27 + 93.0573 C6H7N+ 1 93.0573 0.08 + 93.0699 C7H9+ 1 93.0699 0.38 + 94.0288 C5H4NO+ 1 94.0287 0.19 + 94.0651 C6H8N+ 1 94.0651 -0.38 + 95.049 C6H7O+ 1 95.0491 -1.67 + 96.0448 C5H6NO+ 1 96.0444 4.35 + 103.0542 C8H7+ 1 103.0542 -0.03 + 104.0495 C7H6N+ 1 104.0495 0.23 + 105.0446 C6H5N2+ 1 105.0447 -1.11 + 105.0573 C7H7N+ 1 105.0573 -0.12 + 106.065 C7H8N+ 1 106.0651 -1.18 + 110.0602 C6H8NO+ 1 110.06 1.35 + 117.057 C8H7N+ 1 117.0573 -2.51 + 118.0524 C7H6N2+ 1 118.0525 -1.35 + 118.0652 C8H8N+ 1 118.0651 0.75 + 119.0605 C7H7N2+ 1 119.0604 1.3 + 120.0445 C7H6NO+ 1 120.0444 0.9 + 120.0809 C8H10N+ 1 120.0808 0.64 + 130.0651 C9H8N+ 1 130.0651 0.16 + 131.0604 C8H7N2+ 1 131.0604 0.42 + 132.0681 C8H8N2+ 1 132.0682 -1.07 + 133.0398 C7H5N2O+ 1 133.0396 0.84 + 147.0557 C8H7N2O+ 1 147.0553 2.68 + 159.0554 C9H7N2O+ 1 159.0553 0.91 + 176.0947 C10H12N2O+ 1 176.0944 1.58 +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. + 51.023 3307409 83 + 52.0182 9113939 229 + 53.026 2315467.8 58 + 53.0385 10419612 261 + 54.0338 39734700 999 + 55.018 6153644.5 154 + 55.0543 4974602.5 125 + 56.0494 15663988 393 + 64.0181 25516802 641 + 65.026 2489607.2 62 + 65.0386 35746980 898 + 66.0337 19680230 494 + 67.0417 5970570 150 + 67.0542 29890816 751 + 68.0494 12068549 303 + 70.0651 4364256.5 109 + 77.0386 16680667 419 + 78.0339 7274959 182 + 79.0292 3305407.8 83 + 79.0417 3232502.2 81 + 79.0541 7649062.5 192 + 80.0131 25203910 633 + 80.0371 2881589 72 + 80.0496 23309826 586 + 81.0446 7440649 187 + 82.0289 3673808.8 92 + 82.065 11230074 282 + 84.0809 8875853 223 + 91.0417 1908180.1 47 + 91.0543 11503594 289 + 92.0131 9509721 239 + 92.0494 20215170 508 + 93.0445 4926928.5 123 + 93.0573 4869204 122 + 93.0699 2712058.5 68 + 94.0288 4322424.5 108 + 94.0651 15940585 400 + 95.049 12437906 312 + 96.0448 3680301.8 92 + 103.0542 8103574 203 + 104.0495 7559801 190 + 105.0446 9319304 234 + 105.0573 6072660 152 + 106.065 5216569.5 131 + 110.0602 5810297 146 + 117.057 2505365.2 62 + 118.0524 2470350 62 + 118.0652 3800045.5 95 + 119.0605 9807459 246 + 120.0445 4061197.8 102 + 120.0809 6698057 168 + 130.0651 2844851.2 71 + 131.0604 9635693 242 + 132.0681 7505303.5 188 + 133.0398 2106036 52 + 147.0557 7968131 200 + 159.0554 4071449.8 102 + 176.0947 2715374.8 68 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012508.txt b/Eawag/MSBNK-Eawag-EQ10012508.txt new file mode 100644 index 00000000000..77596d2f65a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012508.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-Eawag-EQ10012508 +RECORD_TITLE: BI-4122; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100125 +CH$NAME: BI-4122 +CH$NAME: N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1`-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24N4O3 +CH$EXACT_MASS: 344.184840628 +CH$SMILES: CN([C@H]1CCN(C1)C(=O)C1=CC2=C(NC3(CC3)CCO2)N=C1)C(C)=O +CH$IUPAC: InChI=1S/C18H24N4O3/c1-12(23)21(2)14-3-7-22(11-14)17(24)13-9-15-16(19-10-13)20-18(4-5-18)6-8-25-15/h9-10,14H,3-8,11H2,1-2H3,(H,19,20)/t14-/m0/s1 +CH$LINK: PUBCHEM CID:139351285 +CH$LINK: INCHIKEY MIOIQVMYKDEKTF-AWEZNQCLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-373 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.550 min +MS$FOCUSED_ION: BASE_PEAK 345.1918 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.1921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0wn9-9100000000-0161aefc2f984587a680 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.69 + 52.0182 C3H2N+ 1 52.0182 -0.12 + 53.0261 C3H3N+ 1 53.026 0.95 + 53.0386 C4H5+ 1 53.0386 -0.25 + 54.0338 C3H4N+ 1 54.0338 0.23 + 55.0179 C3H3O+ 1 55.0178 1.5 + 55.0543 C4H7+ 1 55.0542 1.14 + 56.0495 C3H6N+ 1 56.0495 -0.33 + 64.0182 C4H2N+ 1 64.0182 -0.06 + 65.0262 C4H3N+ 1 65.026 2.48 + 65.0386 C5H5+ 1 65.0386 -0.15 + 66.0338 C4H4N+ 1 66.0338 -0.85 + 67.0415 C4H5N+ 1 67.0417 -1.57 + 67.0543 C5H7+ 1 67.0542 0.55 + 68.0496 C4H6N+ 1 68.0495 1.65 + 70.0652 C4H8N+ 1 70.0651 1.28 + 77.0386 C6H5+ 1 77.0386 0.78 + 78.0339 C5H4N+ 1 78.0338 0.66 + 79.0418 C5H5N+ 1 79.0417 1.66 + 79.0544 C6H7+ 1 79.0542 2.11 + 80.013 C4H2NO+ 1 80.0131 -0.69 + 80.0495 C5H6N+ 1 80.0495 0.06 + 81.0448 C4H5N2+ 1 81.0447 1.46 + 82.065 C5H8N+ 1 82.0651 -1.25 + 84.0807 C5H10N+ 1 84.0808 -1.05 + 91.0543 C7H7+ 1 91.0542 0.67 + 92.0132 C5H2NO+ 1 92.0131 0.74 + 92.0496 C6H6N+ 1 92.0495 0.89 + 93.0571 C6H7N+ 1 93.0573 -2.38 + 94.0285 C5H4NO+ 1 94.0287 -2.32 + 94.0653 C6H8N+ 1 94.0651 2.37 + 95.0491 C6H7O+ 1 95.0491 -0.79 + 96.0446 C5H6NO+ 1 96.0444 2.28 + 103.0545 C8H7+ 1 103.0542 2.41 + 104.0494 C7H6N+ 1 104.0495 -0.5 + 105.0449 C6H5N2+ 1 105.0447 1.36 + 105.0577 C7H7N+ 1 105.0573 3.88 + 106.0655 C7H8N+ 1 106.0651 3.57 + 118.0652 C8H8N+ 1 118.0651 0.37 + 131.0601 C8H7N2+ 1 131.0604 -2.14 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 51.0229 9154763 257 + 52.0182 17548234 493 + 53.0261 3043956.8 85 + 53.0386 11579334 325 + 54.0338 35519176 999 + 55.0179 6998981 196 + 55.0543 3013538.8 84 + 56.0495 12969933 364 + 64.0182 34062648 958 + 65.0262 3533507 99 + 65.0386 34316448 965 + 66.0338 14102364 396 + 67.0415 7227602 203 + 67.0543 11025757 310 + 68.0496 7023481 197 + 70.0652 2665746 74 + 77.0386 13263014 373 + 78.0339 8479142 238 + 79.0418 2526087.2 71 + 79.0544 5187979 145 + 80.013 11893980 334 + 80.0495 22048692 620 + 81.0448 2364427.5 66 + 82.065 5556777 156 + 84.0807 3711052.2 104 + 91.0543 5585469 157 + 92.0132 3487202.5 98 + 92.0496 7116510 200 + 93.0571 3036601.8 85 + 94.0285 1886776.9 53 + 94.0653 5560516.5 156 + 95.0491 10195533 286 + 96.0446 3929451.2 110 + 103.0545 2997667.5 84 + 104.0494 10171857 286 + 105.0449 7131072.5 200 + 105.0577 2459868.2 69 + 106.0655 3039060.8 85 + 118.0652 2305591.5 64 + 131.0601 9400731 264 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012509.txt b/Eawag/MSBNK-Eawag-EQ10012509.txt new file mode 100644 index 00000000000..a01b716e84a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012509.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10012509 +RECORD_TITLE: BI-4122; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100125 +CH$NAME: BI-4122 +CH$NAME: N-methyl-N-[(3S)-1-(spiro[3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-4,1`-cyclopropane]-8-carbonyl)pyrrolidin-3-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24N4O3 +CH$EXACT_MASS: 344.184840628 +CH$SMILES: CN([C@H]1CCN(C1)C(=O)C1=CC2=C(NC3(CC3)CCO2)N=C1)C(C)=O +CH$IUPAC: InChI=1S/C18H24N4O3/c1-12(23)21(2)14-3-7-22(11-14)17(24)13-9-15-16(19-10-13)20-18(4-5-18)6-8-25-15/h9-10,14H,3-8,11H2,1-2H3,(H,19,20)/t14-/m0/s1 +CH$LINK: PUBCHEM CID:139351285 +CH$LINK: INCHIKEY MIOIQVMYKDEKTF-AWEZNQCLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-373 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.550 min +MS$FOCUSED_ION: BASE_PEAK 345.1918 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.1921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-9000000000-bceae901b2f0098451c1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.02 + 52.0181 C3H2N+ 1 52.0182 -1 + 53.0387 C4H5+ 1 53.0386 2.12 + 54.0338 C3H4N+ 1 54.0338 -1.12 + 55.0178 C3H3O+ 1 55.0178 -0.79 + 56.0494 C3H6N+ 1 56.0495 -1.08 + 64.0182 C4H2N+ 1 64.0182 0.42 + 65.0261 C4H3N+ 1 65.026 1.89 + 65.0386 C5H5+ 1 65.0386 0.09 + 66.0338 C4H4N+ 1 66.0338 -0.85 + 67.0417 C4H5N+ 1 67.0417 0.13 + 67.0542 C5H7+ 1 67.0542 -0.82 + 68.0495 C4H6N+ 1 68.0495 0.64 + 77.0387 C6H5+ 1 77.0386 1.57 + 78.0339 C5H4N+ 1 78.0338 1.44 + 80.0131 C4H2NO+ 1 80.0131 -0.5 + 80.0494 C5H6N+ 1 80.0495 -0.6 + 82.0652 C5H8N+ 1 82.0651 1.17 + 89.0388 C7H5+ 1 89.0386 2.41 + 91.0544 C7H7+ 1 91.0542 1.76 + 92.0493 C6H6N+ 1 92.0495 -1.68 + 94.0651 C6H8N+ 1 94.0651 0.1 + 95.0494 C6H7O+ 1 95.0491 2.42 + 96.0442 C5H6NO+ 1 96.0444 -1.69 + 104.0497 C7H6N+ 1 104.0495 1.7 + 105.0448 C6H5N2+ 1 105.0447 1 + 131.0606 C8H7N2+ 1 131.0604 1.35 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 51.0229 13804530 491 + 52.0181 21355716 760 + 53.0387 7474805.5 266 + 54.0338 26056792 927 + 55.0178 5396566 192 + 56.0494 8869524 315 + 64.0182 28068170 999 + 65.0261 2365431.2 84 + 65.0386 18967962 675 + 66.0338 6251679.5 222 + 67.0417 6855520 244 + 67.0542 4276087 152 + 68.0495 5185447.5 184 + 77.0387 9481258 337 + 78.0339 4402495.5 156 + 80.0131 4352139.5 154 + 80.0494 15593477 555 + 82.0652 3260821.2 116 + 89.0388 2214383.8 78 + 91.0544 4306354.5 153 + 92.0493 2941304.8 104 + 94.0651 2162385.2 76 + 95.0494 8442547 300 + 96.0442 3408434.5 121 + 104.0497 7052387.5 251 + 105.0448 5153664.5 183 + 131.0606 2029908.4 72 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012601.txt b/Eawag/MSBNK-Eawag-EQ10012601.txt new file mode 100644 index 00000000000..fa3f4a045b2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012601.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10012601 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.481 min +MS$FOCUSED_ION: BASE_PEAK 244.6363 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000900000-bc000c10bc8492f77c75 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 217.1335 C13H17N2O+ 1 217.1335 -0.19 + 254.129 C15H16N3O+ 2 254.1288 0.99 + 255.113 C15H15N2O2+ 1 255.1128 0.6 + 488.2657 C28H34N5O3+ 1 488.2656 0.1 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 217.1335 8101888 35 + 254.129 1850136.4 8 + 255.113 4824835.5 21 + 488.2657 228130384 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012602.txt b/Eawag/MSBNK-Eawag-EQ10012602.txt new file mode 100644 index 00000000000..94e44a7a27a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012602.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10012602 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.481 min +MS$FOCUSED_ION: BASE_PEAK 244.6363 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-7f5c04ad834005652eba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 199.0865 C12H11N2O+ 1 199.0866 -0.21 + 203.0816 C11H11N2O2+ 1 203.0815 0.41 + 211.0873 C13H11N2O+ 1 211.0866 3.48 + 217.1334 C13H17N2O+ 1 217.1335 -0.83 + 218.1368 C8H18N4O3+ 1 218.1373 -2.65 + 234.1602 C13H20N3O+ 1 234.1601 0.42 + 254.1285 C15H16N3O+ 1 254.1288 -1.17 + 255.1127 C15H15N2O2+ 1 255.1128 -0.24 + 286.1915 C17H24N3O+ 2 286.1914 0.37 + 488.2657 C28H34N5O3+ 1 488.2656 0.23 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 199.0865 1423876.1 8 + 203.0816 986353.1 6 + 211.0873 1988943.8 12 + 217.1334 162081536 999 + 218.1368 6346020.5 39 + 234.1602 589731.7 3 + 254.1285 3081209.5 18 + 255.1127 66726112 411 + 286.1915 884986.9 5 + 488.2657 16961076 104 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012603.txt b/Eawag/MSBNK-Eawag-EQ10012603.txt new file mode 100644 index 00000000000..46c247cf295 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012603.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10012603 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.481 min +MS$FOCUSED_ION: BASE_PEAK 244.6363 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-aecd9959643bc6869f72 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.1013 C7H13+ 1 97.1012 1.45 + 121.0396 C6H5N2O+ 1 121.0396 -0.58 + 121.0506 C5H5N4+ 1 121.0509 -2.05 + 199.0863 C12H11N2O+ 1 199.0866 -1.44 + 203.0815 C11H11N2O2+ 1 203.0815 -0.19 + 211.0871 C13H11N2O+ 1 211.0866 2.18 + 217.1334 C13H17N2O+ 1 217.1335 -0.55 + 218.1366 C8H18N4O3+ 1 218.1373 -3.42 + 227.0815 C13H11N2O2+ 1 227.0815 -0.11 + 240.0892 C14H12N2O2+ 1 240.0893 -0.51 + 255.1128 C15H15N2O2+ 1 255.1128 0 + 286.1917 C17H24N3O+ 2 286.1914 1.22 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 97.1013 269561 1 + 121.0396 7989916.5 47 + 121.0506 479529.5 2 + 199.0863 598466.9 3 + 203.0815 1773880.6 10 + 211.0871 758466 4 + 217.1334 169108160 999 + 218.1366 4457856.5 26 + 227.0815 1421611.8 8 + 240.0892 1443636.8 8 + 255.1128 72807976 430 + 286.1917 720348.2 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012604.txt b/Eawag/MSBNK-Eawag-EQ10012604.txt new file mode 100644 index 00000000000..8959c52dac4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012604.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10012604 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.481 min +MS$FOCUSED_ION: BASE_PEAK 244.6363 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01b9-0290000000-e89c3794dfe75d3dd131 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.44 + 66.034 C4H4N+ 1 66.0338 2.04 + 69.07 C5H9+ 1 69.0699 1.42 + 93.0448 C5H5N2+ 1 93.0447 0.85 + 97.1011 C7H13+ 1 97.1012 -1.22 + 111.0553 C5H7N2O+ 1 111.0553 -0.13 + 121.0396 C6H5N2O+ 1 121.0396 -0.2 + 122.0432 CH6N4O3+ 1 122.0434 -2.29 + 185.0709 C11H9N2O+ 1 185.0709 -0.2 + 196.0989 C13H12N2+ 1 196.0995 -3.11 + 201.0663 C11H9N2O2+ 1 201.0659 2.44 + 203.0813 C11H11N2O2+ 1 203.0815 -0.94 + 209.1075 C14H13N2+ 1 209.1073 0.9 + 211.087 C13H11N2O+ 1 211.0866 1.82 + 211.1232 C14H15N2+ 1 211.123 0.84 + 215.0814 C12H11N2O2+ 1 215.0815 -0.32 + 216.0893 C12H12N2O2+ 1 216.0893 -0.03 + 217.1334 C13H17N2O+ 1 217.1335 -0.48 + 218.1367 C8H18N4O3+ 1 218.1373 -2.72 + 227.0815 C13H11N2O2+ 1 227.0815 -0.17 + 239.0818 C14H11N2O2+ 1 239.0815 1.39 + 240.0892 C14H12N2O2+ 1 240.0893 -0.38 + 255.1128 C15H15N2O2+ 1 255.1128 -0.18 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 55.0543 2982363.5 30 + 66.034 1494603.8 15 + 69.07 740067.3 7 + 93.0448 1785254.6 18 + 97.1011 2769545.2 28 + 111.0553 768542.7 7 + 121.0396 52799332 542 + 122.0432 777786 7 + 185.0709 263918.6 2 + 196.0989 385600.3 3 + 201.0663 319927.2 3 + 203.0813 2905814.2 29 + 209.1075 2376853.2 24 + 211.087 532799.1 5 + 211.1232 1443438.9 14 + 215.0814 552195.1 5 + 216.0893 740182.4 7 + 217.1334 97280216 999 + 218.1367 4728707.5 48 + 227.0815 1624526.8 16 + 239.0818 2215010.8 22 + 240.0892 9340666 95 + 255.1128 45483728 467 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012605.txt b/Eawag/MSBNK-Eawag-EQ10012605.txt new file mode 100644 index 00000000000..77475588190 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012605.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ10012605 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.481 min +MS$FOCUSED_ION: BASE_PEAK 244.6363 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00xr-3980000000-7be7c692df51eab70e37 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.4 + 55.0542 C4H7+ 1 55.0542 -0.8 + 66.0338 C4H4N+ 1 66.0338 -0.85 + 67.054 C5H7+ 1 67.0542 -2.75 + 69.0699 C5H9+ 1 69.0699 0.42 + 93.0446 C5H5N2+ 1 93.0447 -1.45 + 97.1011 C7H13+ 1 97.1012 -0.51 + 111.0553 C5H7N2O+ 1 111.0553 0.28 + 121.0396 C6H5N2O+ 1 121.0396 0.05 + 121.0504 C5H5N4+ 1 121.0509 -3.69 + 122.0431 CH6N4O3+ 1 122.0434 -2.86 + 157.0762 C10H9N2+ 1 157.076 1.22 + 181.0766 C12H9N2+ 1 181.076 3.07 + 183.0909 C12H11N2+ 1 183.0917 -4.44 + 185.0707 C11H9N2O+ 1 185.0709 -1.27 + 193.0758 C13H9N2+ 1 193.076 -1.23 + 194.0843 C13H10N2+ 1 194.0838 2.57 + 195.0917 C13H11N2+ 1 195.0917 0.3 + 196.0999 C13H12N2+ 1 196.0995 2.11 + 201.0659 C11H9N2O2+ 1 201.0659 0.24 + 203.0812 C11H11N2O2+ 1 203.0815 -1.32 + 209.1071 C14H13N2+ 1 209.1073 -0.93 + 211.0867 C13H11N2O+ 1 211.0866 0.38 + 211.1237 C14H15N2+ 1 211.123 3.3 + 215.0813 C12H11N2O2+ 1 215.0815 -1.17 + 216.0898 C12H12N2O2+ 1 216.0893 2.3 + 217.1334 C13H17N2O+ 1 217.1335 -0.55 + 218.1365 C8H18N4O3+ 1 218.1373 -4.05 + 221.072 C14H9N2O+ 1 221.0709 4.75 + 222.0787 C14H10N2O+ 1 222.0788 -0.21 + 223.0868 C14H11N2O+ 1 223.0866 0.97 + 225.0662 C13H9N2O2+ 1 225.0659 1.56 + 226.0716 C11H8N5O+ 1 226.0723 -3.22 + 239.0816 C14H11N2O2+ 1 239.0815 0.37 + 240.0891 C14H12N2O2+ 2 240.0893 -0.76 + 253.0974 C15H13N2O2+ 1 253.0972 0.94 + 255.1128 C15H15N2O2+ 1 255.1128 -0.12 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 53.0387 601505.2 7 + 55.0542 13234817 175 + 66.0338 8831397 116 + 67.054 422864.6 5 + 69.0699 2721757.2 36 + 93.0446 5895560.5 78 + 97.1011 3976374 52 + 111.0553 2442710.5 32 + 121.0396 75441616 999 + 121.0504 6154618 81 + 122.0431 900985.4 11 + 157.0762 1118715.8 14 + 181.0766 865548.6 11 + 183.0909 411632.1 5 + 185.0707 655745.4 8 + 193.0758 494744 6 + 194.0843 1276161 16 + 195.0917 1195681 15 + 196.0999 927855.4 12 + 201.0659 1741054.8 23 + 203.0812 2256921.2 29 + 209.1071 4175165.8 55 + 211.0867 615428.1 8 + 211.1237 2048351 27 + 215.0813 1269731 16 + 216.0898 1465286.2 19 + 217.1334 28939636 383 + 218.1365 825530.4 10 + 221.072 632860.9 8 + 222.0787 862783.9 11 + 223.0868 631634.9 8 + 225.0662 3272892.2 43 + 226.0716 541069.9 7 + 239.0816 5773888.5 76 + 240.0891 13995886 185 + 253.0974 1034328.6 13 + 255.1128 15917645 210 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012606.txt b/Eawag/MSBNK-Eawag-EQ10012606.txt new file mode 100644 index 00000000000..b9699d0315c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012606.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Eawag-EQ10012606 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.481 min +MS$FOCUSED_ION: BASE_PEAK 244.6363 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-7950000000-d757de65d99dfae05327 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.26 + 55.0542 C4H7+ 1 55.0542 -0.73 + 56.0497 C3H6N+ 1 56.0495 4.5 + 66.0338 C4H4N+ 1 66.0338 -0.85 + 67.0542 C5H7+ 1 67.0542 -0.48 + 69.0698 C5H9+ 1 69.0699 -0.57 + 91.054 C7H7+ 1 91.0542 -2.76 + 93.0446 C5H5N2+ 1 93.0447 -0.95 + 97.1011 C7H13+ 1 97.1012 -1.3 + 111.0552 C5H7N2O+ 1 111.0553 -0.75 + 116.0495 C8H6N+ 1 116.0495 0.35 + 121.0398 C6H5N2O+ 1 121.0396 1.12 + 121.0508 C5H5N4+ 1 121.0509 -0.35 + 122.0431 CH6N4O3+ 1 122.0434 -2.67 + 154.0656 C11H8N+ 1 154.0651 3.36 + 155.0605 C10H7N2+ 1 155.0604 1.11 + 156.0679 C10H8N2+ 1 156.0682 -2.2 + 157.076 C10H9N2+ 1 157.076 -0.43 + 169.0764 C11H9N2+ 1 169.076 2.3 + 180.0683 C12H8N2+ 1 180.0682 0.44 + 181.0759 C12H9N2+ 1 181.076 -0.56 + 183.092 C12H11N2+ 1 183.0917 1.89 + 185.0709 C11H9N2O+ 1 185.0709 -0.2 + 193.0757 C13H9N2+ 1 193.076 -1.47 + 194.0838 C13H10N2+ 1 194.0838 -0.34 + 197.071 C12H9N2O+ 1 197.0709 0.37 + 201.0657 C11H9N2O2+ 1 201.0659 -0.52 + 203.0815 C11H11N2O2+ 1 203.0815 -0.11 + 207.092 C14H11N2+ 1 207.0917 1.69 + 208.0635 C13H8N2O+ 1 208.0631 1.88 + 209.1076 C14H13N2+ 1 209.1073 1.41 + 211.087 C13H11N2O+ 1 211.0866 2.11 + 211.1231 C14H15N2+ 1 211.123 0.62 + 215.0823 C12H11N2O2+ 1 215.0815 3.51 + 216.0899 C12H12N2O2+ 1 216.0893 2.73 + 217.133 C13H17N2O+ 2 217.1335 -2.58 + 221.0711 C14H9N2O+ 1 221.0709 0.61 + 222.0779 C14H10N2O+ 2 222.0788 -3.78 + 225.0656 C13H9N2O2+ 2 225.0659 -1.15 + 227.0813 C13H11N2O2+ 1 227.0815 -0.71 + 239.0814 C14H11N2O2+ 1 239.0815 -0.27 + 240.0891 C14H12N2O2+ 2 240.0893 -1.02 + 253.0972 C15H13N2O2+ 1 253.0972 0.34 + 255.1123 C15H15N2O2+ 2 255.1128 -1.97 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 53.0385 1199840 27 + 55.0542 20980852 486 + 56.0497 304302.2 7 + 66.0338 18696616 433 + 67.0542 477869.2 11 + 69.0698 2457257 56 + 91.054 325144 7 + 93.0446 9162989 212 + 97.1011 1843562.5 42 + 111.0552 2960505.8 68 + 116.0495 1060037.1 24 + 121.0398 43090496 999 + 121.0508 6799411.5 157 + 122.0431 721872.4 16 + 154.0656 486664.8 11 + 155.0605 824019.3 19 + 156.0679 350517.8 8 + 157.076 1878455.1 43 + 169.0764 1765266.9 40 + 180.0683 425898.2 9 + 181.0759 1911417.5 44 + 183.092 799776.5 18 + 185.0709 583548.1 13 + 193.0757 2014601.6 46 + 194.0838 2004705.8 46 + 197.071 665738.6 15 + 201.0657 2579900 59 + 203.0815 1264268 29 + 207.092 474435.8 10 + 208.0635 256906 5 + 209.1076 2688930.2 62 + 211.087 568341.1 13 + 211.1231 520018 12 + 215.0823 1168255.5 27 + 216.0899 563273.6 13 + 217.133 4647540 107 + 221.0711 953521 22 + 222.0779 390300.1 9 + 225.0656 6672434.5 154 + 227.0813 769642.3 17 + 239.0814 6324495.5 146 + 240.0891 6924413 160 + 253.0972 1465569.4 33 + 255.1123 1958309 45 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012607.txt b/Eawag/MSBNK-Eawag-EQ10012607.txt new file mode 100644 index 00000000000..919a9a6eaed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012607.txt @@ -0,0 +1,132 @@ +ACCESSION: MSBNK-Eawag-EQ10012607 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.481 min +MS$FOCUSED_ION: BASE_PEAK 244.6363 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-066r-9500000000-a5c7ce8366e71b7590d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.47 + 55.0542 C4H7+ 1 55.0542 -0.66 + 56.0494 C3H6N+ 1 56.0495 -1.22 + 65.0387 C5H5+ 1 65.0386 1.14 + 66.0338 C4H4N+ 1 66.0338 -0.62 + 69.0698 C5H9+ 1 69.0699 -0.46 + 77.0387 C6H5+ 1 77.0386 1.28 + 78.0337 C5H4N+ 1 78.0338 -1.88 + 89.0386 C7H5+ 1 89.0386 0.01 + 91.0545 C7H7+ 1 91.0542 3.02 + 93.0446 C5H5N2+ 1 93.0447 -0.95 + 95.049 C6H7O+ 1 95.0491 -1.75 + 103.054 C8H7+ 1 103.0542 -2.47 + 111.0554 C5H7N2O+ 1 111.0553 1.38 + 115.054 C9H7+ 1 115.0542 -2.01 + 116.0494 C8H6N+ 1 116.0495 -0.44 + 117.0572 C8H7N+ 1 117.0573 -0.69 + 121.0396 C6H5N2O+ 1 121.0396 -0.52 + 121.0508 C5H5N4+ 1 121.0509 -0.92 + 128.0494 C9H6N+ 1 128.0495 -0.33 + 130.0653 C9H8N+ 1 130.0651 0.98 + 142.0523 C9H6N2+ 1 142.0525 -1.56 + 153.0448 C10H5N2+ 1 153.0447 0.7 + 154.065 C11H8N+ 1 154.0651 -0.7 + 155.0604 C10H7N2+ 1 155.0604 0.13 + 156.0681 C10H8N2+ 1 156.0682 -0.93 + 157.0759 C10H9N2+ 1 157.076 -0.62 + 168.0676 C11H8N2+ 1 168.0682 -3.7 + 169.0762 C11H9N2+ 1 169.076 0.76 + 179.0603 C12H7N2+ 1 179.0604 -0.42 + 180.0686 C12H8N2+ 1 180.0682 2.22 + 181.0763 C12H9N2+ 1 181.076 1.3 + 182.0831 C12H10N2+ 1 182.0838 -4.31 + 183.0915 C12H11N2+ 1 183.0917 -0.86 + 192.068 C13H8N2+ 1 192.0682 -1.17 + 193.076 C13H9N2+ 1 193.076 -0.2 + 194.0838 C13H10N2+ 1 194.0838 -0.03 + 195.0918 C13H11N2+ 1 195.0917 0.77 + 197.0708 C12H9N2O+ 1 197.0709 -0.87 + 201.0655 C11H9N2O2+ 1 201.0659 -1.66 + 207.092 C14H11N2+ 1 207.0917 1.39 + 209.1069 C14H13N2+ 1 209.1073 -2.02 + 221.0708 C14H9N2O+ 1 221.0709 -0.43 + 225.066 C13H9N2O2+ 1 225.0659 0.75 + 239.0817 C14H11N2O2+ 1 239.0815 0.69 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 53.0385 1570708 48 + 55.0542 19858022 609 + 56.0494 1171533.8 35 + 65.0387 452499.4 13 + 66.0338 32562084 999 + 69.0698 1434285.1 44 + 77.0387 438336 13 + 78.0337 687854.3 21 + 89.0386 2155829.5 66 + 91.0545 1360556.6 41 + 93.0446 7019968 215 + 95.049 451122.6 13 + 103.054 413312.1 12 + 111.0554 1335560.6 40 + 115.054 841512.7 25 + 116.0494 1971342.5 60 + 117.0572 683669.2 20 + 121.0396 6901870 211 + 121.0508 2894960 88 + 128.0494 754719.2 23 + 130.0653 398317.2 12 + 142.0523 326029.8 10 + 153.0448 1196873.6 36 + 154.065 649589 19 + 155.0604 2271032.8 69 + 156.0681 807865.8 24 + 157.0759 1468026.4 45 + 168.0676 1356270.4 41 + 169.0762 2057417.2 63 + 179.0603 2251809 69 + 180.0686 1990609.1 61 + 181.0763 1529024 46 + 182.0831 412580 12 + 183.0915 596562.8 18 + 192.068 1522895.6 46 + 193.076 5236975 160 + 194.0838 1679306.8 51 + 195.0918 2110188.5 64 + 197.0708 732264.1 22 + 201.0655 1356257.8 41 + 207.092 539397.1 16 + 209.1069 589735.8 18 + 221.0708 576448.2 17 + 225.066 1737601.9 53 + 239.0817 805087.5 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012608.txt b/Eawag/MSBNK-Eawag-EQ10012608.txt new file mode 100644 index 00000000000..2d1dd2c8e3a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012608.txt @@ -0,0 +1,138 @@ +ACCESSION: MSBNK-Eawag-EQ10012608 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.481 min +MS$FOCUSED_ION: BASE_PEAK 244.6363 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9500000000-7bea4b57e30b958b1c58 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.61 + 55.0542 C4H7+ 1 55.0542 -0.53 + 56.0496 C3H6N+ 1 56.0495 1.64 + 63.023 C5H3+ 1 63.0229 0.92 + 65.0261 C4H3N+ 1 65.026 1.77 + 65.0386 C5H5+ 1 65.0386 0.2 + 66.0338 C4H4N+ 1 66.0338 -0.5 + 69.0699 C5H9+ 1 69.0699 -0.13 + 75.0231 C6H3+ 1 75.0229 2.01 + 77.0385 C6H5+ 1 77.0386 -0.61 + 78.0339 C5H4N+ 1 78.0338 0.37 + 89.0385 C7H5+ 1 89.0386 -0.59 + 90.0463 C7H6+ 1 90.0464 -1.3 + 91.0542 C7H7+ 1 91.0542 0.26 + 93.0448 C5H5N2+ 1 93.0447 1.1 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 96.0444 C5H6NO+ 1 96.0444 0.46 + 101.0388 C8H5+ 1 101.0386 2.58 + 102.0466 C8H6+ 1 102.0464 1.9 + 103.0544 C8H7+ 1 103.0542 1.75 + 104.0496 C7H6N+ 1 104.0495 0.97 + 115.054 C9H7+ 1 115.0542 -1.61 + 116.0494 C8H6N+ 1 116.0495 -0.84 + 117.0571 C8H7N+ 1 117.0573 -1.47 + 119.0486 C8H7O+ 1 119.0491 -4.57 + 121.04 C6H5N2O+ 1 121.0396 3.39 + 121.0509 C5H5N4+ 1 121.0509 -0.04 + 127.0417 C9H5N+ 1 127.0417 0.49 + 128.0497 C9H6N+ 1 128.0495 1.93 + 129.0448 C8H5N2+ 1 129.0447 0.65 + 130.0656 C9H8N+ 1 130.0651 3.44 + 140.0493 C10H6N+ 1 140.0495 -1.4 + 142.0526 C9H6N2+ 1 142.0525 0.27 + 152.0496 C11H6N+ 1 152.0495 0.87 + 153.0448 C10H5N2+ 1 153.0447 0.7 + 154.0394 C9H4N3+ 1 154.04 -3.53 + 154.0655 C11H8N+ 1 154.0651 2.57 + 155.0601 C10H7N2+ 1 155.0604 -2.04 + 156.0685 C10H8N2+ 1 156.0682 1.8 + 157.0759 C10H9N2+ 1 157.076 -0.72 + 168.068 C11H8N2+ 1 168.0682 -1.43 + 169.0755 C11H9N2+ 1 169.076 -3.12 + 179.0602 C12H7N2+ 1 179.0604 -1.19 + 180.0688 C12H8N2+ 1 180.0682 3.24 + 181.076 C12H9N2+ 1 181.076 -0.22 + 192.0679 C13H8N2+ 1 192.0682 -1.73 + 193.0757 C13H9N2+ 1 193.076 -1.54 + 195.0914 C13H11N2+ 1 195.0917 -1.26 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 53.0386 1294888 50 + 55.0542 11050973 434 + 56.0496 1040903.7 40 + 63.023 660536.9 25 + 65.0261 676046.6 26 + 65.0386 1530057.4 60 + 66.0338 25407774 999 + 69.0699 406266.3 15 + 75.0231 909786.6 35 + 77.0385 1223689.4 48 + 78.0339 1067170.6 41 + 89.0385 5120833 201 + 90.0463 294562.7 11 + 91.0542 1570518.2 61 + 93.0448 2072751.8 81 + 95.0491 883376.1 34 + 96.0444 263632.7 10 + 101.0388 699628.8 27 + 102.0466 638975 25 + 103.0544 615468.2 24 + 104.0496 367999 14 + 115.054 1025304.1 40 + 116.0494 1667185.1 65 + 117.0571 609871.2 23 + 119.0486 303214.9 11 + 121.04 590864.2 23 + 121.0509 425891.9 16 + 127.0417 862011.2 33 + 128.0497 1082185.5 42 + 129.0448 614398.5 24 + 130.0656 385304.9 15 + 140.0493 587668.1 23 + 142.0526 672769.9 26 + 152.0496 506499.6 19 + 153.0448 1761337.1 69 + 154.0394 474855.8 18 + 154.0655 447599.4 17 + 155.0601 2201914.5 86 + 156.0685 561490.2 22 + 157.0759 612975.2 24 + 168.068 2054549.2 80 + 169.0755 1253390.6 49 + 179.0602 2384083 93 + 180.0688 1568114 61 + 181.076 789698.2 31 + 192.0679 2429319.8 95 + 193.0757 2713170.5 106 + 195.0914 298898.8 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012609.txt b/Eawag/MSBNK-Eawag-EQ10012609.txt new file mode 100644 index 00000000000..6222fc44cc7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012609.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ10012609 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-519 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.481 min +MS$FOCUSED_ION: BASE_PEAK 244.6363 +MS$FOCUSED_ION: PRECURSOR_M/Z 488.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9300000000-0331dbfa1bcbd01a9a45 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.11 + 55.0542 C4H7+ 1 55.0542 -0.53 + 56.0495 C3H6N+ 1 56.0495 1.03 + 63.023 C5H3+ 1 63.0229 0.44 + 65.026 C4H3N+ 1 65.026 -0.46 + 65.0384 C5H5+ 1 65.0386 -2.03 + 66.0338 C4H4N+ 1 66.0338 -0.62 + 75.0229 C6H3+ 1 75.0229 -0.73 + 77.0386 C6H5+ 1 77.0386 -0.01 + 78.0338 C5H4N+ 1 78.0338 -0.61 + 89.0386 C7H5+ 1 89.0386 0.01 + 90.0466 C7H6+ 1 90.0464 2.09 + 91.0542 C7H7+ 1 91.0542 -0.67 + 93.0448 C5H5N2+ 1 93.0447 0.28 + 95.0489 C6H7O+ 1 95.0491 -2.31 + 96.0447 C5H6NO+ 1 96.0444 2.76 + 101.0388 C8H5+ 1 101.0386 2.05 + 102.0466 C8H6+ 1 102.0464 1.9 + 103.0545 C8H7+ 1 103.0542 2.93 + 104.0496 C7H6N+ 1 104.0495 1.11 + 115.0417 C8H5N+ 1 115.0417 0.54 + 115.0542 C9H7+ 1 115.0542 0.05 + 116.0493 C8H6N+ 1 116.0495 -1.63 + 117.0572 C8H7N+ 1 117.0573 -0.75 + 119.0491 C8H7O+ 1 119.0491 -0.54 + 127.0417 C9H5N+ 1 127.0417 0.07 + 128.0497 C9H6N+ 1 128.0495 2.05 + 129.045 C8H5N2+ 1 129.0447 2.07 + 140.0494 C10H6N+ 1 140.0495 -0.42 + 142.0527 C9H6N2+ 1 142.0525 1.34 + 155.0607 C10H7N2+ 1 155.0604 2.39 + 168.0681 C11H8N2+ 1 168.0682 -0.52 + 179.0605 C12H7N2+ 1 179.0604 0.77 + 180.0677 C12H8N2+ 1 180.0682 -2.69 + 181.0758 C12H9N2+ 1 181.076 -0.98 + 192.0674 C13H8N2+ 1 192.0682 -4.35 + 193.0757 C13H9N2+ 1 193.076 -1.94 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 53.0386 754582.6 57 + 55.0542 2949326.8 223 + 56.0495 491485.9 37 + 63.023 2905860.5 219 + 65.026 1972018.4 149 + 65.0384 2026186.9 153 + 66.0338 13209239 999 + 75.0229 2481393 187 + 77.0386 1612867.4 121 + 78.0338 1370329.8 103 + 89.0386 6492818 491 + 90.0466 449539.6 33 + 91.0542 995876.8 75 + 93.0448 303590.7 22 + 95.0489 1210739.2 91 + 96.0447 264878.8 20 + 101.0388 716526.9 54 + 102.0466 587128.5 44 + 103.0545 513842.4 38 + 104.0496 393566.2 29 + 115.0417 393664 29 + 115.0542 863112.1 65 + 116.0493 960433.4 72 + 117.0572 406645.2 30 + 119.0491 572433.1 43 + 127.0417 940479 71 + 128.0497 601598.1 45 + 129.045 646272.5 48 + 140.0494 820076.9 62 + 142.0527 495855.4 37 + 155.0607 1074366.1 81 + 168.0681 983032.8 74 + 179.0605 955236.4 72 + 180.0677 403788.2 30 + 181.0758 368077.2 27 + 192.0674 1453781.8 109 + 193.0757 807544.2 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012651.txt b/Eawag/MSBNK-Eawag-EQ10012651.txt new file mode 100644 index 00000000000..4b38857bddc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012651.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10012651 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-517 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.492 min +MS$FOCUSED_ION: BASE_PEAK 532.2562 +MS$FOCUSED_ION: PRECURSOR_M/Z 486.2511 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000900000-ebc4522b2ea5f4e2b45d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 201.0671 C11H9N2O2- 1 201.067 0.79 + 215.0816 C12H11N2O2- 2 215.0826 -4.71 + 227.0828 C13H11N2O2- 1 227.0826 0.76 + 253.0982 C15H13N2O2- 1 253.0983 -0.11 + 258.1607 C15H20N3O- 1 258.1612 -2.04 + 271.1095 C15H15N2O3- 1 271.1088 2.47 + 284.1765 C17H22N3O- 1 284.1768 -1.14 + 442.2603 C27H32N5O- 1 442.2612 -2.1 + 458.2198 C26H28N5O3- 1 458.2198 0.05 + 486.2511 C28H32N5O3- 1 486.2511 0.03 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 201.0671 109085.1 8 + 215.0816 21857.5 1 + 227.0828 66488.3 5 + 253.0982 1217911.2 96 + 258.1607 48903.8 3 + 271.1095 23981.1 1 + 284.1765 129613.5 10 + 442.2603 44683.5 3 + 458.2198 2826584.5 224 + 486.2511 12556673 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012652.txt b/Eawag/MSBNK-Eawag-EQ10012652.txt new file mode 100644 index 00000000000..432e0a93e0a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012652.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ10012652 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-517 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.492 min +MS$FOCUSED_ION: BASE_PEAK 532.2562 +MS$FOCUSED_ION: PRECURSOR_M/Z 486.2511 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0020900000-52483ec502cfc75000a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 157.0778 C10H9N2- 1 157.0771 4.31 + 171.0927 C11H11N2- 1 171.0928 -0.57 + 183.0934 C12H11N2- 1 183.0928 3.23 + 189.1396 C12H17N2- 1 189.1397 -0.57 + 201.0668 C11H9N2O2- 1 201.067 -0.73 + 209.1082 C14H13N2- 1 209.1084 -0.98 + 214.1353 C13H16N3- 2 214.135 1.32 + 215.0826 C12H11N2O2- 1 215.0826 -0.03 + 226.0619 C12H8N3O2- 1 226.0622 -1.39 + 227.0821 C13H11N2O2- 2 227.0826 -2.06 + 231.1499 C14H19N2O- 2 231.1503 -1.76 + 237.0666 C14H9N2O2- 2 237.067 -1.53 + 238.0746 C14H10N2O2- 1 238.0748 -0.62 + 242.094 C13H12N3O2- 2 242.0935 2.27 + 243.1489 C13H17N5- 1 243.1489 -0.36 + 244.1457 C14H18N3O- 2 244.1455 0.73 + 253.0981 C15H13N2O2- 2 253.0983 -0.66 + 256.1455 C15H18N3O- 1 256.1455 -0.05 + 258.1611 C15H20N3O- 1 258.1612 -0.5 + 271.1098 C15H15N2O3- 1 271.1088 3.7 + 284.1766 C17H22N3O- 1 284.1768 -0.93 + 296.1784 C20H24O2- 1 296.1782 0.71 + 414.2298 C25H28N5O- 2 414.2299 -0.25 + 442.2613 C27H32N5O- 1 442.2612 0.11 + 458.2198 C26H28N5O3- 1 458.2198 0.05 + 486.2508 C28H32N5O3- 1 486.2511 -0.47 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 157.0778 36080.7 4 + 171.0927 24294.8 2 + 183.0934 31541.7 3 + 189.1396 148359.2 17 + 201.0668 455449.9 52 + 209.1082 69590.7 8 + 214.1353 57475.7 6 + 215.0826 202582.1 23 + 226.0619 123596.8 14 + 227.0821 159925.7 18 + 231.1499 95165.6 11 + 237.0666 204379.4 23 + 238.0746 361303.7 41 + 242.094 14805.7 1 + 243.1489 44228.1 5 + 244.1457 32630 3 + 253.0981 1319808.4 152 + 256.1455 50837.4 5 + 258.1611 319034.2 36 + 271.1098 21080.1 2 + 284.1766 189578.8 21 + 296.1784 44095.3 5 + 414.2298 672743.2 77 + 442.2613 942490.6 109 + 458.2198 8623660 999 + 486.2508 1156767.4 134 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012653.txt b/Eawag/MSBNK-Eawag-EQ10012653.txt new file mode 100644 index 00000000000..0dacac26ef7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012653.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-Eawag-EQ10012653 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-517 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.492 min +MS$FOCUSED_ION: BASE_PEAK 532.2562 +MS$FOCUSED_ION: PRECURSOR_M/Z 486.2511 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0490700000-0f5815983ae063fddde2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0457 C5H5N2- 1 93.0458 -1.22 + 128.0508 C9H6N- 1 128.0506 1.45 + 130.0665 C9H8N- 1 130.0662 2.37 + 131.0489 C7H5N3- 1 131.0489 -0.27 + 143.0615 C9H7N2- 1 143.0615 0.26 + 156.069 C10H8N2- 1 156.0693 -1.65 + 157.077 C10H9N2- 1 157.0771 -0.65 + 169.0769 C11H9N2- 1 169.0771 -1.24 + 171.0927 C11H11N2- 1 171.0928 -0.57 + 181.077 C12H9N2- 1 181.0771 -0.64 + 182.0718 C11H8N3- 1 182.0724 -3.29 + 183.0926 C12H11N2- 1 183.0928 -0.68 + 187.0512 C10H7N2O2- 1 187.0513 -0.6 + 189.1396 C12H17N2- 1 189.1397 -0.57 + 190.1428 C7H18N4O2- 1 190.1435 -3.63 + 200.0595 C11H8N2O2- 1 200.0591 2 + 201.0668 C11H9N2O2- 1 201.067 -0.73 + 209.1086 C14H13N2- 1 209.1084 0.91 + 212.0461 C11H6N3O2- 1 212.0466 -2.28 + 214.1349 C13H16N3- 1 214.135 -0.11 + 215.0821 C12H11N2O2- 2 215.0826 -2.51 + 217.1341 C13H17N2O- 2 217.1346 -2.5 + 224.0836 C15H12O2- 2 224.0843 -2.96 + 225.0669 C13H9N2O2- 1 225.067 -0.06 + 226.0619 C12H8N3O2- 1 226.0622 -1.26 + 231.1502 C14H19N2O- 1 231.1503 -0.31 + 237.0667 C14H9N2O2- 2 237.067 -0.88 + 238.0746 C14H10N2O2- 2 238.0748 -0.68 + 241.0856 C13H11N3O2- 1 241.0857 -0.26 + 242.0933 C13H12N3O2- 1 242.0935 -0.89 + 244.1452 C14H18N3O- 1 244.1455 -1.52 + 256.1452 C15H18N3O- 1 256.1455 -1.12 + 258.1612 C15H20N3O- 1 258.1612 0.09 + 268.0726 C14H10N3O3- 1 268.0728 -0.77 + 284.1766 C17H22N3O- 1 284.1768 -0.71 + 296.1776 C20H24O2- 2 296.1782 -1.87 + 373.2032 C23H25N4O- 2 373.2034 -0.61 + 396.218 C25H26N5- 2 396.2194 -3.43 + 414.2295 C25H28N5O- 2 414.2299 -0.98 + 415.1765 C24H23N4O3- 1 415.1776 -2.66 + 442.2603 C27H32N5O- 1 442.2612 -2.03 + 458.2198 C26H28N5O3- 1 458.2198 0.12 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 93.0457 24836.8 11 + 128.0508 35821.2 16 + 130.0665 27353.2 12 + 131.0489 38123.5 17 + 143.0615 109037.8 49 + 156.069 25799.1 11 + 157.077 222258.1 101 + 169.0769 33590.2 15 + 171.0927 98540.4 45 + 181.077 81498.2 37 + 182.0718 70215 32 + 183.0926 81271.7 37 + 187.0512 238276.4 108 + 189.1396 850521.9 388 + 190.1428 30177.9 13 + 200.0595 102467.8 46 + 201.0668 758011.1 346 + 209.1086 51068.1 23 + 212.0461 79572 36 + 214.1349 67419.8 30 + 215.0821 118298 54 + 217.1341 31400.9 14 + 224.0836 23212.4 10 + 225.0669 62678.2 28 + 226.0619 415439.3 189 + 231.1502 786856.7 359 + 237.0667 81641.9 37 + 238.0746 148074.9 67 + 241.0856 62614.3 28 + 242.0933 43800.8 20 + 244.1452 33092.3 15 + 256.1452 375287.5 171 + 258.1612 201097.3 91 + 268.0726 67541.2 30 + 284.1766 101313.2 46 + 296.1776 45675.1 20 + 373.2032 72863 33 + 396.218 35392.7 16 + 414.2295 435530.3 199 + 415.1765 269719 123 + 442.2603 52565.3 24 + 458.2198 2186044 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012654.txt b/Eawag/MSBNK-Eawag-EQ10012654.txt new file mode 100644 index 00000000000..5db6b654f1a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012654.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-Eawag-EQ10012654 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-517 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.492 min +MS$FOCUSED_ION: BASE_PEAK 532.2562 +MS$FOCUSED_ION: PRECURSOR_M/Z 486.2511 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001c-0940000000-fb7e6e0797c6b2cfecfd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9987 C3NO- 1 65.9985 2.34 + 93.0458 C5H5N2- 1 93.0458 -0.65 + 128.0506 C9H6N- 1 128.0506 0.13 + 130.0665 C9H8N- 1 130.0662 1.9 + 143.0613 C9H7N2- 1 143.0615 -1.12 + 146.0364 C7H4N3O- 1 146.036 2.59 + 155.0618 C10H7N2- 1 155.0615 1.96 + 156.0694 C10H8N2- 1 156.0693 0.7 + 157.0771 C10H9N2- 1 157.0771 -0.26 + 159.0441 C8H5N3O- 1 159.0438 1.88 + 160.0512 C8H6N3O- 1 160.0516 -2.88 + 168.0565 C10H6N3- 1 168.0567 -1.53 + 169.0772 C11H9N2- 1 169.0771 0.2 + 171.0923 C11H11N2- 1 171.0928 -2.53 + 181.0771 C12H9N2- 1 181.0771 -0.13 + 183.0568 C11H7N2O- 1 183.0564 2.03 + 183.093 C12H11N2- 1 183.0928 1.23 + 187.0512 C10H7N2O2- 1 187.0513 -0.6 + 189.1396 C12H17N2- 1 189.1397 -0.57 + 190.1435 C7H18N4O2- 1 190.1435 -0.1 + 193.0766 C13H9N2- 1 193.0771 -2.95 + 196.0871 C12H10N3- 1 196.088 -4.71 + 200.059 C11H8N2O2- 1 200.0591 -0.67 + 201.0669 C11H9N2O2- 1 201.067 -0.05 + 209.109 C14H13N2- 1 209.1084 2.66 + 212.0467 C11H6N3O2- 1 212.0466 0.89 + 213.0679 C12H9N2O2- 1 213.067 4.39 + 214.1351 C13H16N3- 1 214.135 0.46 + 215.0818 C12H11N2O2- 2 215.0826 -3.72 + 217.1351 C13H17N2O- 1 217.1346 2.2 + 224.0838 C15H12O2- 2 224.0843 -2.01 + 225.0668 C13H9N2O2- 1 225.067 -0.47 + 226.0625 C12H8N3O2- 2 226.0622 1.44 + 231.1502 C14H19N2O- 1 231.1503 -0.57 + 256.1456 C15H18N3O- 2 256.1455 0.43 + 258.1609 C15H20N3O- 1 258.1612 -1.21 + 275.0937 C16H11N4O- 1 275.0938 -0.46 + 296.1769 C20H24O2- 2 296.1782 -4.44 + 316.1198 C18H14N5O- 1 316.1204 -1.99 + 373.203 C23H25N4O- 2 373.2034 -1.1 + 415.1768 C24H23N4O3- 1 415.1776 -1.86 + 458.2214 C26H28N5O3- 1 458.2198 3.65 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 65.9987 29844.5 32 + 93.0458 256035.9 279 + 128.0506 121599.6 132 + 130.0665 43462.7 47 + 143.0613 445494.1 486 + 146.0364 26809.1 29 + 155.0618 27345.5 29 + 156.0694 107845.1 117 + 157.0771 329046.5 359 + 159.0441 42627.7 46 + 160.0512 19781.2 21 + 168.0565 49017.2 53 + 169.0772 51680.7 56 + 171.0923 98882.4 108 + 181.0771 191030.9 208 + 183.0568 26226.2 28 + 183.093 62868.3 68 + 187.0512 226399.9 247 + 189.1396 914374.6 999 + 190.1435 30199.8 32 + 193.0766 14882.8 16 + 196.0871 18465.6 20 + 200.059 58896.7 64 + 201.0669 352233.5 384 + 209.109 26733.8 29 + 212.0467 129531.4 141 + 213.0679 17010.9 18 + 214.1351 41689.1 45 + 215.0818 27243.2 29 + 217.1351 21439.6 23 + 224.0838 26321.4 28 + 225.0668 33944.1 37 + 226.0625 40684.5 44 + 231.1502 427342.4 466 + 256.1456 196190.5 214 + 258.1609 50642.4 55 + 275.0937 29075.9 31 + 296.1769 17151.7 18 + 316.1198 26209.2 28 + 373.203 20248.8 22 + 415.1768 70906 77 + 458.2214 36226 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012655.txt b/Eawag/MSBNK-Eawag-EQ10012655.txt new file mode 100644 index 00000000000..8e3f724b3e2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012655.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-Eawag-EQ10012655 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-517 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.492 min +MS$FOCUSED_ION: BASE_PEAK 532.2562 +MS$FOCUSED_ION: PRECURSOR_M/Z 486.2511 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-1910000000-a30c35ef71e3001dd966 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9987 C3NO- 1 65.9985 2.68 + 76.0192 C5H2N- 1 76.0193 -1.05 + 91.0301 C5H3N2- 1 91.0302 -1.13 + 92.0383 C5H4N2- 1 92.038 2.97 + 93.0457 C5H5N2- 1 93.0458 -0.97 + 117.0459 C7H5N2- 1 117.0458 0.72 + 128.0504 C9H6N- 1 128.0506 -1.18 + 130.0665 C9H8N- 1 130.0662 2.25 + 131.0491 C7H5N3- 1 131.0489 1.94 + 133.0411 C7H5N2O- 1 133.0407 2.42 + 135.0558 C7H7N2O- 1 135.0564 -4.6 + 141.0462 C9H5N2- 1 141.0458 2.72 + 143.0614 C9H7N2- 1 143.0615 -0.8 + 144.0658 C4H8N4O2- 1 144.0653 3.42 + 146.0365 C7H4N3O- 1 146.036 3.43 + 155.0622 C10H7N2- 1 155.0615 4.52 + 156.0692 C10H8N2- 1 156.0693 -0.38 + 157.077 C10H9N2- 1 157.0771 -0.55 + 158.0363 C8H4N3O- 1 158.036 1.86 + 159.0441 C8H5N3O- 1 159.0438 1.68 + 168.0567 C10H6N3- 1 168.0567 -0.08 + 169.0768 C11H9N2- 1 169.0771 -2.06 + 171.0926 C11H11N2- 1 171.0928 -1.19 + 181.0776 C12H9N2- 1 181.0771 2.65 + 183.0565 C11H7N2O- 1 183.0564 0.86 + 183.093 C12H11N2- 1 183.0928 1.07 + 187.0512 C10H7N2O2- 1 187.0513 -0.76 + 188.0595 C10H8N2O2- 1 188.0591 1.86 + 189.1396 C12H17N2- 1 189.1397 -0.49 + 196.0882 C12H10N3- 1 196.088 0.97 + 201.0667 C11H9N2O2- 1 201.067 -1.04 + 212.0462 C11H6N3O2- 1 212.0466 -1.78 + 214.1349 C13H16N3- 1 214.135 -0.32 + 231.1499 C14H19N2O- 2 231.1503 -1.7 + 256.146 C15H18N3O- 2 256.1455 1.62 + 275.094 C16H11N4O- 2 275.0938 0.65 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 65.9987 30079.2 48 + 76.0192 27782 44 + 91.0301 17179 27 + 92.0383 11000.2 17 + 93.0457 355733.5 574 + 117.0459 21518.8 34 + 128.0504 167415.1 270 + 130.0665 39812.2 64 + 131.0491 47087.5 76 + 133.0411 24279 39 + 135.0558 11632.8 18 + 141.0462 23619.6 38 + 143.0614 618180 999 + 144.0658 11763.2 19 + 146.0365 16770.1 27 + 155.0622 36332.7 58 + 156.0692 146661.8 237 + 157.077 253868 410 + 158.0363 47584.1 76 + 159.0441 44329.4 71 + 168.0567 141532.1 228 + 169.0768 84863.9 137 + 171.0926 51736.1 83 + 181.0776 144529 233 + 183.0565 26811.2 43 + 183.093 29339.9 47 + 187.0512 70287.9 113 + 188.0595 23792.9 38 + 189.1396 337795.3 545 + 196.0882 12645.6 20 + 201.0667 79410.2 128 + 212.0462 112355.8 181 + 214.1349 15903.7 25 + 231.1499 34932.3 56 + 256.146 43378 70 + 275.094 20370 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012656.txt b/Eawag/MSBNK-Eawag-EQ10012656.txt new file mode 100644 index 00000000000..9d6cfabc061 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012656.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10012656 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-517 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.492 min +MS$FOCUSED_ION: BASE_PEAK 532.2562 +MS$FOCUSED_ION: PRECURSOR_M/Z 486.2511 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-2900000000-44434ec6aa9cfa170097 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9986 C3NO- 1 65.9985 0.49 + 66.0349 C4H4N- 1 66.0349 -0.22 + 76.0194 C5H2N- 1 76.0193 1.46 + 91.0303 C5H3N2- 1 91.0302 0.96 + 93.0457 C5H5N2- 1 93.0458 -1.06 + 114.0349 C8H4N- 1 114.0349 0.17 + 117.0463 C7H5N2- 1 117.0458 4.11 + 118.0413 C6H4N3- 1 118.0411 2.16 + 128.0505 C9H6N- 1 128.0506 -0.34 + 130.0661 C9H8N- 1 130.0662 -0.91 + 133.0409 C7H5N2O- 1 133.0407 1.51 + 141.0458 C9H5N2- 1 141.0458 0.12 + 143.0614 C9H7N2- 1 143.0615 -0.7 + 144.065 C4H8N4O2- 1 144.0653 -1.88 + 146.0357 C7H4N3O- 1 146.036 -2.21 + 155.0617 C10H7N2- 1 155.0615 1.27 + 156.069 C10H8N2- 1 156.0693 -1.65 + 157.0771 C10H9N2- 1 157.0771 -0.36 + 158.0361 C8H4N3O- 1 158.036 0.71 + 159.0435 C8H5N3O- 1 159.0438 -2.25 + 168.0566 C10H6N3- 1 168.0567 -0.53 + 169.077 C11H9N2- 1 169.0771 -0.43 + 171.0928 C11H11N2- 1 171.0928 0.24 + 180.0692 C12H8N2- 1 180.0693 -0.57 + 181.0769 C12H9N2- 1 181.0771 -1.23 + 189.1398 C12H17N2- 1 189.1397 0.32 + 212.0464 C11H6N3O2- 1 212.0466 -0.7 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 65.9986 31205.4 50 + 66.0349 29308.9 47 + 76.0194 34064.4 55 + 91.0303 41706.7 68 + 93.0457 377299.5 616 + 114.0349 11990.9 19 + 117.0463 29908.1 48 + 118.0413 15544.8 25 + 128.0505 135812 221 + 130.0661 16691.1 27 + 133.0409 17011.2 27 + 141.0458 44325.4 72 + 143.0614 611650.4 999 + 144.065 21501 35 + 146.0357 15605.1 25 + 155.0617 22024 35 + 156.069 106457.6 173 + 157.0771 122348.8 199 + 158.0361 65218.3 106 + 159.0435 29881.4 48 + 168.0566 236141.8 385 + 169.077 93838.3 153 + 171.0928 19460.2 31 + 180.0692 24460.1 39 + 181.0769 92119.6 150 + 189.1398 68407.7 111 + 212.0464 50695.4 82 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012657.txt b/Eawag/MSBNK-Eawag-EQ10012657.txt new file mode 100644 index 00000000000..de4ca9872dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012657.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10012657 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-517 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.492 min +MS$FOCUSED_ION: BASE_PEAK 532.2562 +MS$FOCUSED_ION: PRECURSOR_M/Z 486.2511 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-3900000000-c9150a879d1e37eed315 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9987 C3NO- 1 65.9985 2.34 + 66.0351 C4H4N- 1 66.0349 2.2 + 76.0194 C5H2N- 1 76.0193 1.46 + 91.03 C5H3N2- 1 91.0302 -1.63 + 92.0381 C5H4N2- 1 92.038 0.9 + 93.0458 C5H5N2- 1 93.0458 -0.15 + 114.0351 C8H4N- 1 114.0349 1.24 + 117.0462 C7H5N2- 1 117.0458 3.52 + 128.0506 C9H6N- 1 128.0506 0.49 + 141.0455 C9H5N2- 1 141.0458 -2.04 + 142.0404 C8H4N3- 1 142.0411 -4.46 + 143.0613 C9H7N2- 1 143.0615 -1.02 + 156.0687 C10H8N2- 1 156.0693 -3.8 + 157.0774 C10H9N2- 1 157.0771 1.98 + 158.0363 C8H4N3O- 1 158.036 2.06 + 166.0412 C10H4N3- 1 166.0411 1.07 + 167.0617 C11H7N2- 1 167.0615 1.62 + 168.0566 C10H6N3- 1 168.0567 -0.72 + 169.0776 C11H9N2- 1 169.0771 2.73 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 65.9987 34059.4 128 + 66.0351 20797.1 78 + 76.0194 35744.9 134 + 91.03 77601.2 292 + 92.0381 21205.7 80 + 93.0458 174875.9 659 + 114.0351 51220.1 193 + 117.0462 17713.9 66 + 128.0506 28050.5 105 + 141.0455 80591.2 304 + 142.0404 27288.1 102 + 143.0613 264795.6 999 + 156.0687 18445.7 69 + 157.0774 24211.1 91 + 158.0363 23898.5 90 + 166.0412 35990.9 135 + 167.0617 40678.6 153 + 168.0566 230745.7 870 + 169.0776 44781.6 168 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012658.txt b/Eawag/MSBNK-Eawag-EQ10012658.txt new file mode 100644 index 00000000000..95d46a213c4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012658.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10012658 +RECORD_TITLE: BI-7656; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100126 +CH$NAME: BI-7656 +CH$NAME: (E)-3-[2-[1-[[6-(cyclohexylmethylamino)pyridine-3-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H33N5O3 +CH$EXACT_MASS: 487.258339916 +CH$SMILES: CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC=C(NCC2CCCCC2)N=C1 +CH$IUPAC: InChI=1S/C28H33N5O3/c1-33-23-16-19(9-13-25(34)35)8-11-22(23)31-27(33)28(14-5-15-28)32-26(36)21-10-12-24(30-18-21)29-17-20-6-3-2-4-7-20/h8-13,16,18,20H,2-7,14-15,17H2,1H3,(H,29,30)(H,32,36)(H,34,35)/b13-9+ +CH$LINK: PUBCHEM CID:156012545 +CH$LINK: INCHIKEY JHZUBZROFCDPJE-UKTHLTGXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-517 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.492 min +MS$FOCUSED_ION: BASE_PEAK 532.2562 +MS$FOCUSED_ION: PRECURSOR_M/Z 486.2511 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-4900000000-7d6d5c6170b569b6a2fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0194 C4H2N- 1 64.0193 2.3 + 65.9984 C3NO- 1 65.9985 -1.48 + 89.0146 C5HN2- 1 89.0145 0.5 + 90.035 C6H4N- 1 90.0349 1.17 + 91.0301 C5H3N2- 1 91.0302 -0.38 + 93.0458 C5H5N2- 1 93.0458 -0.48 + 114.0349 C8H4N- 1 114.0349 0.17 + 115.0304 C7H3N2- 1 115.0302 2.19 + 117.0457 C7H5N2- 1 117.0458 -0.85 + 141.0456 C9H5N2- 1 141.0458 -1.39 + 142.0411 C8H4N3- 1 142.0411 0.27 + 143.0614 C9H7N2- 1 143.0615 -0.8 + 166.0404 C10H4N3- 1 166.0411 -4.26 + 167.0614 C11H7N2- 1 167.0615 -0.58 + 168.057 C10H6N3- 1 168.0567 1.46 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 64.0194 19167 175 + 65.9984 37795.7 346 + 89.0146 22723.1 208 + 90.035 23197.7 212 + 91.0301 56067.8 513 + 93.0458 58749.1 537 + 114.0349 59124.9 541 + 115.0304 27644.8 253 + 117.0457 17711.3 162 + 141.0456 69165 633 + 142.0411 50850.4 465 + 143.0614 74388.5 680 + 166.0404 59020.2 540 + 167.0614 18342.6 167 + 168.057 109126.3 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012801.txt b/Eawag/MSBNK-Eawag-EQ10012801.txt new file mode 100644 index 00000000000..287eceadfb9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012801.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10012801 +RECORD_TITLE: BI_665915; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100128 +CH$NAME: BI_665915 +CH$NAME: BI 665915 +CH$NAME: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N8O2 +CH$EXACT_MASS: 458.217872072 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)[C@](C)(C1CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C24H26N8O2/c1-24(19-8-9-19,18-6-4-15(5-7-18)16-10-26-23(25)27-11-16)22-29-21(34-30-22)17-12-28-32(13-17)14-20(33)31(2)3/h4-7,10-13,19H,8-9,14H2,1-3H3,(H2,25,26,27)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:66764813 +CH$LINK: INCHIKEY QGPXEIMWTKWHMH-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.927 min +MS$FOCUSED_ION: BASE_PEAK 459.2247 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000900000-3b1712714ce306845456 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0767 C8H10N3O2+ 1 180.0768 -0.28 + 238.1339 C15H16N3+ 1 238.1339 0.04 + 263.1293 C18H17NO+ 2 263.1305 -4.25 + 459.2252 C24H27N8O2+ 1 459.2251 0.19 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 180.0767 31846508 24 + 238.1339 48605216 38 + 263.1293 12028579 9 + 459.2252 1275996288 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012802.txt b/Eawag/MSBNK-Eawag-EQ10012802.txt new file mode 100644 index 00000000000..887a19d38dc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012802.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ10012802 +RECORD_TITLE: BI_665915; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100128 +CH$NAME: BI_665915 +CH$NAME: BI 665915 +CH$NAME: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N8O2 +CH$EXACT_MASS: 458.217872072 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)[C@](C)(C1CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C24H26N8O2/c1-24(19-8-9-19,18-6-4-15(5-7-18)16-10-26-23(25)27-11-16)22-29-21(34-30-22)17-12-28-32(13-17)14-20(33)31(2)3/h4-7,10-13,19H,8-9,14H2,1-3H3,(H2,25,26,27)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:66764813 +CH$LINK: INCHIKEY QGPXEIMWTKWHMH-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.927 min +MS$FOCUSED_ION: BASE_PEAK 459.2247 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-053i-0790400000-8080a8857ceeabed07f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0601 C4H8NO+ 1 86.06 1.2 + 96.0554 C4H6N3+ 1 96.0556 -2.59 + 155.0856 C12H11+ 1 155.0855 0.49 + 169.076 C11H9N2+ 1 169.076 -0.05 + 169.1015 C13H13+ 1 169.1012 1.9 + 180.0767 C8H10N3O2+ 1 180.0768 -0.11 + 182.0712 C11H8N3+ 1 182.0713 -0.44 + 184.0867 C11H10N3+ 1 184.0869 -1.41 + 196.0869 C12H10N3+ 1 196.0869 -0.14 + 196.1118 C14H14N+ 1 196.1121 -1.57 + 210.1026 C13H12N3+ 1 210.1026 0.19 + 211.1232 C14H15N2+ 1 211.123 0.84 + 221.1074 C15H13N2+ 1 221.1073 0.36 + 223.1109 C14H13N3+ 2 223.1104 2.31 + 238.1339 C15H16N3+ 1 238.1339 -0.02 + 239.1358 C8H15N8O+ 1 239.1363 -2.08 + 263.1294 C18H17NO+ 2 263.1305 -4.01 + 281.1404 C16H17N4O+ 2 281.1397 2.66 + 459.2253 C24H27N8O2+ 1 459.2251 0.32 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 86.0601 10889578 31 + 96.0554 5347301.5 15 + 155.0856 4191350.2 11 + 169.076 6654278.5 18 + 169.1015 3245239.2 9 + 180.0767 318061248 906 + 182.0712 7598401 21 + 184.0867 5698532.5 16 + 196.0869 55290912 157 + 196.1118 18736958 53 + 210.1026 14850970 42 + 211.1232 7202997.5 20 + 221.1074 2704353 7 + 223.1109 5018842.5 14 + 238.1339 350699424 999 + 239.1358 18296022 52 + 263.1294 84310536 240 + 281.1404 4269324.5 12 + 459.2253 237806640 677 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012803.txt b/Eawag/MSBNK-Eawag-EQ10012803.txt new file mode 100644 index 00000000000..e6cc9dbf1a7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012803.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ10012803 +RECORD_TITLE: BI_665915; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100128 +CH$NAME: BI_665915 +CH$NAME: BI 665915 +CH$NAME: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N8O2 +CH$EXACT_MASS: 458.217872072 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)[C@](C)(C1CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C24H26N8O2/c1-24(19-8-9-19,18-6-4-15(5-7-18)16-10-26-23(25)27-11-16)22-29-21(34-30-22)17-12-28-32(13-17)14-20(33)31(2)3/h4-7,10-13,19H,8-9,14H2,1-3H3,(H2,25,26,27)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:66764813 +CH$LINK: INCHIKEY QGPXEIMWTKWHMH-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.927 min +MS$FOCUSED_ION: BASE_PEAK 459.2247 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001r-2930000000-cebd1dc8898e1a42d2b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 0.2 + 67.0542 C5H7+ 1 67.0542 -0.36 + 82.0285 C4H4NO+ 1 82.0287 -3.38 + 82.0398 C3H4N3+ 1 82.04 -1.74 + 86.06 C4H8NO+ 1 86.06 -0.57 + 96.0555 C4H6N3+ 1 96.0556 -0.92 + 108.0558 C5H6N3+ 1 108.0556 1.61 + 125.0706 C6H9N2O+ 1 125.0709 -2.65 + 147.0918 C9H11N2+ 1 147.0917 0.86 + 155.0859 C12H11+ 1 155.0855 2.16 + 167.0863 C13H11+ 1 167.0855 4.45 + 168.0809 C12H10N+ 1 168.0808 0.73 + 169.0755 C11H9N2+ 1 169.076 -3.03 + 169.1016 C13H13+ 1 169.1012 2.26 + 180.0767 C8H10N3O2+ 1 180.0768 -0.2 + 184.0863 C11H10N3+ 1 184.0869 -3.48 + 196.087 C12H10N3+ 1 196.0869 0.49 + 196.112 C14H14N+ 1 196.1121 -0.16 + 210.1025 C13H12N3+ 1 210.1026 -0.17 + 211.1232 C14H15N2+ 1 211.123 0.91 + 221.1076 C15H13N2+ 1 221.1073 1.05 + 222.1027 C14H12N3+ 1 222.1026 0.38 + 223.1106 C14H13N3+ 1 223.1104 0.94 + 236.1183 C15H14N3+ 1 236.1182 0.53 + 238.134 C15H16N3+ 1 238.1339 0.42 + 239.1372 C8H15N8O+ 2 239.1363 3.48 + 263.1292 C18H17NO+ 2 263.1305 -4.94 + 459.2252 C24H27N8O2+ 1 459.2251 0.05 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 58.0651 22891596 58 + 67.0542 5651811.5 14 + 82.0285 2330521.5 5 + 82.0398 6240497 15 + 86.06 98205296 250 + 96.0555 2581390 6 + 108.0558 3169464.2 8 + 125.0706 7158239 18 + 147.0918 2504827.2 6 + 155.0859 7455280.5 19 + 167.0863 2458890 6 + 168.0809 2072281.1 5 + 169.0755 14444822 36 + 169.1016 12106405 30 + 180.0767 391255616 999 + 184.0863 12037900 30 + 196.087 52632528 134 + 196.112 27053616 69 + 210.1025 18504534 47 + 211.1232 18589670 47 + 221.1076 4967868 12 + 222.1027 4647083 11 + 223.1106 20969116 53 + 236.1183 5070503.5 12 + 238.134 125285984 319 + 239.1372 8792187 22 + 263.1292 24102920 61 + 459.2252 3906047.8 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012804.txt b/Eawag/MSBNK-Eawag-EQ10012804.txt new file mode 100644 index 00000000000..411ce5b400e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012804.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ10012804 +RECORD_TITLE: BI_665915; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100128 +CH$NAME: BI_665915 +CH$NAME: BI 665915 +CH$NAME: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N8O2 +CH$EXACT_MASS: 458.217872072 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)[C@](C)(C1CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C24H26N8O2/c1-24(19-8-9-19,18-6-4-15(5-7-18)16-10-26-23(25)27-11-16)22-29-21(34-30-22)17-12-28-32(13-17)14-20(33)31(2)3/h4-7,10-13,19H,8-9,14H2,1-3H3,(H2,25,26,27)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:66764813 +CH$LINK: INCHIKEY QGPXEIMWTKWHMH-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.927 min +MS$FOCUSED_ION: BASE_PEAK 459.2247 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0019-9840000000-59bbbd4fa515f580d71d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.19 + 67.0544 C5H7+ 1 67.0542 2.03 + 82.0287 C4H4NO+ 1 82.0287 -0.03 + 82.0399 C3H4N3+ 1 82.04 -1.09 + 86.06 C4H8NO+ 1 86.06 -0.57 + 96.0557 C4H6N3+ 1 96.0556 0.35 + 108.0554 C5H6N3+ 1 108.0556 -1.64 + 125.0706 C6H9N2O+ 1 125.0709 -2.34 + 141.0699 C11H9+ 1 141.0699 0.22 + 155.0859 C12H11+ 1 155.0855 2.45 + 168.0803 C12H10N+ 1 168.0808 -2.53 + 169.0762 C11H9N2+ 1 169.076 0.85 + 169.1015 C13H13+ 1 169.1012 1.63 + 179.086 C14H11+ 1 179.0855 2.44 + 180.0767 C8H10N3O2+ 1 180.0768 -0.37 + 184.0872 C11H10N3+ 1 184.0869 1.74 + 194.096 C14H12N+ 1 194.0964 -2.32 + 195.0924 C13H11N2+ 1 195.0917 3.82 + 196.0872 C12H10N3+ 1 196.0869 1.42 + 196.112 C14H14N+ 1 196.1121 -0.63 + 208.0874 C13H10N3+ 2 208.0869 2.44 + 210.1028 C13H12N3+ 1 210.1026 1.06 + 211.1234 C14H15N2+ 1 211.123 2.14 + 221.1081 C15H13N2+ 1 221.1073 3.4 + 222.1027 C14H12N3+ 1 222.1026 0.73 + 223.11 C14H13N3+ 1 223.1104 -1.86 + 236.1183 C15H14N3+ 1 236.1182 0.27 + 238.1337 C15H16N3+ 1 238.1339 -0.54 + 249.114 C15H13N4+ 2 249.1135 2.03 + 263.1308 C18H17NO+ 1 263.1305 1.32 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 58.0651 75115336 350 + 67.0544 7242433 33 + 82.0287 4759591.5 22 + 82.0399 5158955 24 + 86.06 214020176 999 + 96.0557 2628318.2 12 + 108.0554 3399189.5 15 + 125.0706 8509631 39 + 141.0699 4540292.5 21 + 155.0859 5406704.5 25 + 168.0803 5405274.5 25 + 169.0762 12229074 57 + 169.1015 16764494 78 + 179.086 4059218.2 18 + 180.0767 173992800 812 + 184.0872 14270740 66 + 194.096 13011848 60 + 195.0924 4922495.5 22 + 196.0872 30097430 140 + 196.112 9653016 45 + 208.0874 7660243.5 35 + 210.1028 10396490 48 + 211.1234 10078642 47 + 221.1081 2329503.8 10 + 222.1027 15383336 71 + 223.11 28479984 132 + 236.1183 11223772 52 + 238.1337 50131280 234 + 249.114 2410576.5 11 + 263.1308 2863420.2 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012805.txt b/Eawag/MSBNK-Eawag-EQ10012805.txt new file mode 100644 index 00000000000..d5ca3dabf81 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012805.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Eawag-EQ10012805 +RECORD_TITLE: BI_665915; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100128 +CH$NAME: BI_665915 +CH$NAME: BI 665915 +CH$NAME: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N8O2 +CH$EXACT_MASS: 458.217872072 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)[C@](C)(C1CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C24H26N8O2/c1-24(19-8-9-19,18-6-4-15(5-7-18)16-10-26-23(25)27-11-16)22-29-21(34-30-22)17-12-28-32(13-17)14-20(33)31(2)3/h4-7,10-13,19H,8-9,14H2,1-3H3,(H2,25,26,27)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:66764813 +CH$LINK: INCHIKEY QGPXEIMWTKWHMH-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.927 min +MS$FOCUSED_ION: BASE_PEAK 459.2247 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-052r-9430000000-ebbd9a1643acde5a3916 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 0.2 + 67.0544 C5H7+ 1 67.0542 2.37 + 80.0131 C4H2NO+ 1 80.0131 -0.31 + 82.0287 C4H4NO+ 1 82.0287 -0.77 + 82.0401 C3H4N3+ 1 82.04 1.98 + 86.06 C4H8NO+ 1 86.06 -0.04 + 95.024 C4H3N2O+ 1 95.024 0.32 + 108.0554 C5H6N3+ 1 108.0556 -2.14 + 115.0543 C9H7+ 1 115.0542 0.31 + 125.0713 C6H9N2O+ 1 125.0709 2.72 + 128.0621 C10H8+ 1 128.0621 0 + 129.0701 C10H9+ 1 129.0699 1.55 + 141.0697 C11H9+ 1 141.0699 -1.29 + 154.0645 C11H8N+ 1 154.0651 -4.36 + 154.078 C12H10+ 1 154.0777 2.06 + 155.0604 C10H7N2+ 1 155.0604 -0.07 + 155.0854 C12H11+ 1 155.0855 -0.99 + 166.0652 C12H8N+ 1 166.0651 0.71 + 167.0864 C13H11+ 1 167.0855 5 + 168.0811 C12H10N+ 1 168.0808 1.91 + 169.1012 C13H13+ 1 169.1012 -0.08 + 180.0771 C8H10N3O2+ 1 180.0768 1.84 + 182.0839 C12H10N2+ 1 182.0838 0.55 + 184.087 C11H10N3+ 1 184.0869 0.5 + 194.097 C14H12N+ 1 194.0964 3.18 + 195.0912 C13H11N2+ 1 195.0917 -2.51 + 208.0867 C13H10N3+ 1 208.0869 -0.86 + 210.1031 C13H12N3+ 2 210.1026 2.37 + 211.1226 C14H15N2+ 1 211.123 -1.69 + 222.1028 C14H12N3+ 2 222.1026 1.14 + 224.1184 C14H14N3+ 1 224.1182 0.95 + 236.1191 C15H14N3+ 2 236.1182 3.7 + 238.1342 C15H16N3+ 2 238.1339 1.19 + 249.1134 C15H13N4+ 1 249.1135 -0.3 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 58.0651 143279376 892 + 67.0544 5080126.5 31 + 80.0131 2203732 13 + 82.0287 6775279 42 + 82.0401 2404341.2 14 + 86.06 160302384 999 + 95.024 2120562 13 + 108.0554 3093834.5 19 + 115.0543 4555437 28 + 125.0713 3067908.8 19 + 128.0621 3086140 19 + 129.0701 2908315.5 18 + 141.0697 10944298 68 + 154.0645 2813054.2 17 + 154.078 9482993 59 + 155.0604 3654017 22 + 155.0854 3831303.8 23 + 166.0652 3733979.8 23 + 167.0864 5145686.5 32 + 168.0811 5509281 34 + 169.1012 11173243 69 + 180.0771 37909988 236 + 182.0839 6207758.5 38 + 184.087 11660713 72 + 194.097 10912204 68 + 195.0912 9159538 57 + 208.0867 12524375 78 + 210.1031 5088352 31 + 211.1226 3728006.8 23 + 222.1028 28837512 179 + 224.1184 15689670 97 + 236.1191 16133129 100 + 238.1342 26162422 163 + 249.1134 7999975 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012806.txt b/Eawag/MSBNK-Eawag-EQ10012806.txt new file mode 100644 index 00000000000..3cd953f7a3b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012806.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Eawag-EQ10012806 +RECORD_TITLE: BI_665915; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100128 +CH$NAME: BI_665915 +CH$NAME: BI 665915 +CH$NAME: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N8O2 +CH$EXACT_MASS: 458.217872072 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)[C@](C)(C1CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C24H26N8O2/c1-24(19-8-9-19,18-6-4-15(5-7-18)16-10-26-23(25)27-11-16)22-29-21(34-30-22)17-12-28-32(13-17)14-20(33)31(2)3/h4-7,10-13,19H,8-9,14H2,1-3H3,(H2,25,26,27)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:66764813 +CH$LINK: INCHIKEY QGPXEIMWTKWHMH-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.927 min +MS$FOCUSED_ION: BASE_PEAK 459.2247 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9620000000-354b423fb5d89b06bf2c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 0.14 + 65.0386 C5H5+ 1 65.0386 0.09 + 67.0543 C5H7+ 1 67.0542 0.66 + 80.0132 C4H2NO+ 1 80.0131 1.41 + 82.0289 C4H4NO+ 1 82.0287 2.02 + 86.06 C4H8NO+ 1 86.06 -0.04 + 108.056 C5H6N3+ 1 108.0556 3.58 + 115.0541 C9H7+ 1 115.0542 -0.81 + 127.054 C10H7+ 1 127.0542 -1.39 + 128.0622 C10H8+ 1 128.0621 0.83 + 129.07 C10H9+ 1 129.0699 0.96 + 130.0653 C9H8N+ 1 130.0651 0.98 + 140.0494 C10H6N+ 1 140.0495 -0.42 + 141.0701 C11H9+ 1 141.0699 1.84 + 145.064 C8H7N3+ 1 145.0634 4.11 + 152.0623 C12H8+ 1 152.0621 1.56 + 153.0704 C12H9+ 1 153.0699 3.35 + 155.0597 C10H7N2+ 1 155.0604 -4.1 + 155.0862 C12H11+ 1 155.0855 4.52 + 157.0758 C10H9N2+ 1 157.076 -1.4 + 165.0706 C13H9+ 1 165.0699 4.19 + 167.0722 C12H9N+ 1 167.073 -4.67 + 168.0805 C12H10N+ 1 168.0808 -1.54 + 169.0766 C11H9N2+ 1 169.076 3.29 + 169.1016 C13H13+ 1 169.1012 2.44 + 178.0648 C13H8N+ 1 178.0651 -1.91 + 180.0802 C13H10N+ 1 180.0808 -3.47 + 181.0763 C12H9N2+ 1 181.076 1.55 + 182.084 C12H10N2+ 1 182.0838 0.97 + 184.0871 C11H10N3+ 1 184.0869 0.75 + 194.0963 C14H12N+ 1 194.0964 -0.59 + 195.0916 C13H11N2+ 1 195.0917 -0.4 + 196.0865 C12H10N3+ 1 196.0869 -2 + 208.0874 C13H10N3+ 2 208.0869 2.37 + 211.1235 C14H15N2+ 1 211.123 2.29 + 222.1027 C14H12N3+ 1 222.1026 0.52 + 224.1182 C14H14N3+ 1 224.1182 -0.21 + 236.118 C15H14N3+ 1 236.1182 -0.83 + 238.1342 C15H16N3+ 2 238.1339 1.19 + 249.114 C15H13N4+ 2 249.1135 2.15 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 58.0651 178069616 999 + 65.0386 1948443.6 10 + 67.0543 5702381 31 + 80.0132 3695751 20 + 82.0289 5846004 32 + 86.06 77282344 433 + 108.056 1713552.4 9 + 115.0541 13767200 77 + 127.054 4448847 24 + 128.0622 6964333 39 + 129.07 4588544 25 + 130.0653 2112003 11 + 140.0494 4502114 25 + 141.0701 13688720 76 + 145.064 2329921.8 13 + 152.0623 7104042.5 39 + 153.0704 12694867 71 + 155.0597 9863832 55 + 155.0862 2213056.8 12 + 157.0758 2562044.2 14 + 165.0706 4768982 26 + 167.0722 9180401 51 + 168.0805 6009656 33 + 169.0766 5778784.5 32 + 169.1016 4908770.5 27 + 178.0648 3672012.8 20 + 180.0802 16281575 91 + 181.0763 5245577.5 29 + 182.084 5720302.5 32 + 184.0871 8113214 45 + 194.0963 5995803 33 + 195.0916 11278716 63 + 196.0865 14865922 83 + 208.0874 11623131 65 + 211.1235 1901243.1 10 + 222.1027 28905658 162 + 224.1182 13534701 75 + 236.118 9207949 51 + 238.1342 13550813 76 + 249.114 9155981 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012807.txt b/Eawag/MSBNK-Eawag-EQ10012807.txt new file mode 100644 index 00000000000..ae320f30784 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012807.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Eawag-EQ10012807 +RECORD_TITLE: BI_665915; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100128 +CH$NAME: BI_665915 +CH$NAME: BI 665915 +CH$NAME: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N8O2 +CH$EXACT_MASS: 458.217872072 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)[C@](C)(C1CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C24H26N8O2/c1-24(19-8-9-19,18-6-4-15(5-7-18)16-10-26-23(25)27-11-16)22-29-21(34-30-22)17-12-28-32(13-17)14-20(33)31(2)3/h4-7,10-13,19H,8-9,14H2,1-3H3,(H2,25,26,27)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:66764813 +CH$LINK: INCHIKEY QGPXEIMWTKWHMH-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.927 min +MS$FOCUSED_ION: BASE_PEAK 459.2247 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-7910000000-5d1e48b41249bc52ba25 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0183 C3H2N+ 1 52.0182 2.81 + 53.0387 C4H5+ 1 53.0386 1.91 + 58.0651 C3H8N+ 1 58.0651 0.07 + 65.0385 C5H5+ 1 65.0386 -0.62 + 67.0291 C3H3N2+ 1 67.0291 0.74 + 67.0545 C5H7+ 1 67.0542 3.51 + 80.013 C4H2NO+ 1 80.0131 -0.78 + 81.0448 C4H5N2+ 1 81.0447 0.89 + 82.0286 C4H4NO+ 1 82.0287 -2.17 + 86.06 C4H8NO+ 1 86.06 -0.66 + 91.0542 C7H7+ 1 91.0542 -0.5 + 115.0541 C9H7+ 1 115.0542 -0.81 + 127.0539 C10H7+ 1 127.0542 -2.23 + 128.0495 C9H6N+ 1 128.0495 -0.1 + 128.0623 C10H8+ 1 128.0621 1.67 + 129.0699 C10H9+ 1 129.0699 0.48 + 130.0652 C9H8N+ 1 130.0651 0.75 + 139.0543 C11H7+ 1 139.0542 0.31 + 140.0494 C10H6N+ 1 140.0495 -0.31 + 140.0617 C11H8+ 1 140.0621 -2.51 + 141.0696 C11H9+ 1 141.0699 -2.27 + 145.065 C10H9O+ 1 145.0648 1.17 + 152.0623 C12H8+ 1 152.0621 1.86 + 153.0699 C12H9+ 1 153.0699 0.26 + 155.0599 C10H7N2+ 1 155.0604 -3.02 + 165.0702 C13H9+ 1 165.0699 1.97 + 166.0654 C12H8N+ 1 166.0651 1.63 + 167.0724 C12H9N+ 1 167.073 -3.39 + 168.0808 C12H10N+ 1 168.0808 0.1 + 171.0788 C10H9N3+ 1 171.0791 -1.52 + 177.0568 C13H7N+ 1 177.0573 -3.06 + 178.0643 C13H8N+ 1 178.0651 -4.91 + 181.0762 C12H9N2+ 1 181.076 0.71 + 195.0924 C13H11N2+ 1 195.0917 3.59 + 196.0891 C14H12O+ 1 196.0883 4.07 + 205.0769 C14H9N2+ 1 205.076 4.43 + 208.0872 C13H10N3+ 2 208.0869 1.49 + 222.1025 C14H12N3+ 1 222.1026 -0.3 + 249.1139 C15H13N4+ 2 249.1135 1.78 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 52.0183 3418891.2 21 + 53.0387 2706577.8 17 + 58.0651 156788080 999 + 65.0385 2635331.8 16 + 67.0291 2782239 17 + 67.0545 1710382.9 10 + 80.013 6971684.5 44 + 81.0448 1804010.1 11 + 82.0286 2181532.8 13 + 86.06 7467208 47 + 91.0542 2265241.2 14 + 115.0541 33101084 210 + 127.0539 11356375 72 + 128.0495 6754444.5 43 + 128.0623 15633207 99 + 129.0699 5129279.5 32 + 130.0652 4770036 30 + 139.0543 9191508 58 + 140.0494 10102670 64 + 140.0617 3079143.8 19 + 141.0696 8852692 56 + 145.065 3804959.2 24 + 152.0623 19123686 121 + 153.0699 21665586 138 + 155.0599 9784525 62 + 165.0702 6664175.5 42 + 166.0654 7052605 44 + 167.0724 8898620 56 + 168.0808 5090406 32 + 171.0788 2973125.5 18 + 177.0568 3543293.8 22 + 178.0643 14904652 94 + 181.0762 6035849 38 + 195.0924 5561909.5 35 + 196.0891 8706844 55 + 205.0769 3960645.5 25 + 208.0872 4913212 31 + 222.1025 15668074 99 + 249.1139 3066384.5 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012808.txt b/Eawag/MSBNK-Eawag-EQ10012808.txt new file mode 100644 index 00000000000..4e1fd307ad3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012808.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-Eawag-EQ10012808 +RECORD_TITLE: BI_665915; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100128 +CH$NAME: BI_665915 +CH$NAME: BI 665915 +CH$NAME: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N8O2 +CH$EXACT_MASS: 458.217872072 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)[C@](C)(C1CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C24H26N8O2/c1-24(19-8-9-19,18-6-4-15(5-7-18)16-10-26-23(25)27-11-16)22-29-21(34-30-22)17-12-28-32(13-17)14-20(33)31(2)3/h4-7,10-13,19H,8-9,14H2,1-3H3,(H2,25,26,27)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:66764813 +CH$LINK: INCHIKEY QGPXEIMWTKWHMH-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.927 min +MS$FOCUSED_ION: BASE_PEAK 459.2247 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-5900000000-fc915065ab47212d3c45 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 2 + 52.0182 C3H2N+ 1 52.0182 0.1 + 53.0022 C3HO+ 1 53.0022 -0.09 + 53.0386 C4H5+ 1 53.0386 0.69 + 58.0651 C3H8N+ 1 58.0651 -0.06 + 65.0386 C5H5+ 1 65.0386 0.44 + 67.0291 C3H3N2+ 1 67.0291 0.63 + 75.023 C6H3+ 1 75.0229 1.2 + 77.0385 C6H5+ 1 77.0386 -1.4 + 80.0131 C4H2NO+ 1 80.0131 0.08 + 89.0386 C7H5+ 1 89.0386 0.27 + 91.0544 C7H7+ 1 91.0542 1.68 + 95.0494 C6H7O+ 1 95.0491 2.58 + 101.0389 C8H5+ 1 101.0386 3.26 + 102.0461 C8H6+ 1 102.0464 -2.81 + 103.0542 C8H7+ 1 103.0542 -0.7 + 113.0384 C9H5+ 1 113.0386 -1.6 + 115.0541 C9H7+ 1 115.0542 -0.75 + 116.0493 C8H6N+ 1 116.0495 -1.69 + 125.039 C10H5+ 1 125.0386 3.14 + 126.0465 C10H6+ 1 126.0464 0.52 + 127.0542 C10H7+ 1 127.0542 -0.37 + 128.0493 C9H6N+ 1 128.0495 -1.41 + 128.0621 C10H8+ 1 128.0621 0.48 + 130.0648 C9H8N+ 1 130.0651 -2.54 + 139.0544 C11H7+ 1 139.0542 1.52 + 140.0491 C10H6N+ 1 140.0495 -3.04 + 140.0614 C11H8+ 1 140.0621 -4.69 + 141.0698 C11H9+ 1 141.0699 -0.21 + 145.0648 C10H9O+ 1 145.0648 -0.09 + 151.0545 C12H7+ 1 151.0542 1.96 + 152.0492 C11H6N+ 1 152.0495 -2.14 + 152.0624 C12H8+ 1 152.0621 2.36 + 153.07 C12H9+ 1 153.0699 0.76 + 154.0646 C11H8N+ 1 154.0651 -3.47 + 155.0605 C10H7N2+ 1 155.0604 1.01 + 165.0706 C13H9+ 1 165.0699 4.65 + 166.0654 C12H8N+ 1 166.0651 1.72 + 167.0733 C12H9N+ 1 167.073 2.18 + 169.0646 C12H9O+ 1 169.0648 -0.84 + 177.057 C13H7N+ 1 177.0573 -1.85 + 178.0657 C13H8N+ 1 178.0651 3.06 + 205.0759 C14H9N2+ 1 205.076 -0.55 + 222.1027 C14H12N3+ 1 222.1026 0.59 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 51.023 3174597.2 29 + 52.0182 7234683 66 + 53.0022 2713955.2 24 + 53.0386 3338490.8 30 + 58.0651 109302144 999 + 65.0386 5844388 53 + 67.0291 1659306.5 15 + 75.023 3671512.5 33 + 77.0385 9751286 89 + 80.0131 5827192.5 53 + 89.0386 6608811.5 60 + 91.0544 3957222 36 + 95.0494 5438962.5 49 + 101.0389 2485423.5 22 + 102.0461 5643708 51 + 103.0542 5329130.5 48 + 113.0384 3015345.8 27 + 115.0541 41660264 380 + 116.0493 2769165 25 + 125.039 2581731.2 23 + 126.0465 3237157.2 29 + 127.0542 16192696 147 + 128.0493 4678976.5 42 + 128.0621 21727408 198 + 130.0648 3813660 34 + 139.0544 14148335 129 + 140.0491 12986147 118 + 140.0614 2567658.5 23 + 141.0698 5721714 52 + 145.0648 6781147 61 + 151.0545 8991449 82 + 152.0492 4829477 44 + 152.0624 29754916 271 + 153.07 15352778 140 + 154.0646 8601220 78 + 155.0605 7403661.5 67 + 165.0706 7720327.5 70 + 166.0654 5600731 51 + 167.0733 6232772 56 + 169.0646 6273251.5 57 + 177.057 4966260 45 + 178.0657 10191832 93 + 205.0759 2372990.2 21 + 222.1027 2220618.2 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012809.txt b/Eawag/MSBNK-Eawag-EQ10012809.txt new file mode 100644 index 00000000000..6b306549f92 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012809.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Eawag-EQ10012809 +RECORD_TITLE: BI_665915; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100128 +CH$NAME: BI_665915 +CH$NAME: BI 665915 +CH$NAME: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H26N8O2 +CH$EXACT_MASS: 458.217872072 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=NC(=NO1)[C@](C)(C1CC1)C1=CC=C(C=C1)C1=CN=C(N)N=C1 +CH$IUPAC: InChI=1S/C24H26N8O2/c1-24(19-8-9-19,18-6-4-15(5-7-18)16-10-26-23(25)27-11-16)22-29-21(34-30-22)17-12-28-32(13-17)14-20(33)31(2)3/h4-7,10-13,19H,8-9,14H2,1-3H3,(H2,25,26,27)/t24-/m0/s1 +CH$LINK: PUBCHEM CID:66764813 +CH$LINK: INCHIKEY QGPXEIMWTKWHMH-DEOSSOPVSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.927 min +MS$FOCUSED_ION: BASE_PEAK 459.2247 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0py0-5900000000-4e286692b04b9cb6395d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.4 + 52.0183 C3H2N+ 1 52.0182 1.71 + 53.0021 C3HO+ 1 53.0022 -1.89 + 53.0386 C4H5+ 1 53.0386 0.18 + 58.0651 C3H8N+ 1 58.0651 -0.12 + 65.0386 C5H5+ 1 65.0386 0.09 + 75.0231 C6H3+ 1 75.0229 1.71 + 77.0385 C6H5+ 1 77.0386 -1 + 89.0387 C7H5+ 1 89.0386 1.55 + 91.0543 C7H7+ 1 91.0542 1.09 + 95.0491 C6H7O+ 1 95.0491 -0.39 + 101.0384 C8H5+ 1 101.0386 -2.1 + 102.0466 C8H6+ 1 102.0464 2.42 + 103.0542 C8H7+ 1 103.0542 -0.03 + 113.0386 C9H5+ 1 113.0386 -0.04 + 115.0542 C9H7+ 1 115.0542 -0.28 + 125.0384 C10H5+ 1 125.0386 -1.38 + 126.0464 C10H6+ 1 126.0464 0.1 + 127.0544 C10H7+ 1 127.0542 1.25 + 128.0497 C9H6N+ 1 128.0495 1.93 + 128.0621 C10H8+ 1 128.0621 0.6 + 139.0543 C11H7+ 1 139.0542 0.2 + 140.0496 C10H6N+ 1 140.0495 1.21 + 145.0649 C10H9O+ 1 145.0648 0.75 + 151.054 C12H7+ 1 151.0542 -1.18 + 152.0491 C11H6N+ 1 152.0495 -2.74 + 152.0622 C12H8+ 1 152.0621 0.95 + 153.0701 C12H9+ 1 153.0699 1.46 + 155.0598 C10H7N2+ 1 155.0604 -3.81 + 164.0495 C12H6N+ 1 164.0495 -0.06 + 165.0697 C13H9+ 1 165.0699 -0.89 + 166.065 C12H8N+ 1 166.0651 -0.85 + 167.0732 C12H9N+ 1 167.073 1.45 + 169.0643 C12H9O+ 2 169.0648 -3.1 + 177.0577 C13H7N+ 1 177.0573 2.03 + 178.0647 C13H8N+ 1 178.0651 -2.25 + 179.0607 C12H7N2+ 1 179.0604 1.71 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 51.023 5364990.5 89 + 52.0183 8902537 148 + 53.0021 3136390.5 52 + 53.0386 4034643.5 67 + 58.0651 60071880 999 + 65.0386 9082796 151 + 75.0231 11188243 186 + 77.0385 12745060 211 + 89.0387 15903098 264 + 91.0543 6631851.5 110 + 95.0491 13976954 232 + 101.0384 2236785 37 + 102.0466 13117494 218 + 103.0542 3355316.2 55 + 113.0386 7168764.5 119 + 115.0542 36109784 600 + 125.0384 5350330.5 88 + 126.0464 9974907 165 + 127.0544 11386554 189 + 128.0497 3946355 65 + 128.0621 17068736 283 + 139.0543 17949174 298 + 140.0496 9013517 149 + 145.0649 6983222.5 116 + 151.054 6857114 114 + 152.0491 2467903 41 + 152.0622 37330216 620 + 153.0701 5722937 95 + 155.0598 8185929.5 136 + 164.0495 7408374 123 + 165.0697 6385730.5 106 + 166.065 4348608 72 + 167.0732 2978310.8 49 + 169.0643 11068203 184 + 177.0577 6332059.5 105 + 178.0647 2632979.5 43 + 179.0607 5993434 99 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012901.txt b/Eawag/MSBNK-Eawag-EQ10012901.txt new file mode 100644 index 00000000000..7332d9565ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012901.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10012901 +RECORD_TITLE: BI_1002494; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100129 +CH$NAME: BI_1002494 +CH$NAME: (R)-4-((R)-1-((7-(3,4,5-Trimethoxyphenyl)-1,6-naphthyridin-5-yl)oxy)ethyl)pyrrolidin-2-one +CH$NAME: (4R)-4-[(1R)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15-/m1/s1 +CH$LINK: PUBCHEM CID:57404068 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-UKRRQHHQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.036 min +MS$FOCUSED_ION: BASE_PEAK 424.1863 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000900000-cf6981d2fc4790dcfed8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 313.1182 C17H17N2O4+ 1 313.1183 -0.13 + 424.1866 C23H26N3O5+ 1 424.1867 -0.31 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 313.1182 67161272 60 + 424.1866 1102853632 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012902.txt b/Eawag/MSBNK-Eawag-EQ10012902.txt new file mode 100644 index 00000000000..1dead491b6a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012902.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ10012902 +RECORD_TITLE: BI_1002494; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100129 +CH$NAME: BI_1002494 +CH$NAME: (R)-4-((R)-1-((7-(3,4,5-Trimethoxyphenyl)-1,6-naphthyridin-5-yl)oxy)ethyl)pyrrolidin-2-one +CH$NAME: (4R)-4-[(1R)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15-/m1/s1 +CH$LINK: PUBCHEM CID:57404068 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-UKRRQHHQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.036 min +MS$FOCUSED_ION: BASE_PEAK 424.1863 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0009100000-0a9e12750b3d296aaf40 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 112.0757 C6H10NO+ 1 112.0757 0.4 + 252.0892 C15H12N2O2+ 1 252.0893 -0.7 + 298.0946 C16H14N2O4+ 1 298.0948 -0.67 + 313.1181 C17H17N2O4+ 1 313.1183 -0.52 + 424.1865 C23H26N3O5+ 1 424.1867 -0.53 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 112.0757 5380371 5 + 252.0892 4231114 4 + 298.0946 9102461 9 + 313.1181 932103168 999 + 424.1865 138102992 148 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012903.txt b/Eawag/MSBNK-Eawag-EQ10012903.txt new file mode 100644 index 00000000000..2a45c5d6355 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012903.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10012903 +RECORD_TITLE: BI_1002494; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100129 +CH$NAME: BI_1002494 +CH$NAME: (R)-4-((R)-1-((7-(3,4,5-Trimethoxyphenyl)-1,6-naphthyridin-5-yl)oxy)ethyl)pyrrolidin-2-one +CH$NAME: (4R)-4-[(1R)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15-/m1/s1 +CH$LINK: PUBCHEM CID:57404068 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-UKRRQHHQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.036 min +MS$FOCUSED_ION: BASE_PEAK 424.1863 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0069000000-8ea033d8f43f73f7f1c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 112.076 C6H10NO+ 1 112.0757 3.13 + 223.086 C14H11N2O+ 1 223.0866 -2.45 + 251.0826 C15H11N2O2+ 1 251.0815 4.27 + 252.0892 C15H12N2O2+ 1 252.0893 -0.7 + 267.0766 C15H11N2O3+ 1 267.0764 0.85 + 279.0777 C16H11N2O3+ 1 279.0764 4.44 + 280.0839 C16H12N2O3+ 1 280.0842 -1.39 + 283.0712 C15H11N2O4+ 1 283.0713 -0.61 + 297.0869 C16H13N2O4+ 1 297.087 -0.32 + 298.0944 C16H14N2O4+ 1 298.0948 -1.38 + 313.1183 C17H17N2O4+ 1 313.1183 -0.03 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 112.076 2663536 4 + 223.086 3221700.2 5 + 251.0826 5000400 8 + 252.0892 188621952 318 + 267.0766 20852972 35 + 279.0777 10902282 18 + 280.0839 42514256 71 + 283.0712 90567688 153 + 297.0869 51268084 86 + 298.0944 30800380 52 + 313.1183 591345472 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012904.txt b/Eawag/MSBNK-Eawag-EQ10012904.txt new file mode 100644 index 00000000000..8767d6c9297 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012904.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ10012904 +RECORD_TITLE: BI_1002494; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100129 +CH$NAME: BI_1002494 +CH$NAME: (R)-4-((R)-1-((7-(3,4,5-Trimethoxyphenyl)-1,6-naphthyridin-5-yl)oxy)ethyl)pyrrolidin-2-one +CH$NAME: (4R)-4-[(1R)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15-/m1/s1 +CH$LINK: PUBCHEM CID:57404068 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-UKRRQHHQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.036 min +MS$FOCUSED_ION: BASE_PEAK 424.1863 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ul0-0090000000-a0a9c860a27c8fdc6d9e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 221.0705 C14H9N2O+ 1 221.0709 -2.02 + 222.0787 C14H10N2O+ 1 222.0788 -0.28 + 223.0866 C14H11N2O+ 1 223.0866 0.15 + 224.0943 C14H12N2O+ 1 224.0944 -0.73 + 237.0669 C14H9N2O2+ 1 237.0659 4.53 + 239.0817 C14H11N2O2+ 1 239.0815 0.88 + 251.0813 C15H11N2O2+ 1 251.0815 -0.84 + 252.0892 C15H12N2O2+ 1 252.0893 -0.4 + 254.0684 C14H10N2O3+ 1 254.0686 -0.94 + 255.0762 C14H11N2O3+ 1 255.0764 -0.74 + 267.0761 C15H11N2O3+ 1 267.0764 -1.21 + 268.0838 C15H12N2O3+ 1 268.0842 -1.82 + 269.0917 C15H13N2O3+ 1 269.0921 -1.51 + 279.0764 C16H11N2O3+ 1 279.0764 -0.04 + 280.0839 C16H12N2O3+ 1 280.0842 -1.28 + 283.0713 C15H11N2O4+ 1 283.0713 0.04 + 297.087 C16H13N2O4+ 1 297.087 -0.01 + 313.1181 C17H17N2O4+ 1 313.1183 -0.52 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 221.0705 5196808.5 21 + 222.0787 15063355 60 + 223.0866 60716428 245 + 224.0943 73262432 296 + 237.0669 2570901.8 10 + 239.0817 4514851.5 18 + 251.0813 24266648 98 + 252.0892 247124208 999 + 254.0684 6384742.5 25 + 255.0762 17326432 70 + 267.0761 35221452 142 + 268.0838 15439511 62 + 269.0917 26293328 106 + 279.0764 56622700 228 + 280.0839 13442433 54 + 283.0713 176006176 711 + 297.087 95029760 384 + 313.1181 65202864 263 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012905.txt b/Eawag/MSBNK-Eawag-EQ10012905.txt new file mode 100644 index 00000000000..48e2db6ea18 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012905.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ10012905 +RECORD_TITLE: BI_1002494; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100129 +CH$NAME: BI_1002494 +CH$NAME: (R)-4-((R)-1-((7-(3,4,5-Trimethoxyphenyl)-1,6-naphthyridin-5-yl)oxy)ethyl)pyrrolidin-2-one +CH$NAME: (4R)-4-[(1R)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15-/m1/s1 +CH$LINK: PUBCHEM CID:57404068 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-UKRRQHHQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.036 min +MS$FOCUSED_ION: BASE_PEAK 424.1863 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fl0-0090000000-f9348be737564bcfd261 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.0402 C8H5N2O+ 1 145.0396 3.94 + 184.0632 C11H8N2O+ 1 184.0631 0.2 + 194.0844 C13H10N2+ 1 194.0838 2.8 + 195.0918 C13H11N2+ 1 195.0917 0.54 + 197.071 C12H9N2O+ 1 197.0709 0.3 + 209.0703 C13H9N2O+ 1 209.0709 -3 + 210.078 C13H10N2O+ 1 210.0788 -3.56 + 212.0577 C12H8N2O2+ 1 212.058 -1.66 + 213.0658 C12H9N2O2+ 1 213.0659 -0.21 + 221.0705 C14H9N2O+ 1 221.0709 -2.15 + 222.0793 C14H10N2O+ 1 222.0788 2.47 + 223.0866 C14H11N2O+ 1 223.0866 -0.13 + 224.0943 C14H12N2O+ 1 224.0944 -0.66 + 225.0657 C13H9N2O2+ 1 225.0659 -0.47 + 226.0745 C13H10N2O2+ 1 226.0737 3.46 + 237.0654 C14H9N2O2+ 1 237.0659 -1.84 + 239.0457 C13H7N2O3+ 1 239.0451 2.57 + 239.0811 C14H11N2O2+ 1 239.0815 -1.87 + 251.0815 C15H11N2O2+ 1 251.0815 -0.17 + 252.0892 C15H12N2O2+ 1 252.0893 -0.4 + 254.0686 C14H10N2O3+ 1 254.0686 -0.09 + 255.0755 C14H11N2O3+ 1 255.0764 -3.55 + 257.0557 C13H9N2O4+ 1 257.0557 0.09 + 267.076 C15H11N2O3+ 1 267.0764 -1.55 + 268.084 C15H12N2O3+ 1 268.0842 -0.91 + 269.0918 C15H13N2O3+ 1 269.0921 -0.95 + 279.0765 C16H11N2O3+ 1 279.0764 0.29 + 281.056 C15H9N2O4+ 1 281.0557 0.99 + 283.0714 C15H11N2O4+ 1 283.0713 0.15 + 297.0873 C16H13N2O4+ 1 297.087 1.12 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 145.0402 1409699.4 7 + 184.0632 2490104.5 14 + 194.0844 5260029.5 29 + 195.0918 2898891 16 + 197.071 3476881.5 19 + 209.0703 3094514.2 17 + 210.078 8364505.5 47 + 212.0577 5141936 29 + 213.0658 4402952 24 + 221.0705 13233942 75 + 222.0793 11083236 62 + 223.0866 176197104 999 + 224.0943 54315156 307 + 225.0657 1964768.9 11 + 226.0745 10712207 60 + 237.0654 6792628 38 + 239.0457 4146519 23 + 239.0811 4906510.5 27 + 251.0815 38909156 220 + 252.0892 53673036 304 + 254.0686 31691062 179 + 255.0755 22915010 129 + 257.0557 5587847 31 + 267.076 29434622 166 + 268.084 5575427.5 31 + 269.0918 18531172 105 + 279.0765 42108696 238 + 281.056 36726416 208 + 283.0714 90652264 513 + 297.0873 48662768 275 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012906.txt b/Eawag/MSBNK-Eawag-EQ10012906.txt new file mode 100644 index 00000000000..338219b2451 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012906.txt @@ -0,0 +1,127 @@ +ACCESSION: MSBNK-Eawag-EQ10012906 +RECORD_TITLE: BI_1002494; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100129 +CH$NAME: BI_1002494 +CH$NAME: (R)-4-((R)-1-((7-(3,4,5-Trimethoxyphenyl)-1,6-naphthyridin-5-yl)oxy)ethyl)pyrrolidin-2-one +CH$NAME: (4R)-4-[(1R)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15-/m1/s1 +CH$LINK: PUBCHEM CID:57404068 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-UKRRQHHQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.036 min +MS$FOCUSED_ION: BASE_PEAK 424.1863 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0090000000-647b02f82421e2af59ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0443 C7H5N2+ 1 117.0447 -3.34 + 118.0525 C7H6N2+ 1 118.0525 -0.26 + 145.0394 C8H5N2O+ 1 145.0396 -1.42 + 171.0551 C10H7N2O+ 1 171.0553 -1.21 + 181.0761 C12H9N2+ 1 181.076 0.28 + 184.0631 C11H8N2O+ 1 184.0631 -0.21 + 193.0762 C13H9N2+ 1 193.076 0.91 + 194.0841 C13H10N2+ 1 194.0838 1.55 + 195.0912 C13H11N2+ 1 195.0917 -2.36 + 196.0765 C13H10NO+ 1 196.0757 4.16 + 197.0709 C12H9N2O+ 1 197.0709 -0.4 + 205.076 C14H9N2+ 1 205.076 -0.11 + 207.0555 C13H7N2O+ 1 207.0553 0.85 + 208.0635 C13H8N2O+ 1 208.0631 1.81 + 209.0712 C13H9N2O+ 1 209.0709 1.3 + 210.0788 C13H10N2O+ 1 210.0788 0.29 + 212.0574 C12H8N2O2+ 1 212.058 -2.96 + 213.0657 C12H9N2O2+ 1 213.0659 -0.92 + 221.0708 C14H9N2O+ 1 221.0709 -0.77 + 222.0793 C14H10N2O+ 1 222.0788 2.61 + 223.0866 C14H11N2O+ 1 223.0866 0.08 + 224.094 C14H12N2O+ 1 224.0944 -2.02 + 225.0664 C13H9N2O2+ 1 225.0659 2.38 + 226.0737 C13H10N2O2+ 1 226.0737 -0.12 + 227.0812 C13H11N2O2+ 1 227.0815 -1.25 + 236.0583 C14H8N2O2+ 1 236.058 1.11 + 237.0661 C14H9N2O2+ 1 237.0659 0.92 + 239.0453 C13H7N2O3+ 1 239.0451 0.72 + 239.0812 C14H11N2O2+ 1 239.0815 -1.42 + 251.0814 C15H11N2O2+ 1 251.0815 -0.23 + 252.0883 C15H12N2O2+ 1 252.0893 -4.21 + 253.061 C14H9N2O3+ 1 253.0608 0.92 + 254.0688 C14H10N2O3+ 1 254.0686 0.87 + 255.0763 C14H11N2O3+ 1 255.0764 -0.32 + 257.0564 C13H9N2O4+ 1 257.0557 2.83 + 265.0607 C15H9N2O3+ 1 265.0608 -0.2 + 267.0769 C15H11N2O3+ 1 267.0764 1.76 + 269.0921 C15H13N2O3+ 1 269.0921 0.3 + 279.0764 C16H11N2O3+ 1 279.0764 -0.15 + 281.0559 C15H9N2O4+ 1 281.0557 0.67 + 283.0715 C15H11N2O4+ 1 283.0713 0.47 + 297.0883 C16H13N2O4+ 2 297.087 4.51 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 117.0443 2956823.5 13 + 118.0525 2150686.2 10 + 145.0394 4357872.5 20 + 171.0551 1791727.8 8 + 181.0761 5934990 27 + 184.0631 17564448 82 + 193.0762 8840502 41 + 194.0841 7610931 35 + 195.0912 4770324 22 + 196.0765 2556647.8 11 + 197.0709 9132979 42 + 205.076 6641324.5 31 + 207.0555 3737629.8 17 + 208.0635 4396622.5 20 + 209.0712 10241869 47 + 210.0788 11927048 55 + 212.0574 19944692 93 + 213.0657 10014168 46 + 221.0708 24737656 115 + 222.0793 6006289.5 28 + 223.0866 213552640 999 + 224.094 15282266 71 + 225.0664 7680379 35 + 226.0737 47544200 222 + 227.0812 4048107.8 18 + 236.0583 4752156.5 22 + 237.0661 16854056 78 + 239.0453 10621857 49 + 239.0812 6419402 30 + 251.0814 31417578 146 + 252.0883 8350508.5 39 + 253.061 7416732 34 + 254.0688 47001304 219 + 255.0763 17667634 82 + 257.0564 8345718 39 + 265.0607 6390733 29 + 267.0769 27394070 128 + 269.0921 4227480 19 + 279.0764 17248894 80 + 281.0559 41424720 193 + 283.0715 31123456 145 + 297.0883 12495034 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012907.txt b/Eawag/MSBNK-Eawag-EQ10012907.txt new file mode 100644 index 00000000000..1e74a1f3252 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012907.txt @@ -0,0 +1,157 @@ +ACCESSION: MSBNK-Eawag-EQ10012907 +RECORD_TITLE: BI_1002494; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100129 +CH$NAME: BI_1002494 +CH$NAME: (R)-4-((R)-1-((7-(3,4,5-Trimethoxyphenyl)-1,6-naphthyridin-5-yl)oxy)ethyl)pyrrolidin-2-one +CH$NAME: (4R)-4-[(1R)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15-/m1/s1 +CH$LINK: PUBCHEM CID:57404068 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-UKRRQHHQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.036 min +MS$FOCUSED_ION: BASE_PEAK 424.1863 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-010s-0960000000-5e6eb138233829042ed8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 2.08 + 78.0337 C5H4N+ 1 78.0338 -1.39 + 90.0338 C6H4N+ 1 90.0338 -0.51 + 92.0496 C6H6N+ 1 92.0495 1.31 + 96.0444 C5H6NO+ 1 96.0444 -0.34 + 104.0497 C7H6N+ 1 104.0495 2.14 + 115.0542 C9H7+ 1 115.0542 -0.42 + 117.0449 C7H5N2+ 1 117.0447 1.36 + 118.0527 C7H6N2+ 1 118.0525 1.36 + 127.0546 C10H7+ 1 127.0542 2.69 + 129.057 C9H7N+ 1 129.0573 -1.98 + 130.0646 C9H8N+ 1 130.0651 -3.71 + 135.0551 C7H7N2O+ 1 135.0553 -1.41 + 140.0494 C10H6N+ 1 140.0495 -0.86 + 141.0571 C10H7N+ 1 141.0573 -1.27 + 142.0647 C10H8N+ 1 142.0651 -2.86 + 143.0601 C9H7N2+ 1 143.0604 -1.96 + 145.0397 C8H5N2O+ 1 145.0396 0.68 + 151.0544 C12H7+ 1 151.0542 0.95 + 152.049 C11H6N+ 1 152.0495 -3.14 + 152.0625 C12H8+ 1 152.0621 2.76 + 154.065 C11H8N+ 1 154.0651 -0.99 + 155.0603 C10H7N2+ 1 155.0604 -0.56 + 156.0678 C10H8N2+ 1 156.0682 -2.5 + 166.0656 C12H8N+ 1 166.0651 2.64 + 168.0676 C11H8N2+ 1 168.0682 -3.52 + 169.0766 C11H9N2+ 1 169.076 3.11 + 170.0599 C11H8NO+ 1 170.06 -0.81 + 171.0549 C10H7N2O+ 1 171.0553 -2.02 + 178.0654 C13H8N+ 1 178.0651 1.77 + 179.0596 C12H7N2+ 1 179.0604 -4.26 + 181.0758 C12H9N2+ 1 181.076 -1.23 + 182.0599 C12H8NO+ 1 182.06 -0.51 + 183.055 C11H7N2O+ 1 183.0553 -1.48 + 184.063 C11H8N2O+ 1 184.0631 -0.79 + 192.0678 C13H8N2+ 1 192.0682 -2.13 + 193.0762 C13H9N2+ 1 193.076 0.98 + 194.0835 C13H10N2+ 1 194.0838 -1.6 + 197.0708 C12H9N2O+ 1 197.0709 -0.63 + 205.0762 C14H9N2+ 1 205.076 0.64 + 207.0555 C13H7N2O+ 1 207.0553 1.22 + 208.0634 C13H8N2O+ 1 208.0631 1.44 + 209.0707 C13H9N2O+ 1 209.0709 -1.18 + 210.0782 C13H10N2O+ 1 210.0788 -2.47 + 212.0581 C12H8N2O2+ 1 212.058 0.14 + 213.0662 C12H9N2O2+ 1 213.0659 1.51 + 221.0712 C14H9N2O+ 1 221.0709 1.3 + 222.0792 C14H10N2O+ 1 222.0788 2.13 + 223.0865 C14H11N2O+ 1 223.0866 -0.4 + 225.0663 C13H9N2O2+ 1 225.0659 2.04 + 226.0735 C13H10N2O2+ 1 226.0737 -0.86 + 236.0588 C14H8N2O2+ 1 236.058 3.18 + 237.0661 C14H9N2O2+ 1 237.0659 1.12 + 239.046 C13H7N2O3+ 1 239.0451 3.53 + 254.0686 C14H10N2O3+ 1 254.0686 0.09 + 257.055 C13H9N2O4+ 1 257.0557 -2.75 + 281.0553 C15H9N2O4+ 1 281.0557 -1.29 +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. + 65.0387 2117459.8 38 + 78.0337 6247983.5 113 + 90.0338 4276889.5 77 + 92.0496 5053422.5 91 + 96.0444 5438928.5 98 + 104.0497 3485924.2 63 + 115.0542 1617004 29 + 117.0449 19113280 346 + 118.0527 4885477.5 88 + 127.0546 2271570 41 + 129.057 5432078.5 98 + 130.0646 2122151.2 38 + 135.0551 2286614.5 41 + 140.0494 4314414.5 78 + 141.0571 2270762.8 41 + 142.0647 2909357 52 + 143.0601 2259841 40 + 145.0397 6591928.5 119 + 151.0544 2388983.2 43 + 152.049 1909854 34 + 152.0625 4134904.2 74 + 154.065 12776011 231 + 155.0603 20659416 374 + 156.0678 18280678 331 + 166.0656 10042169 182 + 168.0676 5118958 92 + 169.0766 20603608 373 + 170.0599 4048697 73 + 171.0549 16146662 292 + 178.0654 4449179.5 80 + 179.0596 12636100 229 + 181.0758 22907702 415 + 182.0599 6119883.5 110 + 183.055 7470872 135 + 184.063 33697084 610 + 192.0678 7907391.5 143 + 193.0762 18505114 335 + 194.0835 3311292 60 + 197.0708 44939772 814 + 205.0762 16524032 299 + 207.0555 6887906 124 + 208.0634 13820150 250 + 209.0707 11827617 214 + 210.0782 2857915 51 + 212.0581 13317322 241 + 213.0662 3083582.5 55 + 221.0712 19772920 358 + 222.0792 3238793 58 + 223.0865 55096580 999 + 225.0663 17745580 321 + 226.0735 39516188 716 + 236.0588 4293066.5 77 + 237.0661 5426223.5 98 + 239.046 2576012 46 + 254.0686 3037171.5 55 + 257.055 2940595 53 + 281.0553 3605901 65 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012908.txt b/Eawag/MSBNK-Eawag-EQ10012908.txt new file mode 100644 index 00000000000..5975c9371df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012908.txt @@ -0,0 +1,173 @@ +ACCESSION: MSBNK-Eawag-EQ10012908 +RECORD_TITLE: BI_1002494; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100129 +CH$NAME: BI_1002494 +CH$NAME: (R)-4-((R)-1-((7-(3,4,5-Trimethoxyphenyl)-1,6-naphthyridin-5-yl)oxy)ethyl)pyrrolidin-2-one +CH$NAME: (4R)-4-[(1R)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15-/m1/s1 +CH$LINK: PUBCHEM CID:57404068 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-UKRRQHHQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.036 min +MS$FOCUSED_ION: BASE_PEAK 424.1863 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a6r-1900000000-35f5e6f7e84ba3d3e94b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.55 + 63.0229 C5H3+ 1 63.0229 -0.11 + 65.0386 C5H5+ 1 65.0386 -0.27 + 75.0228 C6H3+ 1 75.0229 -1.85 + 77.0386 C6H5+ 1 77.0386 -0.01 + 78.0337 C5H4N+ 1 78.0338 -1.59 + 79.0417 C5H5N+ 1 79.0417 0.41 + 89.0388 C7H5+ 1 89.0386 2.41 + 90.0337 C6H4N+ 1 90.0338 -1.78 + 91.0418 C6H5N+ 1 91.0417 1.29 + 92.0494 C6H6N+ 1 92.0495 -0.76 + 95.0492 C6H7O+ 1 95.0491 0.5 + 96.0444 C5H6NO+ 1 96.0444 -0.1 + 102.0464 C8H6+ 1 102.0464 -0.5 + 104.0492 C7H6N+ 1 104.0495 -2.99 + 115.0542 C9H7+ 1 115.0542 -0.35 + 116.0493 C8H6N+ 1 116.0495 -1.89 + 117.0448 C7H5N2+ 1 117.0447 0.25 + 118.0528 C7H6N2+ 1 118.0525 1.94 + 125.0383 C10H5+ 1 125.0386 -2.53 + 126.0465 C10H6+ 1 126.0464 0.95 + 127.0541 C10H7+ 1 127.0542 -0.91 + 128.0494 C9H6N+ 1 128.0495 -0.33 + 129.0453 C8H5N2+ 1 129.0447 4.55 + 129.0571 C9H7N+ 1 129.0573 -1.62 + 130.065 C9H8N+ 1 130.0651 -0.9 + 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1 183.0553 -0.31 + 184.0633 C11H8N2O+ 1 184.0631 1.11 + 192.0681 C13H8N2+ 1 192.0682 -0.54 + 193.0758 C13H9N2+ 1 193.076 -1.23 + 197.0711 C12H9N2O+ 1 197.0709 0.76 + 205.0756 C14H9N2+ 1 205.076 -2.19 + 209.0711 C13H9N2O+ 1 209.0709 0.72 + 221.071 C14H9N2O+ 1 221.0709 0.05 + 223.087 C14H11N2O+ 1 223.0866 1.92 + 225.0658 C13H9N2O2+ 1 225.0659 -0.06 + 226.0744 C13H10N2O2+ 1 226.0737 3.05 +PK$NUM_PEAK: 65 +PK$PEAK: m/z int. rel.int. + 51.023 5020284.5 98 + 63.0229 10224033 200 + 65.0386 10379005 203 + 75.0228 2183484 42 + 77.0386 4598133.5 90 + 78.0337 12971344 254 + 79.0417 5160836 101 + 89.0388 3128090 61 + 90.0337 15967417 313 + 91.0418 5511658 108 + 92.0494 8993945 176 + 95.0492 3480712 68 + 96.0444 11637439 228 + 102.0464 4963680.5 97 + 104.0492 11700626 229 + 115.0542 8775408 172 + 116.0493 8020509 157 + 117.0448 24220112 475 + 118.0528 7166711 140 + 125.0383 3448688 67 + 126.0465 3173212.2 62 + 127.0541 6307437.5 123 + 128.0494 13323489 261 + 129.0453 2799088.2 54 + 129.0571 19249512 377 + 130.065 8425548 165 + 134.0602 1957860.9 38 + 135.0556 3481398.5 68 + 139.0539 7406886 145 + 140.0494 13418159 263 + 141.0576 7193412 141 + 142.0527 7513805.5 147 + 142.0655 6220889 122 + 143.0604 7169235 140 + 145.0398 3929937.8 77 + 145.0648 3163960.2 62 + 146.0598 2335370.5 45 + 151.0543 3930506.5 77 + 152.0489 4227248.5 82 + 152.0623 7879768.5 154 + 153.0574 6801593 133 + 154.0652 18669208 366 + 155.0603 50915732 999 + 156.0681 18935936 371 + 164.0498 3324072.5 65 + 165.058 3032850.5 59 + 168.0674 13366158 262 + 170.0603 5376882 105 + 171.055 23757266 466 + 177.0574 3289542 64 + 178.0652 3927073.8 77 + 179.0602 19487972 382 + 181.0757 14842365 291 + 182.0601 3639910.2 71 + 183.0552 4159672.5 81 + 184.0633 9305115 182 + 192.0681 14301643 280 + 193.0758 10239985 200 + 197.0711 32437962 636 + 205.0756 4682444 91 + 209.0711 2069774.8 40 + 221.071 5055431.5 99 + 223.087 4005724.2 78 + 225.0658 6039884.5 118 + 226.0744 3192242.2 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ10012909.txt b/Eawag/MSBNK-Eawag-EQ10012909.txt new file mode 100644 index 00000000000..308cc27ad30 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10012909.txt @@ -0,0 +1,149 @@ +ACCESSION: MSBNK-Eawag-EQ10012909 +RECORD_TITLE: BI_1002494; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100129 +CH$NAME: BI_1002494 +CH$NAME: (R)-4-((R)-1-((7-(3,4,5-Trimethoxyphenyl)-1,6-naphthyridin-5-yl)oxy)ethyl)pyrrolidin-2-one +CH$NAME: (4R)-4-[(1R)-1-[[7-(3,4,5-trimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]ethyl]pyrrolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25N3O5 +CH$EXACT_MASS: 423.1794209 +CH$SMILES: COC1=CC(=CC(OC)=C1OC)C1=CC2=NC=CC=C2C(O[C@H](C)[C@H]2CNC(=O)C2)=N1 +CH$IUPAC: InChI=1S/C23H25N3O5/c1-13(15-10-21(27)25-12-15)31-23-16-6-5-7-24-18(16)11-17(26-23)14-8-19(28-2)22(30-4)20(9-14)29-3/h5-9,11,13,15H,10,12H2,1-4H3,(H,25,27)/t13-,15-/m1/s1 +CH$LINK: PUBCHEM CID:57404068 +CH$LINK: INCHIKEY BRYUNLVJDCMANZ-UKRRQHHQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-454 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.036 min +MS$FOCUSED_ION: BASE_PEAK 424.1863 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.1867 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0cfu-4900000000-a12fa8749ae80eec1e86 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.62 + 63.0229 C5H3+ 1 63.0229 -1.14 + 65.0385 C5H5+ 1 65.0386 -1.79 + 75.0228 C6H3+ 1 75.0229 -1.54 + 77.0386 C6H5+ 1 77.0386 -0.31 + 78.0339 C5H4N+ 1 78.0338 0.37 + 79.0416 C5H5N+ 1 79.0417 -0.36 + 81.0334 C5H5O+ 1 81.0335 -0.67 + 89.0388 C7H5+ 1 89.0386 2.15 + 90.0338 C6H4N+ 1 90.0338 -0.34 + 91.0417 C6H5N+ 1 91.0417 0.54 + 92.0496 C6H6N+ 1 92.0495 0.81 + 95.0492 C6H7O+ 1 95.0491 0.82 + 96.0443 C5H6NO+ 1 96.0444 -0.97 + 102.0465 C8H6+ 1 102.0464 1.15 + 104.0499 C7H6N+ 1 104.0495 4.49 + 113.0388 C9H5+ 1 113.0386 1.98 + 115.054 C9H7+ 1 115.0542 -1.54 + 116.0496 C8H6N+ 1 116.0495 1.33 + 117.0448 C7H5N2+ 1 117.0447 0.71 + 118.0526 C7H6N2+ 1 118.0525 0.78 + 125.0385 C10H5+ 1 125.0386 -0.52 + 126.0465 C10H6+ 1 126.0464 0.4 + 127.0541 C10H7+ 1 127.0542 -1.21 + 128.0492 C9H6N+ 1 128.0495 -1.88 + 129.0448 C8H5N2+ 1 129.0447 0.76 + 129.0573 C9H7N+ 1 129.0573 0.03 + 130.0651 C9H8N+ 1 130.0651 -0.43 + 134.0604 C8H8NO+ 1 134.06 2.42 + 139.0539 C11H7+ 1 139.0542 -2.21 + 140.0497 C10H6N+ 1 140.0495 1.86 + 141.0569 C10H7N+ 1 141.0573 -2.79 + 142.0524 C9H6N2+ 1 142.0525 -0.8 + 142.0654 C10H8N+ 1 142.0651 2.08 + 143.0606 C9H7N2+ 1 143.0604 1.56 + 145.0648 C10H9O+ 1 145.0648 0.12 + 146.0599 C9H8NO+ 1 146.06 -1.21 + 152.049 C11H6N+ 1 152.0495 -3.04 + 152.0621 C12H8+ 1 152.0621 0.15 + 153.0575 C11H7N+ 1 153.0573 1.48 + 154.065 C11H8N+ 1 154.0651 -0.6 + 155.0604 C10H7N2+ 1 155.0604 0.33 + 156.0675 C10H8N2+ 1 156.0682 -4.65 + 164.05 C12H6N+ 1 164.0495 3.38 + 166.0654 C12H8N+ 1 166.0651 1.35 + 168.068 C11H8N2+ 1 168.0682 -1.16 + 169.0764 C11H9N2+ 1 169.076 2.39 + 170.0596 C11H8NO+ 1 170.06 -2.78 + 171.0552 C10H7N2O+ 1 171.0553 -0.59 + 179.0603 C12H7N2+ 1 179.0604 -0.34 + 181.0766 C12H9N2+ 1 181.076 3.07 + 192.0683 C13H8N2+ 1 192.0682 0.58 + 197.0709 C12H9N2O+ 1 197.0709 -0.32 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 51.0229 12273707 275 + 63.0229 24953244 559 + 65.0385 14927198 334 + 75.0228 9000308 201 + 77.0386 12144599 272 + 78.0339 15310913 343 + 79.0416 8379186 187 + 81.0334 1821386.9 40 + 89.0388 15231004 341 + 90.0338 20172802 452 + 91.0417 9979756 223 + 92.0496 4496735.5 100 + 95.0492 12062362 270 + 96.0443 16637658 373 + 102.0465 8791860 197 + 104.0499 7592752.5 170 + 113.0388 5077119 113 + 115.054 18229958 409 + 116.0496 10451318 234 + 117.0448 11447550 256 + 118.0526 6689576 150 + 125.0385 3980521 89 + 126.0465 5489699 123 + 127.0541 5887274 132 + 128.0492 27004712 605 + 129.0448 10566533 237 + 129.0573 8509730 190 + 130.0651 7279730.5 163 + 134.0604 3477369 78 + 139.0539 8435044 189 + 140.0497 15666400 351 + 141.0569 10201981 228 + 142.0524 7258859 162 + 142.0654 4825799 108 + 143.0606 5764888 129 + 145.0648 4415264 99 + 146.0599 3040628 68 + 152.049 4111585.8 92 + 152.0621 4167236 93 + 153.0575 5624227 126 + 154.065 8538835 191 + 155.0604 44526808 999 + 156.0675 5328089.5 119 + 164.05 5700148.5 127 + 166.0654 4414855.5 99 + 168.068 14256360 319 + 169.0764 12513177 280 + 170.0596 2826172.2 63 + 171.0552 13687750 307 + 179.0603 13575751 304 + 181.0766 3281842 73 + 192.0683 6596274.5 147 + 197.0709 6937141.5 155 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013001.txt b/Eawag/MSBNK-Eawag-EQ10013001.txt new file mode 100644 index 00000000000..2b7c6317f38 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013001.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10013001 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.534 min +MS$FOCUSED_ION: BASE_PEAK 516.1569 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000090000-fc91dcab798bc66b72a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 516.1573 C23H26F4N3O4S+ 1 516.1575 -0.33 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 516.1573 1328800256 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013002.txt b/Eawag/MSBNK-Eawag-EQ10013002.txt new file mode 100644 index 00000000000..4222280457a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013002.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10013002 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.534 min +MS$FOCUSED_ION: BASE_PEAK 516.1569 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000190000-2a984dc6394c6f633c65 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 225.0694 C10H13N2O2S+ 4 225.0692 0.62 + 318.0637 C18H10N2O4+ 7 318.0635 0.64 + 470.1143 C21H20F4N3O3S+ 1 470.1156 -2.87 + 478.1411 C23H23F3N3O3S+ 2 478.1407 0.79 + 499.1307 C23H23F4N2O4S+ 1 499.1309 -0.38 + 516.1572 C23H26F4N3O4S+ 1 516.1575 -0.45 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 225.0694 23562906 23 + 318.0637 3087926.2 3 + 470.1143 3911021.8 3 + 478.1411 3273665.2 3 + 499.1307 112543360 109 + 516.1572 1022695872 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013003.txt b/Eawag/MSBNK-Eawag-EQ10013003.txt new file mode 100644 index 00000000000..6c79ff6208f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013003.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10013003 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.534 min +MS$FOCUSED_ION: BASE_PEAK 516.1569 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00yj-0791820000-b5901624aba35b9ff178 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0606 C9H8F+ 2 135.0605 1.35 + 147.0549 C8H7N2O+ 1 147.0553 -2.61 + 148.0629 C8H8N2O+ 1 148.0631 -1.24 + 163.0553 C5H7F2N3O+ 3 163.0552 0.58 + 179.027 C8H7N2OS+ 3 179.0274 -1.9 + 180.0818 C10H11FNO+ 4 180.0819 -0.5 + 224.0613 C10H12N2O2S+ 4 224.0614 -0.34 + 225.0689 C10H13N2O2S+ 5 225.0692 -1.28 + 253.0238 C11H7F2N2OS+ 4 253.0242 -1.63 + 318.064 C18H10N2O4+ 5 318.0635 1.5 + 423.1311 C21H19F4N2O3+ 2 423.1326 -3.66 + 453.0889 C21H17F4N2O3S+ 1 453.0891 -0.32 + 470.115 C21H20F4N3O3S+ 2 470.1156 -1.38 + 478.1411 C23H23F3N3O3S+ 2 478.1407 0.79 + 499.1309 C23H23F4N2O4S+ 1 499.1309 -0.01 + 516.1577 C23H26F4N3O4S+ 1 516.1575 0.38 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 135.0606 3113552.2 14 + 147.0549 4245750 19 + 148.0629 5646179.5 25 + 163.0553 75440104 342 + 179.027 28825990 130 + 180.0818 123137976 559 + 224.0613 219892848 999 + 225.0689 77872576 353 + 253.0238 3385069.2 15 + 318.064 36006860 163 + 423.1311 11641542 52 + 453.0889 78739584 357 + 470.115 7950020.5 36 + 478.1411 3759468.2 17 + 499.1309 192665024 875 + 516.1577 96196928 437 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013004.txt b/Eawag/MSBNK-Eawag-EQ10013004.txt new file mode 100644 index 00000000000..ce782b5a806 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013004.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10013004 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.534 min +MS$FOCUSED_ION: BASE_PEAK 516.1569 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-024i-0940000000-ce9cfef99dceddb398f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0543 C9H7+ 2 115.0542 0.84 + 119.0603 C7H7N2+ 1 119.0604 -0.88 + 120.0679 C7H8N2+ 1 120.0682 -2.51 + 130.0523 C8H6N2+ 1 130.0525 -2.28 + 131.0603 C8H7N2+ 1 131.0604 -0.62 + 132.068 C8H8N2+ 1 132.0682 -1.3 + 135.0605 C9H8F+ 3 135.0605 0.11 + 147.0553 C8H7N2O+ 2 147.0553 0.19 + 148.063 C8H8N2O+ 1 148.0631 -0.83 + 149.0705 C8H9N2O+ 1 149.0709 -3.06 + 163.0553 C5H7F2N3O+ 3 163.0552 0.58 + 178.0195 C8H6N2OS+ 2 178.0195 -0.21 + 179.0272 C8H7N2OS+ 2 179.0274 -0.71 + 180.0818 C10H11FNO+ 4 180.0819 -0.84 + 224.0613 C10H12N2O2S+ 4 224.0614 -0.41 + 243.074 C8H15F2NO3S+ 5 243.0735 1.82 + 252.0169 C13H4N2O4+ 5 252.0166 1.37 + 253.0243 C11H7F2N2OS+ 5 253.0242 0.42 + 423.1335 C21H19F4N2O3+ 2 423.1326 1.97 + 453.0884 C21H17F4N2O3S+ 1 453.0891 -1.47 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 115.0543 3950500.2 14 + 119.0603 7841120 29 + 120.0679 3737435.8 14 + 130.0523 4168761 15 + 131.0603 11569725 43 + 132.068 5302676.5 19 + 135.0605 46137756 173 + 147.0553 15098049 56 + 148.063 23725348 89 + 149.0705 8220585 30 + 163.0553 192745728 723 + 178.0195 137984320 518 + 179.0272 51880776 194 + 180.0818 88263616 331 + 224.0613 266086608 999 + 243.074 3326367.8 12 + 252.0169 8231610.5 30 + 253.0243 3973022.8 14 + 423.1335 30451728 114 + 453.0884 10992309 41 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013005.txt b/Eawag/MSBNK-Eawag-EQ10013005.txt new file mode 100644 index 00000000000..b39b784ee49 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013005.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10013005 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.534 min +MS$FOCUSED_ION: BASE_PEAK 516.1569 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01t9-0910000000-bc5bec674433b88c10a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0494 C7H6N+ 1 104.0495 -1.09 + 115.0541 C9H7+ 3 115.0542 -0.75 + 119.0603 C7H7N2+ 1 119.0604 -0.37 + 120.0678 C7H8N2+ 1 120.0682 -2.96 + 130.0526 C8H6N2+ 1 130.0525 0.3 + 131.0602 C8H7N2+ 1 131.0604 -1.67 + 132.068 C8H8N2+ 1 132.0682 -1.19 + 133.0448 C9H6F+ 3 133.0448 -0.36 + 135.0604 C9H8F+ 3 135.0605 -0.68 + 146.0476 C8H6N2O+ 2 146.0475 0.8 + 147.0549 C8H7N2O+ 1 147.0553 -2.61 + 148.063 C8H8N2O+ 1 148.0631 -0.52 + 149.0708 C8H9N2O+ 1 149.0709 -0.6 + 150.0247 CH5F3N2O3+ 2 150.0247 0.09 + 155.0605 C10H7N2+ 2 155.0604 0.62 + 162.0706 C2H13FN3O2S+ 4 162.0707 -0.91 + 163.0552 C5H7F2N3O+ 3 163.0552 0.39 + 164.0599 F4H12N2OS+ 3 164.0601 -1.01 + 178.0194 C8H6N2OS+ 2 178.0195 -0.56 + 179.027 C8H7N2OS+ 3 179.0274 -2.16 + 203.0268 C7H5F2N2O3+ 4 203.0263 2.4 + 222.0598 C11H8F2N2O+ 4 222.0599 -0.69 + 224.0612 C10H12N2O2S+ 5 224.0614 -0.96 + 243.0742 C5H16F3NO4S+ 4 243.0747 -1.75 + 252.0165 C13H4N2O4+ 3 252.0166 -0.15 + 273.0291 C14H7F2N2S+ 4 273.0293 -0.55 + 423.1313 C21H19F4N2O3+ 2 423.1326 -3.08 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 104.0494 5821198 23 + 115.0541 27880984 110 + 119.0603 27357260 108 + 120.0678 6832859 27 + 130.0526 16302678 64 + 131.0602 28341234 112 + 132.068 9135395 36 + 133.0448 10382030 41 + 135.0604 109963840 437 + 146.0476 4661913.5 18 + 147.0549 19679436 78 + 148.063 85192568 338 + 149.0708 21019570 83 + 150.0247 8399766 33 + 155.0605 2351782.5 9 + 162.0706 8965071 35 + 163.0552 152614944 606 + 164.0599 3994313 15 + 178.0194 251290864 999 + 179.027 25893438 102 + 203.0268 2422731.5 9 + 222.0598 2431149.5 9 + 224.0612 84443504 335 + 243.0742 7064697.5 28 + 252.0165 4094469.2 16 + 273.0291 3712043 14 + 423.1313 3341503.8 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013006.txt b/Eawag/MSBNK-Eawag-EQ10013006.txt new file mode 100644 index 00000000000..d3bf338328e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013006.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Eawag-EQ10013006 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.534 min +MS$FOCUSED_ION: BASE_PEAK 516.1569 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00nk-0900000000-63e02c0166e8227823d9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0416 C5H5N+ 1 79.0417 -0.94 + 92.0494 C6H6N+ 1 92.0495 -1.18 + 103.0417 C7H5N+ 1 103.0417 0.89 + 104.0494 C7H6N+ 1 104.0495 -1.01 + 105.0444 C6H5N2+ 1 105.0447 -2.92 + 115.0542 C9H7+ 2 115.0542 -0.55 + 118.0523 C7H6N2+ 1 118.0525 -1.94 + 119.0602 C7H7N2+ 1 119.0604 -1.33 + 120.0679 C7H8N2+ 1 120.0682 -2.64 + 129.045 C8H5N2+ 2 129.0447 1.83 + 130.0525 C8H6N2+ 1 130.0525 -0.4 + 131.0604 C8H7N2+ 1 131.0604 -0.04 + 132.0681 C8H8N2+ 1 132.0682 -0.73 + 133.0449 C9H6F+ 2 133.0448 0.55 + 135.0604 C9H8F+ 3 135.0605 -0.45 + 146.0477 C8H6N2O+ 2 146.0475 1.84 + 147.055 C8H7N2O+ 1 147.0553 -1.68 + 148.063 C8H8N2O+ 1 148.0631 -0.73 + 149.0709 C8H9N2O+ 1 149.0709 -0.5 + 150.0247 CH5F3N2O3+ 2 150.0247 -0.11 + 155.0603 C10H7N2+ 2 155.0604 -0.17 + 162.0702 C2H13FN3O2S+ 5 162.0707 -3.08 + 163.0552 C5H7F2N3O+ 3 163.0552 0.39 + 173.0712 C10H9N2O+ 2 173.0709 1.48 + 178.0194 C8H6N2OS+ 2 178.0195 -0.81 + 179.0271 C8H7N2OS+ 3 179.0274 -1.56 + 180.0818 C10H11FNO+ 4 180.0819 -0.75 + 203.0268 C7H5F2N2O3+ 4 203.0263 2.63 + 222.06 C11H8F2N2O+ 4 222.0599 0.47 + 243.0745 C5H16F3NO4S+ 4 243.0747 -0.81 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 79.0416 4022401.5 21 + 92.0494 11006750 59 + 103.0417 13213008 71 + 104.0494 19139918 103 + 105.0444 2777462.2 14 + 115.0542 73253800 394 + 118.0523 2641635.5 14 + 119.0602 50068632 269 + 120.0679 5830706.5 31 + 129.045 11057564 59 + 130.0525 39706620 214 + 131.0604 41424036 223 + 132.0681 9052887 48 + 133.0449 24149676 130 + 135.0604 130702584 704 + 146.0477 3388832.2 18 + 147.055 13383014 72 + 148.063 185323136 999 + 149.0709 20705842 111 + 150.0247 14007440 75 + 155.0603 6260635 33 + 162.0702 10314941 55 + 163.0552 75182632 405 + 173.0712 3068156.5 16 + 178.0194 181784192 979 + 179.0271 8794346 47 + 180.0818 4002159 21 + 203.0268 2295059.2 12 + 222.06 3003855.2 16 + 243.0745 7342874.5 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013007.txt b/Eawag/MSBNK-Eawag-EQ10013007.txt new file mode 100644 index 00000000000..ab2fa7cb8a6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013007.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ10013007 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.534 min +MS$FOCUSED_ION: BASE_PEAK 516.1569 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fr2-1900000000-63534fd56030bc3fd29e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 2 63.0229 0.07 + 64.0309 C5H4+ 1 64.0308 2.4 + 65.0385 C5H5+ 2 65.0386 -0.73 + 66.0464 C5H6+ 2 66.0464 -0.08 + 68.0134 C3H2NO+ 1 68.0131 4.13 + 76.0308 C6H4+ 2 76.0308 0.44 + 77.0385 C6H5+ 2 77.0386 -0.7 + 78.0338 C5H4N+ 1 78.0338 -0.42 + 79.0417 C5H5N+ 1 79.0417 0.31 + 83.029 F2H3N3+ 2 83.029 0.24 + 90.0338 C6H4N+ 1 90.0338 0.09 + 92.0495 C6H6N+ 1 92.0495 0.15 + 93.0448 C5H5N2+ 1 93.0447 0.93 + 95.0493 C6H7O+ 2 95.0491 1.3 + 96.0445 C5H6NO+ 1 96.0444 1.49 + 102.0341 C7H4N+ 2 102.0338 2.67 + 103.0416 C7H5N+ 1 103.0417 -0.45 + 104.0495 C7H6N+ 1 104.0495 -0.21 + 105.0448 C6H5N2+ 1 105.0447 1.15 + 109.0447 C7H6F+ 2 109.0448 -0.65 + 115.0542 C9H7+ 2 115.0542 -0.55 + 116.0579 C4H8N2O2+ 1 116.058 -0.71 + 118.0525 C7H6N2+ 1 118.0525 -0.32 + 119.0603 C7H7N2+ 1 119.0604 -1.01 + 129.0446 C8H5N2+ 1 129.0447 -0.65 + 130.0526 C8H6N2+ 2 130.0525 0.65 + 131.0603 C8H7N2+ 1 131.0604 -0.28 + 135.0606 C9H8F+ 2 135.0605 0.9 + 147.0559 C8H7N2O+ 3 147.0553 4.13 + 148.0631 C8H8N2O+ 2 148.0631 -0.21 + 149.0708 C8H9N2O+ 1 149.0709 -1.11 + 150.0249 CH5F3N2O3+ 2 150.0247 1.61 + 155.0604 C10H7N2+ 2 155.0604 0.23 + 162.0419 C8H6N2O2+ 2 162.0424 -3.25 + 163.0551 C5H7F2N3O+ 3 163.0552 -0.73 + 164.0504 C9H7FNO+ 3 164.0506 -1.26 + 173.052 C4H12FNO3S+ 3 173.0516 1.97 + 178.0196 C8H6N2OS+ 2 178.0195 0.13 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 63.0229 3502990.2 23 + 64.0309 2964256 19 + 65.0385 15699594 103 + 66.0464 5385151.5 35 + 68.0134 2655422.5 17 + 76.0308 12725562 83 + 77.0385 20948048 138 + 78.0338 4419014 29 + 79.0417 13676825 90 + 83.029 2162470.5 14 + 90.0338 2202432.8 14 + 92.0495 17177882 113 + 93.0448 4072654.8 26 + 95.0493 3974939.5 26 + 96.0445 3476543.8 22 + 102.0341 3164142.2 20 + 103.0416 73772168 486 + 104.0495 55419292 365 + 105.0448 6713213 44 + 109.0447 60031728 395 + 115.0542 99405840 655 + 116.0579 2247909.2 14 + 118.0525 3545885 23 + 119.0603 26406318 174 + 129.0446 61705032 406 + 130.0526 44122272 290 + 131.0603 26500326 174 + 135.0606 31467664 207 + 147.0559 3239450.2 21 + 148.0631 151593152 999 + 149.0708 9045237 59 + 150.0249 3771329.2 24 + 155.0604 9350570 61 + 162.0419 3884277.8 25 + 163.0551 6405087 42 + 164.0504 1860498.6 12 + 173.052 2858225.2 18 + 178.0196 14142524 93 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013008.txt b/Eawag/MSBNK-Eawag-EQ10013008.txt new file mode 100644 index 00000000000..6a834f55b17 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013008.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ10013008 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.534 min +MS$FOCUSED_ION: BASE_PEAK 516.1569 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fb9-4900000000-e10b75c147756ff209c6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0135 C3H2F+ 1 57.0135 0.33 + 63.0229 C5H3+ 2 63.0229 0.19 + 64.0307 C5H4+ 2 64.0308 -0.46 + 65.0385 C5H5+ 2 65.0386 -0.5 + 66.0339 C4H4N+ 1 66.0338 1.35 + 76.0307 C6H4+ 2 76.0308 -0.57 + 77.026 C5H3N+ 1 77.026 -0.37 + 77.0385 C6H5+ 2 77.0386 -0.41 + 78.0339 C5H4N+ 1 78.0338 0.46 + 79.0416 C5H5N+ 1 79.0417 -0.27 + 83.029 F2H3N3+ 2 83.029 1.07 + 90.034 C6H4N+ 1 90.0338 2.12 + 91.0416 C6H5N+ 1 91.0417 -0.8 + 92.0495 C6H6N+ 1 92.0495 0.73 + 93.0448 C5H5N2+ 1 93.0447 0.77 + 94.0414 C6H6O+ 2 94.0413 1.38 + 95.0491 C6H7O+ 2 95.0491 -0.63 + 96.0442 C5H6NO+ 1 96.0444 -1.93 + 102.0336 C7H4N+ 1 102.0338 -2.49 + 103.0416 C7H5N+ 1 103.0417 -0.52 + 104.0496 C7H6N+ 1 104.0495 0.89 + 105.0449 C6H5N2+ 2 105.0447 2.02 + 109.0447 C7H6F+ 2 109.0448 -0.58 + 116.0575 C4H8N2O2+ 1 116.058 -4.98 + 118.0529 C7H6N2+ 2 118.0525 3.04 + 119.0604 C7H7N2+ 1 119.0604 0.14 + 120.0447 C7H6NO+ 2 120.0444 2.68 + 129.0447 C8H5N2+ 1 129.0447 -0.54 + 130.0401 C4H6F4+ 3 130.04 0.36 + 130.0523 C8H6N2+ 1 130.0525 -1.7 + 131.0604 C8H7N2+ 1 131.0604 -0.04 + 133.0447 C9H6F+ 3 133.0448 -0.71 + 135.0604 C9H8F+ 3 135.0605 -0.45 + 148.0631 C8H8N2O+ 2 148.0631 -0.31 + 164.0505 C9H7FNO+ 4 164.0506 -0.7 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 57.0135 2540373.8 29 + 63.0229 15823085 181 + 64.0307 3288806.8 37 + 65.0385 26851274 307 + 66.0339 2194544.8 25 + 76.0307 41291464 472 + 77.026 5159867 59 + 77.0385 51265848 586 + 78.0339 12416434 142 + 79.0416 22832130 261 + 83.029 21840416 249 + 90.034 5718179.5 65 + 91.0416 1874673.2 21 + 92.0495 11349441 129 + 93.0448 5331326 60 + 94.0414 3872210 44 + 95.0491 8956729 102 + 96.0442 8087210.5 92 + 102.0336 10322451 118 + 103.0416 83993664 960 + 104.0496 44800060 512 + 105.0449 11434843 130 + 109.0447 80388720 919 + 116.0575 1966269.4 22 + 118.0529 2716414.5 31 + 119.0604 8457405 96 + 120.0447 3129920.5 35 + 129.0447 87324376 999 + 130.0401 5373709.5 61 + 130.0523 13930274 159 + 131.0604 13648879 156 + 133.0447 49095516 561 + 135.0604 3404905.2 38 + 148.0631 45535156 520 + 164.0505 2743485.8 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013009.txt b/Eawag/MSBNK-Eawag-EQ10013009.txt new file mode 100644 index 00000000000..e91ff6ce1da --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013009.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Eawag-EQ10013009 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-548 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.534 min +MS$FOCUSED_ION: BASE_PEAK 516.1569 +MS$FOCUSED_ION: PRECURSOR_M/Z 516.1575 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-8900000000-32d09324c2b2c7f310db +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0136 C3H2F+ 1 57.0135 1.47 + 63.0229 C5H3+ 2 63.0229 0.25 + 64.0308 C5H4+ 2 64.0308 0.74 + 65.0386 C5H5+ 2 65.0386 -0.03 + 66.0464 C5H6+ 2 66.0464 -0.78 + 76.0182 C5H2N+ 1 76.0182 0.98 + 76.0307 C6H4+ 2 76.0308 -0.06 + 77.0261 C5H3N+ 1 77.026 1.81 + 77.0386 C6H5+ 2 77.0386 0.09 + 78.0338 C5H4N+ 1 78.0338 -0.71 + 79.0415 C5H5N+ 1 79.0417 -1.33 + 90.0337 C6H4N+ 1 90.0338 -1.27 + 92.0494 C6H6N+ 1 92.0495 -0.68 + 94.0414 C6H6O+ 2 94.0413 1.38 + 95.0491 C6H7O+ 2 95.0491 -0.14 + 96.0443 C5H6NO+ 1 96.0444 -1.05 + 102.0337 C7H4N+ 1 102.0338 -0.77 + 103.0417 C7H5N+ 1 103.0417 0.74 + 104.0494 C7H6N+ 1 104.0495 -0.57 + 105.0447 C6H5N2+ 1 105.0447 -0.16 + 109.0448 C7H6F+ 2 109.0448 -0.02 + 113.0392 CH5F2N3O+ 2 113.0395 -2.72 + 115.0541 C9H7+ 3 115.0542 -0.75 + 120.0443 C7H6NO+ 1 120.0444 -1 + 129.0447 C8H5N2+ 1 129.0447 -0.3 + 130.0403 C4H6F4+ 3 130.04 1.88 + 131.0604 C8H7N2+ 2 131.0604 0.54 + 133.0448 C9H6F+ 3 133.0448 -0.36 + 148.063 C8H8N2O+ 1 148.0631 -0.73 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 57.0136 7181661 157 + 63.0229 27470602 603 + 64.0308 2748618.2 60 + 65.0386 22781414 500 + 66.0464 11935623 262 + 76.0182 7022019.5 154 + 76.0307 40139352 881 + 77.0261 4312666 94 + 77.0386 43744600 961 + 78.0338 13492960 296 + 79.0415 10432185 229 + 90.0337 2728194 59 + 92.0494 4714672 103 + 94.0414 2959310 65 + 95.0491 11455468 251 + 96.0443 9263527 203 + 102.0337 10773861 236 + 103.0417 29913326 657 + 104.0494 19931912 437 + 105.0447 7734223.5 169 + 109.0448 41191924 904 + 113.0392 3292904.5 72 + 115.0541 28582402 627 + 120.0443 4786775 105 + 129.0447 45471392 999 + 130.0403 7989853 175 + 131.0604 5934584 130 + 133.0448 29578088 649 + 148.063 5890762 129 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013051.txt b/Eawag/MSBNK-Eawag-EQ10013051.txt new file mode 100644 index 00000000000..4489512a7c8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013051.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10013051 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.545 min +MS$FOCUSED_ION: BASE_PEAK 514.1426 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0090300000-708f667ae39fe65924df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 220.0776 C9H16O4S- 4 220.0775 0.5 + 223.0545 C10H11N2O2S- 4 223.0547 -0.56 + 224.0581 C8H8F4N2O- 4 224.0578 1.04 + 426.1282 C22H22F4O2S- 4 426.1282 -0.06 + 427.1122 C22H20FN2O4S- 2 427.1133 -2.58 + 444.1399 C22H23FN3O4S- 2 444.1399 -0.06 + 445.1426 C23H19F4N3O2- 3 445.1419 1.6 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 220.0776 1167208.5 21 + 223.0545 55054640 999 + 224.0581 1698645.5 30 + 426.1282 974932.8 17 + 427.1122 3852540.2 69 + 444.1399 14018181 254 + 445.1426 1274328 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013052.txt b/Eawag/MSBNK-Eawag-EQ10013052.txt new file mode 100644 index 00000000000..4c659a64437 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013052.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10013052 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.545 min +MS$FOCUSED_ION: BASE_PEAK 514.1426 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0090200000-76f63d65f18df14c069a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9957 CF3- 1 68.9958 -0.46 + 130.0536 C8H6N2- 1 130.0536 -0.54 + 133.0408 C7H5N2O- 2 133.0407 0.36 + 177.0716 C3H14FN2O3S- 5 177.0715 0.8 + 194.0154 C8H6N2O2S- 4 194.0155 -0.62 + 220.0776 C9H16O4S- 4 220.0775 0.57 + 223.0545 C10H11N2O2S- 4 223.0547 -0.56 + 224.0573 C5H13F3NO3S- 4 224.0574 -0.42 + 249.034 C11H9N2O3S- 6 249.0339 0.13 + 426.1291 C22H22F4O2S- 4 426.1282 2.16 + 427.1133 C22H20FN2O4S- 2 427.1133 -0.01 + 444.1395 C22H23FN3O4S- 3 444.1399 -0.81 + 445.1429 C23H19F4N3O2- 3 445.1419 2.22 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 68.9957 1545192 8 + 130.0536 2050851 11 + 133.0408 486993.2 2 + 177.0716 3139535.2 17 + 194.0154 926931.1 5 + 220.0776 9700962 53 + 223.0545 180171360 999 + 224.0573 7823968.5 43 + 249.034 5761542 31 + 426.1291 15216451 84 + 427.1133 36282140 201 + 444.1395 6702621.5 37 + 445.1429 793122.5 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013053.txt b/Eawag/MSBNK-Eawag-EQ10013053.txt new file mode 100644 index 00000000000..9a7c3b7b0f7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013053.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10013053 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.545 min +MS$FOCUSED_ION: BASE_PEAK 514.1426 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0390000000-6db5ce5508c502898d59 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9957 CF3- 1 68.9958 -0.35 + 105.0457 C6H5N2- 1 105.0458 -0.93 + 130.0535 C8H6N2- 1 130.0536 -0.77 + 131.0613 C8H7N2- 1 131.0615 -1 + 133.0408 C7H5N2O- 2 133.0407 0.25 + 146.0483 C8H6N2O- 1 146.0486 -1.5 + 177.0717 C3H14FN2O3S- 4 177.0715 1.23 + 194.0154 C8H6N2O2S- 4 194.0155 -0.7 + 195.0233 C8H7N2O2S- 3 195.0234 -0.45 + 223.0545 C10H11N2O2S- 4 223.0547 -0.63 + 224.0575 C5H13F3NO3S- 4 224.0574 0.6 + 249.0337 C11H9N2O3S- 6 249.0339 -1.03 + 250.0371 C9H6F4N2O2- 5 250.0371 0.21 + 264.0567 C18H6N3- 5 264.0567 -0.01 + 426.1289 C22H22F4O2S- 5 426.1282 1.73 + 427.1133 C22H20FN2O4S- 2 427.1133 -0.01 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 68.9957 3119338.2 21 + 105.0457 436036.5 3 + 130.0535 33261122 233 + 131.0613 3398819.8 23 + 133.0408 9666942 67 + 146.0483 3417156.8 23 + 177.0717 2591826.8 18 + 194.0154 7620386 53 + 195.0233 5504898 38 + 223.0545 142499168 999 + 224.0575 5034523 35 + 249.0337 20629682 144 + 250.0371 585485.9 4 + 264.0567 682680.6 4 + 426.1289 9410300 65 + 427.1133 6621111.5 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013054.txt b/Eawag/MSBNK-Eawag-EQ10013054.txt new file mode 100644 index 00000000000..5255cf70de5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013054.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10013054 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.545 min +MS$FOCUSED_ION: BASE_PEAK 514.1426 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0930000000-309b1ddf169eef2b0e33 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9957 CF3- 1 68.9958 -0.79 + 105.046 C6H5N2- 1 105.0458 1.54 + 117.046 C7H5N2- 2 117.0458 1.37 + 129.0459 C8H5N2- 2 129.0458 0.87 + 130.0536 C8H6N2- 1 130.0536 -0.54 + 131.0616 C8H7N2- 2 131.0615 0.63 + 133.0406 C7H5N2O- 1 133.0407 -0.67 + 134.0442 C5H9FNS- 1 134.0445 -2.28 + 146.0485 C8H6N2O- 1 146.0486 -0.67 + 156.0327 C9H4N2O- 1 156.0329 -1.4 + 159.0198 C8H3N2O2- 1 159.02 -1.16 + 162.0484 C10H7FO- 3 162.0486 -1.4 + 177.0722 C11H10FO- 5 177.0721 0.65 + 194.0155 C8H6N2O2S- 3 194.0155 -0.23 + 195.0235 C8H7N2O2S- 3 195.0234 0.57 + 222.0463 C13H5FN3- 4 222.0473 -4.53 + 223.0546 C10H11N2O2S- 4 223.0547 -0.35 + 224.0581 C8H8F4N2O- 4 224.0578 1.38 + 249.0336 C11H9N2O3S- 6 249.0339 -1.16 + 250.0371 C9H6F4N2O2- 4 250.0371 -0.03 + 264.0565 C18H6N3- 5 264.0567 -0.82 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 68.9957 2946608 32 + 105.046 1547944.8 16 + 117.046 930077.6 10 + 129.0459 850221.5 9 + 130.0536 91903088 999 + 131.0616 9719682 105 + 133.0406 29036492 315 + 134.0442 708098.2 7 + 146.0485 13737493 149 + 156.0327 3556308.5 38 + 159.0198 1243265.1 13 + 162.0484 1700920.4 18 + 177.0722 1626186 17 + 194.0155 5439309 59 + 195.0235 3891683.8 42 + 222.0463 2612241.8 28 + 223.0546 44455976 483 + 224.0581 2444939.8 26 + 249.0336 10995155 119 + 250.0371 671742.6 7 + 264.0565 541228 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013055.txt b/Eawag/MSBNK-Eawag-EQ10013055.txt new file mode 100644 index 00000000000..419accc96dc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013055.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10013055 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.545 min +MS$FOCUSED_ION: BASE_PEAK 514.1426 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-565e9b83c743925cb11e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -1.33 + 65.0143 C3HN2- 1 65.0145 -2.93 + 68.9957 CF3- 1 68.9958 -1.01 + 93.0016 C2H5O2S- 1 93.0016 -0.18 + 105.0458 C6H5N2- 1 105.0458 -0.56 + 115.0302 C7H3N2- 1 115.0302 -0.14 + 117.0458 C7H5N2- 1 117.0458 0.06 + 118.0541 C7H6N2- 2 118.0536 4.07 + 129.0458 C8H5N2- 1 129.0458 -0.55 + 130.0536 C8H6N2- 1 130.0536 -0.54 + 131.0616 C8H7N2- 2 131.0615 1.33 + 133.0407 C7H5N2O- 1 133.0407 -0.56 + 134.0441 C5H9FNS- 1 134.0445 -3.08 + 145.0408 C8H5N2O- 2 145.0407 0.46 + 146.0485 C8H6N2O- 1 146.0486 -0.67 + 155.0494 C3H11N2O3S- 4 155.0496 -1.5 + 156.0327 C9H4N2O- 1 156.0329 -1.11 + 157.0402 C9H5N2O- 2 157.0407 -3.31 + 159.0199 C8H3N2O2- 1 159.02 -0.49 + 162.0489 C10H7FO- 3 162.0486 1.62 + 194.0157 C8H6N2O2S- 3 194.0155 0.63 + 195.0228 C8H7N2O2S- 3 195.0234 -2.72 + 222.047 C13H5FN3- 4 222.0473 -1.37 + 223.0546 C10H11N2O2S- 4 223.0547 -0.42 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 63.9624 967343.4 8 + 65.0143 465490.2 3 + 68.9957 3294801.8 27 + 93.0016 1400309.6 11 + 105.0458 1838228.2 15 + 115.0302 1359893.2 11 + 117.0458 1344040 11 + 118.0541 678101.9 5 + 129.0458 5364987 45 + 130.0536 117801736 999 + 131.0616 12320481 104 + 133.0407 32516982 275 + 134.0441 732556.9 6 + 145.0408 997963.5 8 + 146.0485 15380680 130 + 155.0494 924028.9 7 + 156.0327 6394630.5 54 + 157.0402 795117.8 6 + 159.0199 1945785.9 16 + 162.0489 1180909.5 10 + 194.0157 1152050.5 9 + 195.0228 1031703.1 8 + 222.047 1415257.6 12 + 223.0546 4954091 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013056.txt b/Eawag/MSBNK-Eawag-EQ10013056.txt new file mode 100644 index 00000000000..3c0bc6b3615 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013056.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10013056 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.545 min +MS$FOCUSED_ION: BASE_PEAK 514.1426 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-59316463203a167d1abb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.5 + 65.0146 C3HN2- 1 65.0145 0.95 + 68.9958 CF3- 1 68.9958 0.53 + 93.0014 C2H5O2S- 1 93.0016 -1.74 + 103.0426 C7H5N- 1 103.0427 -1.35 + 105.0459 C6H5N2- 1 105.0458 0.31 + 115.03 C7H3N2- 1 115.0302 -1.33 + 117.046 C7H5N2- 2 117.0458 1.5 + 118.0536 C7H6N2- 1 118.0536 -0.32 + 128.038 C8H4N2- 1 128.038 -0.32 + 129.0457 C8H5N2- 1 129.0458 -0.79 + 130.0536 C8H6N2- 1 130.0536 -0.66 + 131.0615 C8H7N2- 2 131.0615 0.29 + 133.0407 C7H5N2O- 1 133.0407 -0.33 + 134.0443 C5H9FNS- 1 134.0445 -1.72 + 145.0404 C8H5N2O- 1 145.0407 -2.48 + 146.0485 C8H6N2O- 1 146.0486 -0.67 + 156.0328 C9H4N2O- 1 156.0329 -0.91 + 159.0195 C8H3N2O2- 2 159.02 -3.27 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 63.9624 3586182 40 + 65.0146 2060991.5 23 + 68.9958 1731144.5 19 + 93.0014 1828603.4 20 + 103.0426 430066.2 4 + 105.0459 1405822.4 16 + 115.03 3969088.2 45 + 117.046 1093665.9 12 + 118.0536 913755.7 10 + 128.038 654683.4 7 + 129.0457 14594007 166 + 130.0536 87493184 999 + 131.0615 7898665 90 + 133.0407 20154708 230 + 134.0443 481166.5 5 + 145.0404 1807029.8 20 + 146.0485 9503675 108 + 156.0328 5491029.5 62 + 159.0195 1587694.8 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013057.txt b/Eawag/MSBNK-Eawag-EQ10013057.txt new file mode 100644 index 00000000000..333d63baf9b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013057.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10013057 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.545 min +MS$FOCUSED_ION: BASE_PEAK 514.1426 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00o0-3900000000-85e261c7ff1abb35a213 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.44 + 64.0067 C3N2- 1 64.0067 0.8 + 64.0195 C4H2N- 1 64.0193 4.21 + 65.0145 C3HN2- 1 65.0145 -0.7 + 68.9959 CF3- 1 68.9958 1.64 + 74.0037 C5N- 1 74.0036 1.47 + 88.0195 C6H2N- 1 88.0193 2.34 + 89.0146 C5HN2- 1 89.0145 1.18 + 91.0305 C5H3N2- 1 91.0302 3.81 + 93.0016 C2H5O2S- 2 93.0016 -0.1 + 115.0301 C7H3N2- 1 115.0302 -1 + 117.0461 C7H5N2- 2 117.0458 2.21 + 128.0382 C8H4N2- 2 128.038 1.47 + 129.0458 C8H5N2- 1 129.0458 -0.43 + 130.0535 C8H6N2- 1 130.0536 -0.77 + 131.0614 C8H7N2- 1 131.0615 -0.76 + 133.0408 C7H5N2O- 2 133.0407 0.36 + 145.0407 C8H5N2O- 1 145.0407 -0.59 + 146.0484 C8H6N2O- 1 146.0486 -1.29 + 156.0324 C9H4N2O- 1 156.0329 -2.96 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 63.9624 9130801 430 + 64.0067 1346310.4 63 + 64.0195 959237.8 45 + 65.0145 10120438 477 + 68.9959 766474.5 36 + 74.0037 1007483.5 47 + 88.0195 1039690.7 49 + 89.0146 1392514.5 65 + 91.0305 1166257.4 55 + 93.0016 591690.4 27 + 115.0301 10703729 505 + 117.0461 615018.6 29 + 128.0382 1057109.1 49 + 129.0458 20250732 955 + 130.0535 21166430 999 + 131.0614 2573563 121 + 133.0408 3809718.5 179 + 145.0407 1189577.4 56 + 146.0484 1630321.4 76 + 156.0324 1598072.6 75 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013058.txt b/Eawag/MSBNK-Eawag-EQ10013058.txt new file mode 100644 index 00000000000..d5caa6701fe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013058.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10013058 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.545 min +MS$FOCUSED_ION: BASE_PEAK 514.1426 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02t9-9400000000-1edc8dc5c338b0750773 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.68 + 64.0067 C3N2- 1 64.0067 -0.4 + 64.0191 C4H2N- 1 64.0193 -2.59 + 65.0145 C3HN2- 1 65.0145 -0.81 + 74.0037 C5N- 1 74.0036 0.85 + 88.0195 C6H2N- 1 88.0193 2.26 + 89.0144 C5HN2- 1 89.0145 -1.9 + 91.0304 C5H3N2- 1 91.0302 2.39 + 115.0301 C7H3N2- 1 115.0302 -0.87 + 117.0459 C7H5N2- 1 117.0458 0.39 + 128.0381 C8H4N2- 2 128.038 1.11 + 129.0458 C8H5N2- 1 129.0458 -0.55 + 130.0538 C8H6N2- 2 130.0536 1.46 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 63.9624 13560916 668 + 64.0067 2570052.5 126 + 64.0191 1801798 88 + 65.0145 20269962 999 + 74.0037 2122347.2 104 + 88.0195 964082.2 47 + 89.0144 4082011 201 + 91.0304 1130717.1 55 + 115.0301 6379878.5 314 + 117.0459 845655.1 41 + 128.0381 1393366.2 68 + 129.0458 9579039 472 + 130.0538 2549965.8 125 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013059.txt b/Eawag/MSBNK-Eawag-EQ10013059.txt new file mode 100644 index 00000000000..80560b58210 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013059.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10013059 +RECORD_TITLE: BI-3047; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100130 +CH$NAME: BI-3047 +CH$NAME: 2-[(4S)-4-[(5-ethylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-5-fluorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H25F4N3O4S +CH$EXACT_MASS: 515.15019016 +CH$SMILES: CCS(=O)(=O)C1=CC2=C(NC(C[C@@](O)(CC(C)(C)C3=C(C=C(F)C=C3)C(N)=O)C(F)(F)F)=C2)C=N1 +CH$IUPAC: InChI=1S/C23H25F4N3O4S/c1-4-35(33,34)19-8-13-7-15(30-18(13)11-29-19)10-22(32,23(25,26)27)12-21(2,3)17-6-5-14(24)9-16(17)20(28)31/h5-9,11,30,32H,4,10,12H2,1-3H3,(H2,28,31)/t22-/m1/s1 +CH$LINK: PUBCHEM CID:58026161 +CH$LINK: INCHIKEY AUIFRJWXYUNPPV-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-546 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.545 min +MS$FOCUSED_ION: BASE_PEAK 514.1426 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.1429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02t9-9000000000-f70bfb2305c88dfdfd5c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.98 + 64.0067 C3N2- 1 64.0067 -0.04 + 64.0192 C4H2N- 1 64.0193 -1.16 + 65.0145 C3HN2- 1 65.0145 -0.81 + 74.0035 C5N- 1 74.0036 -1.21 + 88.0197 C6H2N- 2 88.0193 4.6 + 89.0144 C5HN2- 1 89.0145 -1.3 + 91.0306 C5H3N2- 1 91.0302 4.73 + 115.0302 C7H3N2- 1 115.0302 0.26 + 128.0382 C8H4N2- 2 128.038 1.59 + 129.0456 C8H5N2- 1 129.0458 -1.61 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 63.9624 15037092 727 + 64.0067 1867258.5 90 + 64.0192 1839338 88 + 65.0145 20662106 999 + 74.0035 1731345.1 83 + 88.0197 552531 26 + 89.0144 4938523 238 + 91.0306 474522.2 22 + 115.0302 1728103.6 83 + 128.0382 363388.5 17 + 129.0456 2521083.8 121 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013101.txt b/Eawag/MSBNK-Eawag-EQ10013101.txt new file mode 100644 index 00000000000..b5d05879a40 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013101.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10013101 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.904 min +MS$FOCUSED_ION: BASE_PEAK 433.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.1174 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0000900000-7b1979a0ed6e099bc959 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 416.0909 C17H20F2N3O3S2+ 1 416.0909 0.12 + 433.1176 C17H23F2N4O3S2+ 1 433.1174 0.44 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 416.0909 105936368 448 + 433.1176 236055152 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013102.txt b/Eawag/MSBNK-Eawag-EQ10013102.txt new file mode 100644 index 00000000000..dcbd13d615e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013102.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10013102 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.904 min +MS$FOCUSED_ION: BASE_PEAK 433.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.1174 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0159-0003900000-3b63dc7b75e7cd6c8787 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 270.1052 C14H16F2O3+ 4 270.1062 -3.89 + 299.0782 C17H14FNOS+ 7 299.0775 2.53 + 350.0991 C16H20N3O2S2+ 3 350.0991 0 + 353.1239 C16H19F2N4OS+ 2 353.1242 -0.89 + 370.1057 C16H21FN3O2S2+ 2 370.1054 0.8 + 390.1118 C16H22F2N3O2S2+ 1 390.1116 0.57 + 396.0841 C17H19FN3O3S2+ 1 396.0846 -1.46 + 416.0909 C17H20F2N3O3S2+ 1 416.0909 0.19 + 433.1176 C17H23F2N4O3S2+ 1 433.1174 0.51 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 270.1052 2042872.5 18 + 299.0782 3205301 29 + 350.0991 22625690 209 + 353.1239 5898146.5 54 + 370.1057 22668816 209 + 390.1118 26004608 240 + 396.0841 715842.8 6 + 416.0909 108024968 999 + 433.1176 105375496 974 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013103.txt b/Eawag/MSBNK-Eawag-EQ10013103.txt new file mode 100644 index 00000000000..fb201f15264 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013103.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ10013103 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.904 min +MS$FOCUSED_ION: BASE_PEAK 433.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.1174 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0069400000-3306c30a75f300b7311b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 188.0414 C4H14NO3S2+ 2 188.041 2.45 + 216.059 C11H10N3S+ 4 216.059 0.04 + 217.0664 C13H10FO2+ 4 217.0659 2.17 + 230.0744 C12H12N3S+ 5 230.0746 -1.19 + 270.1064 C14H16F2O3+ 6 270.1062 0.63 + 271.1129 C12H15F2N3O2+ 4 271.1127 0.8 + 282.0505 C9H15FN2O3S2+ 5 282.0503 0.73 + 288.0972 C9H21FN2O3S2+ 5 288.0972 -0.17 + 290.1119 C12H18F2N3OS+ 5 290.1133 -4.75 + 299.0772 C12H13F2N4OS+ 6 299.0773 -0.06 + 310.1183 C15H18F2N3S+ 5 310.1184 -0.22 + 313.0946 C15H17F2NO2S+ 2 313.0943 0.97 + 316.092 C16H15FN3OS+ 3 316.0914 1.68 + 317.099 C13H21N2O3S2+ 3 317.0988 0.66 + 336.0981 C16H16F2N3OS+ 2 336.0977 1.27 + 337.1029 C16H18FN2O3S+ 2 337.1017 3.61 + 349.0915 C16H19N3O2S2+ 3 349.0913 0.47 + 350.0992 C16H20N3O2S2+ 3 350.0991 0.18 + 353.124 C16H19F2N4OS+ 2 353.1242 -0.55 + 368.0898 C16H19FN3O2S2+ 2 368.0897 0.2 + 370.106 C16H21FN3O2S2+ 2 370.1054 1.79 + 390.1116 C16H22F2N3O2S2+ 1 390.1116 -0.05 + 396.0849 C17H19FN3O3S2+ 1 396.0846 0.62 + 416.091 C17H20F2N3O3S2+ 1 416.0909 0.41 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 188.0414 664411 12 + 216.059 14410538 281 + 217.0664 1571052.2 30 + 230.0744 2581527.5 50 + 270.1064 21349042 417 + 271.1129 6344147 124 + 282.0505 3631568.2 71 + 288.0972 1149855.6 22 + 290.1119 3810758.5 74 + 299.0772 19928078 389 + 310.1183 9624558 188 + 313.0946 685615.6 13 + 316.092 5028244.5 98 + 317.099 2067037.8 40 + 336.0981 18510552 362 + 337.1029 2104449.5 41 + 349.0915 2788894 54 + 350.0992 27365272 535 + 353.124 5852849 114 + 368.0898 1660912.8 32 + 370.106 7676057.5 150 + 390.1116 12611752 246 + 396.0849 11417032 223 + 416.091 51065920 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013104.txt b/Eawag/MSBNK-Eawag-EQ10013104.txt new file mode 100644 index 00000000000..1831b465d14 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013104.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ10013104 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.904 min +MS$FOCUSED_ION: BASE_PEAK 433.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.1174 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0600-0092000000-154569eb54312167c421 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 188.0404 C10H8N2S+ 3 188.0403 0.45 + 203.0511 C7H7F2N3O2+ 5 203.0501 4.78 + 204.0591 C10H10N3S+ 4 204.059 0.5 + 216.0591 C11H10N3S+ 5 216.059 0.4 + 220.0339 C10H7FN3S+ 5 220.0339 -0.09 + 228.0593 C11H10F2O3+ 5 228.0593 0.12 + 230.0744 C12H12N3S+ 5 230.0746 -1.19 + 256.0722 C5H18F2N2O3S2+ 6 256.0721 0.29 + 256.097 C5H20F2N3O2S2+ 6 256.096 4.08 + 258.106 C14H16N3S+ 6 258.1059 0.1 + 262.0455 C9H10F2N3O2S+ 6 262.0456 -0.67 + 269.0981 C15H15N3S+ 6 269.0981 -0.07 + 270.1064 C14H16F2O3+ 6 270.1062 0.63 + 271.1117 C12H15F2N3O2+ 5 271.1127 -3.47 + 274.0808 C14H13FN3S+ 5 274.0809 -0.27 + 281.0868 C14H16FNO2S+ 7 281.088 -4.43 + 282.0511 C17H11FOS+ 4 282.0509 0.58 + 288.0971 C9H21FN2O3S2+ 5 288.0972 -0.38 + 290.112 C12H18F2N3OS+ 5 290.1133 -4.64 + 296.0654 C16H11FN3S+ 4 296.0652 0.61 + 299.0768 C12H13F2N4OS+ 6 299.0773 -1.39 + 310.1183 C15H18F2N3S+ 5 310.1184 -0.32 + 316.0917 C16H15FN3OS+ 3 316.0914 0.91 + 317.0979 C13H21N2O3S2+ 3 317.0988 -2.81 + 336.0978 C16H16F2N3OS+ 2 336.0977 0.45 + 349.0915 C16H19N3O2S2+ 3 349.0913 0.39 + 416.0895 C17H20F2N3O3S2+ 1 416.0909 -3.18 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 188.0404 3083628.5 135 + 203.0511 2117491.8 93 + 204.0591 860541.6 37 + 216.0591 22696950 999 + 220.0339 1623592.1 71 + 228.0593 1893803.5 83 + 230.0744 5261663 231 + 256.0722 11941844 525 + 256.097 2500848.2 110 + 258.106 7612765.5 335 + 262.0455 3646982 160 + 269.0981 3415660 150 + 270.1064 21742834 957 + 271.1117 3517536.5 154 + 274.0808 15521184 683 + 281.0868 2364230.5 104 + 282.0511 18434528 811 + 288.0971 2984831.5 131 + 290.112 7281066.5 320 + 296.0654 1023809.8 45 + 299.0768 9628147 423 + 310.1183 5163760.5 227 + 316.0917 14210510 625 + 317.0979 1870192.9 82 + 336.0978 12395693 545 + 349.0915 2050989.2 90 + 416.0895 2954302.2 130 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013105.txt b/Eawag/MSBNK-Eawag-EQ10013105.txt new file mode 100644 index 00000000000..8b04ee45b63 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013105.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ10013105 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.904 min +MS$FOCUSED_ION: BASE_PEAK 433.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.1174 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00xr-0090000000-2990bf96cb0a8afd772f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.17 + 67.0542 C5H7+ 2 67.0542 -0.36 + 82.065 C5H8N+ 2 82.0651 -1.25 + 174.0245 C9H6N2S+ 3 174.0246 -0.59 + 188.0408 C4H14NO3S2+ 3 188.041 -0.88 + 192.0154 C9H5FN2S+ 4 192.0152 0.93 + 200.0626 C5H13FN2O3S+ 5 200.0625 0.16 + 202.0416 C10H5FN3O+ 5 202.0411 2.29 + 203.0493 C7H7F2N3O2+ 5 203.0501 -3.79 + 204.0589 C10H10N3S+ 5 204.059 -0.4 + 205.0433 C10H9N2OS+ 3 205.043 1.21 + 206.031 C2H11FN4O2S2+ 5 206.0302 4.07 + 214.0438 C10H8F2O3+ 5 214.0436 0.88 + 216.0587 C11H10N3S+ 5 216.059 -1.37 + 220.034 C10H7FN3S+ 6 220.0339 0.33 + 234.0496 C11H9FN3S+ 6 234.0496 0.01 + 241.0654 C10H9F2N3O2+ 3 241.0657 -1.31 + 242.0742 C13H12N3S+ 5 242.0746 -1.74 + 244.0911 C7H20N2O3S2+ 5 244.091 0.54 + 255.0813 C14H10FN3O+ 4 255.0802 4.07 + 256.0947 C5H20F2N3O2S2+ 6 256.096 -4.97 + 258.1057 C14H16N3S+ 5 258.1059 -0.85 + 262.0452 C9H10F2N3O2S+ 6 262.0456 -1.72 + 262.0785 C16H9FN3+ 3 262.0775 3.71 + 269.0974 C15H15N3S+ 4 269.0981 -2.57 + 270.1065 C14H16F2O3+ 5 270.1062 1.08 + 271.1114 C12H15F2N3O2+ 4 271.1127 -4.83 + 274.0807 C14H13FN3S+ 5 274.0809 -0.6 + 282.0509 C17H11FOS+ 5 282.0509 -0.17 + 288.0974 C9H21FN2O3S2+ 5 288.0972 0.68 + 290.1139 C12H18F2N3OS+ 4 290.1133 1.98 + 299.0787 C17H14FNOS+ 5 299.0775 4.27 + 336.0991 C16H16F2N3OS+ 2 336.0977 4.27 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 55.0542 1619780 81 + 67.0542 938279.2 47 + 82.065 1624614 81 + 174.0245 1300142.8 65 + 188.0408 5376222 270 + 192.0154 2014997.2 101 + 200.0626 886571.9 44 + 202.0416 4389917.5 220 + 203.0493 3229796.2 162 + 204.0589 3853519.2 193 + 205.0433 1148791.8 57 + 206.031 721311.8 36 + 214.0438 2185375.2 109 + 216.0587 19875308 999 + 220.034 4569075 229 + 234.0496 3863756.2 194 + 241.0654 833963.6 41 + 242.0742 2374722 119 + 244.0911 1935185.8 97 + 255.0813 1173246.6 58 + 256.0947 2841565.8 142 + 258.1057 6142289 308 + 262.0452 6113344.5 307 + 262.0785 1020098.1 51 + 269.0974 1644995.4 82 + 270.1065 12268453 616 + 271.1114 598482.7 30 + 274.0807 11721813 589 + 282.0509 8275818 415 + 288.0974 1596466.9 80 + 290.1139 3646627.5 183 + 299.0787 720418 36 + 336.0991 1273395.4 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013106.txt b/Eawag/MSBNK-Eawag-EQ10013106.txt new file mode 100644 index 00000000000..9a9e9b2dadb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013106.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ10013106 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.904 min +MS$FOCUSED_ION: BASE_PEAK 433.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.1174 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00tr-0390000000-f2a8e9b29250bf1762d9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 2.18 + 67.0544 C5H7+ 1 67.0542 3.05 + 82.0652 C5H8N+ 2 82.0651 0.89 + 143.0603 C9H7N2+ 3 143.0604 -0.57 + 160.0215 C9H6NS+ 4 160.0215 -0.02 + 174.0248 C9H6N2S+ 3 174.0246 0.81 + 187.0323 C10H7N2S+ 3 187.0324 -0.79 + 188.0405 C10H8N2S+ 4 188.0403 1.26 + 191.0281 C9H7N2OS+ 3 191.0274 4.13 + 192.0147 C6H10NO2S2+ 3 192.0147 -0.05 + 202.0416 C10H5FN3O+ 5 202.0411 2.59 + 204.0588 C10H10N3S+ 5 204.059 -1 + 205.0434 C10H9N2OS+ 3 205.043 1.73 + 206.0308 C2H11FN4O2S2+ 4 206.0302 2.88 + 209.0181 C9H6FN2OS+ 4 209.0179 0.61 + 216.0589 C11H10N3S+ 5 216.059 -0.52 + 226.0426 C14H7FO2+ 4 226.0425 0.69 + 228.059 C12H10N3S+ 6 228.059 0.11 + 230.0743 C12H12N3S+ 5 230.0746 -1.39 + 232.0332 C11H7FN3S+ 4 232.0339 -2.97 + 241.0658 C10H9F2N3O2+ 3 241.0657 0.34 + 242.0743 C13H12N3S+ 5 242.0746 -1.55 + 244.0912 C7H20N2O3S2+ 5 244.091 0.79 + 256.0719 C5H18F2N2O3S2+ 6 256.0721 -0.78 + 270.1074 C14H16F2O3+ 6 270.1062 4.47 + 274.081 C14H13FN3S+ 6 274.0809 0.29 + 282.0502 C9H15FN2O3S2+ 5 282.0503 -0.24 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 55.0543 2119577 164 + 67.0544 1341940 104 + 82.0652 2047417.1 159 + 143.0603 694124.8 53 + 160.0215 1021355.6 79 + 174.0248 2409774.5 187 + 187.0323 6211344.5 482 + 188.0405 7844262 609 + 191.0281 930811.1 72 + 192.0147 3737129.5 290 + 202.0416 6359152 493 + 204.0588 3313655 257 + 205.0434 3556545.5 276 + 206.0308 1672179.4 129 + 209.0181 1535936 119 + 216.0589 12861929 999 + 226.0426 953216.2 74 + 228.059 7049473.5 547 + 230.0743 4132602 320 + 232.0332 2924527.5 227 + 241.0658 1227476.8 95 + 242.0743 2376978.8 184 + 244.0912 699685.2 54 + 256.0719 2355526.2 182 + 270.1074 3493756.8 271 + 274.081 4348239 337 + 282.0502 966001.1 75 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013107.txt b/Eawag/MSBNK-Eawag-EQ10013107.txt new file mode 100644 index 00000000000..f67d54866bb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013107.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ10013107 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.904 min +MS$FOCUSED_ION: BASE_PEAK 433.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.1174 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000l-0920000000-8e949786cce2fe4aebb0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.72 + 67.0542 C5H7+ 2 67.0542 0.09 + 82.0652 C5H8N+ 2 82.0651 0.7 + 116.0497 C8H6N+ 4 116.0495 2.12 + 134.0398 C3H4F2N4+ 4 134.0399 -0.09 + 142.0523 C9H6N2+ 2 142.0525 -2.09 + 143.0606 C9H7N2+ 3 143.0604 1.24 + 146.006 C8H4NS+ 3 146.0059 0.82 + 147.0351 C8H4FN2+ 3 147.0353 -1.08 + 148.0562 C3H13FO3S+ 4 148.0564 -1.31 + 155.06 C2H11N4O2S+ 2 155.0597 1.87 + 160.0215 C9H6NS+ 4 160.0215 -0.3 + 163.9965 C8H3FNS+ 6 163.9965 -0.02 + 173.0164 C9H5N2S+ 3 173.0168 -2.46 + 173.0509 C10H6FN2+ 4 173.051 -0.48 + 175.0325 C9H7N2S+ 3 175.0324 0.56 + 185.0166 C10H5N2S+ 4 185.0168 -1.24 + 187.0324 C10H7N2S+ 3 187.0324 -0.14 + 188.0409 C4H14NO3S2+ 3 188.041 -0.06 + 189.0489 C4H15NO3S2+ 3 189.0488 0.6 + 191.0071 C9H4FN2S+ 4 191.0074 -1.24 + 192.0149 C6H10NO2S2+ 3 192.0147 0.58 + 201.049 C11H9N2S+ 4 201.0481 4.62 + 204.0587 C10H10N3S+ 5 204.059 -1.52 + 205.0224 C2H10FN4O2S2+ 3 205.0224 0.2 + 205.0435 C10H9N2OS+ 2 205.043 2.32 + 209.0185 C9H6FN2OS+ 2 209.0179 2.87 + 226.0427 C14H7FO2+ 4 226.0425 1.1 + 227.0507 C14H8FO2+ 4 227.0503 1.85 + 228.0592 C11H10F2O3+ 6 228.0593 -0.15 + 232.034 C11H7FN3S+ 6 232.0339 0.18 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 55.0543 1636754.9 167 + 67.0542 963249.2 98 + 82.0652 1551823.4 159 + 116.0497 2279740.2 233 + 134.0398 1244725 127 + 142.0523 1906774.4 195 + 143.0606 3955930 405 + 146.006 2300624.8 235 + 147.0351 1287842 132 + 148.0562 854680.6 87 + 155.06 1810320.8 185 + 160.0215 3660786.2 375 + 163.9965 641220.6 65 + 173.0164 3090013.5 316 + 173.0509 1694363.1 173 + 175.0325 1480733.4 151 + 185.0166 2002112.6 205 + 187.0324 9742181 999 + 188.0409 5631735 577 + 189.0489 1133831.8 116 + 191.0071 3232056.5 331 + 192.0149 5879100.5 602 + 201.049 1138236.1 116 + 204.0587 941325.7 96 + 205.0224 1236109.5 126 + 205.0435 2341717.8 240 + 209.0185 2289693.2 234 + 226.0427 1670802.6 171 + 227.0507 1125894 115 + 228.0592 3703265.5 379 + 232.034 1779244.4 182 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013108.txt b/Eawag/MSBNK-Eawag-EQ10013108.txt new file mode 100644 index 00000000000..acc3738b863 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013108.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ10013108 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.904 min +MS$FOCUSED_ION: BASE_PEAK 433.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.1174 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0900000000-881862e217efef04a3bd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.004 CHF2+ 1 51.0041 -1.16 + 55.0542 C4H7+ 1 55.0542 0.1 + 63.0229 C5H3+ 2 63.0229 0.31 + 68.9793 C3HS+ 1 68.9793 -0.81 + 75.0229 C6H3+ 2 75.0229 0.08 + 104.0494 C7H6N+ 2 104.0495 -0.87 + 105.045 C6H5N2+ 2 105.0447 2.31 + 107.0292 C7H4F+ 2 107.0292 0.52 + 115.0416 C8H5N+ 3 115.0417 -0.39 + 116.0496 C8H6N+ 4 116.0495 1.07 + 128.0497 CH14F2S2+ 4 128.05 -2.02 + 129.0448 C8H5N2+ 3 129.0447 0.65 + 134.0057 C2H3FN4S+ 2 134.0057 0.08 + 134.0402 C3H4F2N4+ 4 134.0399 2.87 + 142.0526 C9H6N2+ 4 142.0525 0.06 + 143.0599 C9H7N2+ 2 143.0604 -3.66 + 146.0059 C8H4NS+ 4 146.0059 -0.23 + 147.0352 C8H4FN2+ 3 147.0353 -0.87 + 148.0563 C3H13FO3S+ 3 148.0564 -0.9 + 153.0443 C2H9N4O2S+ 2 153.0441 1.17 + 155.06 C2H11N4O2S+ 2 155.0597 1.77 + 160.0218 C9H6NS+ 4 160.0215 1.51 + 161.0166 H9N4O2S2+ 2 161.0161 3.02 + 163.9964 C8H3FNS+ 6 163.9965 -0.48 + 185.0175 C10H5N2S+ 3 185.0168 3.54 + 188.04 C10H8N2S+ 3 188.0403 -1.42 + 191.0073 C9H4FN2S+ 4 191.0074 -0.52 + 191.0271 C9H7N2OS+ 3 191.0274 -1.46 + 192.0157 C9H5FN2S+ 4 192.0152 2.36 + 214.0436 C10H8F2O3+ 4 214.0436 -0.11 + 228.0591 C12H10N3S+ 5 228.059 0.31 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 51.004 890736.5 207 + 55.0542 1288049.2 299 + 63.0229 585557.4 136 + 68.9793 1021980.7 238 + 75.0229 922420.2 214 + 104.0494 1446673 336 + 105.045 689182.8 160 + 107.0292 1642261.9 382 + 115.0416 870850.6 202 + 116.0496 4289450 999 + 128.0497 1168069.5 272 + 129.0448 3262087.5 759 + 134.0057 1534079.9 357 + 134.0402 1923579.5 447 + 142.0526 2454140.8 571 + 143.0599 2872763.5 669 + 146.0059 2744159.5 639 + 147.0352 1932549.8 450 + 148.0563 716442.1 166 + 153.0443 892987.2 207 + 155.06 2119224 493 + 160.0218 2760034.5 642 + 161.0166 1976996.9 460 + 163.9964 2146761.2 499 + 185.0175 859234.9 200 + 188.04 1849904.5 430 + 191.0073 2850105.5 663 + 191.0271 853603.3 198 + 192.0157 2155290.5 501 + 214.0436 782620.9 182 + 228.0591 809034.8 188 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013109.txt b/Eawag/MSBNK-Eawag-EQ10013109.txt new file mode 100644 index 00000000000..d20f09234de --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013109.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ10013109 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.904 min +MS$FOCUSED_ION: BASE_PEAK 433.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.1174 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00or-4900000000-60dd56a20d8eaf5a1e96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0041 CHF2+ 1 51.0041 1.01 + 63.0229 C5H3+ 2 63.0229 -1.2 + 65.0386 C5H5+ 2 65.0386 -0.15 + 68.9793 C3HS+ 1 68.9793 -0.37 + 75.0229 C6H3+ 2 75.0229 -0.63 + 77.0387 CH4FN3+ 2 77.0384 3.87 + 104.0495 C7H6N+ 2 104.0495 0.53 + 105.0445 C6H5N2+ 1 105.0447 -1.76 + 107.0292 C7H4F+ 2 107.0292 0.37 + 115.0417 C8H5N+ 3 115.0417 0.01 + 128.0497 CH14F2S2+ 4 128.05 -2.13 + 129.0447 C8H5N2+ 2 129.0447 0.17 + 134.0403 C3H4F2N4+ 4 134.0399 3.1 + 142.0531 C9H6N2+ 4 142.0525 3.92 + 143.0608 C9H7N2+ 3 143.0604 2.74 + 147.0353 C8H4FN2+ 4 147.0353 0.17 + 161.0167 H9N4O2S2+ 3 161.0161 3.59 + 173.0167 C9H5N2S+ 3 173.0168 -0.43 + 174.0247 C9H6N2S+ 3 174.0246 0.29 + 185.0163 C10H5N2S+ 3 185.0168 -2.48 + 187.0325 C10H7N2S+ 3 187.0324 0.19 + 191.0072 C9H4FN2S+ 4 191.0074 -0.68 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 51.0041 629359 199 + 63.0229 3155111.2 999 + 65.0386 1128407.5 357 + 68.9793 3150518.8 997 + 75.0229 2820203.5 892 + 77.0387 1128312.9 357 + 104.0495 1737203.8 550 + 105.0445 610741.2 193 + 107.0292 2446684.5 774 + 115.0417 1528790 484 + 128.0497 1402294.9 444 + 129.0447 2941833 931 + 134.0403 1111405.8 351 + 142.0531 1786236.6 565 + 143.0608 1126903.2 356 + 147.0353 1821338 576 + 161.0167 756866.2 239 + 173.0167 1071685.4 339 + 174.0247 851135.8 269 + 185.0163 851275 269 + 187.0325 1155403.8 365 + 191.0072 688138.8 217 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013151.txt b/Eawag/MSBNK-Eawag-EQ10013151.txt new file mode 100644 index 00000000000..42abaaf6a2b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013151.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10013151 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.872 min +MS$FOCUSED_ION: BASE_PEAK 477.1081 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ox-1009800000-810eb023f221ee68d0d2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9859 CH3O2S- 1 78.9859 -0.87 + 391.0903 C17H19N4O3S2- 1 391.0904 -0.3 + 411.0967 C17H20FN4O3S2- 1 411.0966 0.12 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 78.9859 615989.1 137 + 391.0903 4477980 999 + 411.0967 4400203 981 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013152.txt b/Eawag/MSBNK-Eawag-EQ10013152.txt new file mode 100644 index 00000000000..0c7d7054b15 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013152.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10013152 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.872 min +MS$FOCUSED_ION: BASE_PEAK 477.1081 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004l-9008000000-9373b55c49c84ee84b42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.46 + 78.9859 CH3O2S- 1 78.9859 -0.68 + 257.0501 C12H9N4OS- 4 257.0503 -0.51 + 311.0971 C16H15N4OS- 4 311.0972 -0.22 + 312.0985 C14H16F2N3OS- 4 312.0988 -0.81 + 368.0909 C16H19FN3O2S2- 2 368.0908 0.32 + 375.0667 C15H17F2N2O3S2- 1 375.0654 3.47 + 391.0902 C17H19N4O3S2- 1 391.0904 -0.46 + 411.0964 C17H20FN4O3S2- 1 411.0966 -0.55 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 63.9625 283173.5 97 + 78.9859 2893738 999 + 257.0501 41094.8 14 + 311.0971 487097.6 168 + 312.0985 52107.8 17 + 368.0909 42383.1 14 + 375.0667 48695.8 16 + 391.0902 2274058.2 785 + 411.0964 149264 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013153.txt b/Eawag/MSBNK-Eawag-EQ10013153.txt new file mode 100644 index 00000000000..b15d3b46cb3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013153.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10013153 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.872 min +MS$FOCUSED_ION: BASE_PEAK 477.1081 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-9001000000-2fc4fe0de70f73db03a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.44 + 78.9859 CH3O2S- 1 78.9859 -0.87 + 214.0449 C10H8F2O3- 5 214.0447 0.75 + 257.0504 C12H9N4OS- 5 257.0503 0.68 + 269.0509 C13H9N4OS- 3 269.0503 2.47 + 311.0969 C16H15N4OS- 4 311.0972 -1.01 + 346.0688 C16H16N3O2S2- 2 346.0689 -0.53 + 391.0892 C17H19N4O3S2- 1 391.0904 -3.19 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 63.9624 833043.1 233 + 78.9859 3559081.5 999 + 214.0449 59759.8 16 + 257.0504 152852.4 42 + 269.0509 30553.4 8 + 311.0969 219859.5 61 + 346.0688 350775.1 98 + 391.0892 32451.1 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013154.txt b/Eawag/MSBNK-Eawag-EQ10013154.txt new file mode 100644 index 00000000000..902cc047df9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013154.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ10013154 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.872 min +MS$FOCUSED_ION: BASE_PEAK 477.1081 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01t9-9000000000-400c1f0c55fa895e8830 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.5 + 78.9859 CH3O2S- 1 78.9859 -0.77 + 214.0444 C11H8N3S- 5 214.0444 -0.4 + 226.044 C12H8N3S- 5 226.0444 -1.74 + 269.0495 C13H9N4OS- 4 269.0503 -2.63 + 346.0692 C16H16N3O2S2- 3 346.0689 0.62 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 63.9624 1592055.2 562 + 78.9859 2829060.2 999 + 214.0444 149889.1 52 + 226.044 29349 10 + 269.0495 20802.7 7 + 346.0692 47743.4 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013155.txt b/Eawag/MSBNK-Eawag-EQ10013155.txt new file mode 100644 index 00000000000..da702503507 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013155.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10013155 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.872 min +MS$FOCUSED_ION: BASE_PEAK 477.1081 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03fr-9000000000-c61fa597767bd8ae37c4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.62 + 78.9858 CH3O2S- 1 78.9859 -0.97 + 214.0437 C11H8N3S- 4 214.0444 -3.32 + 226.044 C12H8N3S- 5 226.0444 -1.88 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 63.9624 2480317.2 999 + 78.9858 2019957.9 813 + 214.0437 103691.6 41 + 226.044 42149.4 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013156.txt b/Eawag/MSBNK-Eawag-EQ10013156.txt new file mode 100644 index 00000000000..fe4a9280043 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013156.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10013156 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.872 min +MS$FOCUSED_ION: BASE_PEAK 477.1081 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-5a1e55efb71cd0693b88 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9759 CNS- 1 57.9757 3.4 + 63.9624 O2S- 1 63.9624 -0.38 + 78.9859 CH3O2S- 1 78.9859 -0.77 + 214.0447 C10H8F2O3- 5 214.0447 0.18 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.9759 19535.2 6 + 63.9624 3208642 999 + 78.9859 1275314.2 397 + 214.0447 31356.3 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013157.txt b/Eawag/MSBNK-Eawag-EQ10013157.txt new file mode 100644 index 00000000000..8ae030edaf5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013157.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10013157 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.872 min +MS$FOCUSED_ION: BASE_PEAK 477.1081 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-8224d7e5456d68850154 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 0.64 + 63.9624 O2S- 1 63.9624 -0.38 + 78.9859 CH3O2S- 1 78.9859 -0.87 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.9757 17405.1 4 + 63.9624 3662606 999 + 78.9859 424053.6 115 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013158.txt b/Eawag/MSBNK-Eawag-EQ10013158.txt new file mode 100644 index 00000000000..c7dbd7f5af1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013158.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10013158 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.872 min +MS$FOCUSED_ION: BASE_PEAK 477.1081 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-5361f67495a8947114b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9756 CNS- 1 57.9757 -0.94 + 63.9624 O2S- 1 63.9624 -0.26 + 78.9859 CH3O2S- 1 78.9859 -0.68 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.9756 35826.8 10 + 63.9624 3285073.2 999 + 78.9859 77617.5 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013159.txt b/Eawag/MSBNK-Eawag-EQ10013159.txt new file mode 100644 index 00000000000..cebbf731b78 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013159.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10013159 +RECORD_TITLE: BI_605906; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100131 +CH$NAME: BI_605906 +CH$NAME: BI605906 +CH$NAME: 3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfonylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22F2N4O3S2 +CH$EXACT_MASS: 432.110139004 +CH$SMILES: CCC(F)(F)C1=C2C(N)=C(SC2=NC(=C1)N1CCC(CC1)S(C)(=O)=O)C(N)=O +CH$IUPAC: InChI=1S/C17H22F2N4O3S2/c1-3-17(18,19)10-8-11(23-6-4-9(5-7-23)28(2,25)26)22-16-12(10)13(20)14(27-16)15(21)24/h8-9H,3-7,20H2,1-2H3,(H2,21,24) +CH$LINK: PUBCHEM CID:23652660 +CH$LINK: INCHIKEY IYHHRZBKXXKDDY-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.872 min +MS$FOCUSED_ION: BASE_PEAK 477.1081 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-4750e2fed7b3c863bf88 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.9757 CNS- 1 57.9757 0.58 + 63.9624 O2S- 1 63.9624 -0.44 + 78.986 CH3O2S- 1 78.9859 1.45 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.9757 34930.5 13 + 63.9624 2503442 999 + 78.986 18236.6 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013201.txt b/Eawag/MSBNK-Eawag-EQ10013201.txt new file mode 100644 index 00000000000..31f7e1f4d0f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013201.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10013201 +RECORD_TITLE: BIRB_796; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100132 +CH$NAME: BIRB_796 +CH$NAME: Doramapimod +CH$NAME: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H37N5O3 +CH$EXACT_MASS: 527.289640044 +CH$SMILES: CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=C2C=CC=CC2=C(OCCN2CCOCC2)C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) +CH$LINK: CHEBI 40953 +CH$LINK: PUBCHEM CID:156422 +CH$LINK: INCHIKEY MVCOAUNKQVWQHZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.653 min +MS$FOCUSED_ION: BASE_PEAK 264.6519 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000090000-9fc36fedc37972b08947 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 230.1645 C14H20N3+ 1 230.1652 -3.04 + 256.1448 C15H18N3O+ 2 256.1444 1.24 + 273.1602 C16H21N2O2+ 1 273.1598 1.54 + 528.2969 C31H38N5O3+ 1 528.2969 -0.04 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 230.1645 222762.1 1 + 256.1448 440151.6 3 + 273.1602 353255.3 2 + 528.2969 124273752 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013202.txt b/Eawag/MSBNK-Eawag-EQ10013202.txt new file mode 100644 index 00000000000..33fa825c671 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013202.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10013202 +RECORD_TITLE: BIRB_796; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100132 +CH$NAME: BIRB_796 +CH$NAME: Doramapimod +CH$NAME: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H37N5O3 +CH$EXACT_MASS: 527.289640044 +CH$SMILES: CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=C2C=CC=CC2=C(OCCN2CCOCC2)C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) +CH$LINK: CHEBI 40953 +CH$LINK: PUBCHEM CID:156422 +CH$LINK: INCHIKEY MVCOAUNKQVWQHZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.653 min +MS$FOCUSED_ION: BASE_PEAK 264.6519 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-056r-0190050000-6e4e655ebde218e94b51 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0757 C4H10NO+ 1 88.0757 0.21 + 100.0757 C5H10NO+ 1 100.0757 -0.18 + 114.0913 C6H12NO+ 1 114.0913 -0.31 + 174.1022 C10H12N3+ 1 174.1026 -1.97 + 200.0819 C11H10N3O+ 1 200.0818 0.35 + 230.1652 C14H20N3+ 1 230.1652 0 + 231.1681 C9H21N5O2+ 1 231.169 -3.9 + 256.1445 C15H18N3O+ 1 256.1444 0.05 + 257.1475 C10H19N5O3+ 1 257.1482 -2.98 + 273.1598 C16H21N2O2+ 1 273.1598 0.2 + 299.1392 C17H19N2O3+ 1 299.139 0.6 + 528.2971 C31H38N5O3+ 1 528.2969 0.31 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 88.0757 193318.5 4 + 100.0757 4699431.5 108 + 114.0913 6507000.5 150 + 174.1022 1285798.6 29 + 200.0819 258432.1 5 + 230.1652 14341347 330 + 231.1681 577549.4 13 + 256.1445 40143036 926 + 257.1475 1739079.9 40 + 273.1598 7759673.5 179 + 299.1392 4924251.5 113 + 528.2971 43291124 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013203.txt b/Eawag/MSBNK-Eawag-EQ10013203.txt new file mode 100644 index 00000000000..f8991bf23d0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013203.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10013203 +RECORD_TITLE: BIRB_796; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100132 +CH$NAME: BIRB_796 +CH$NAME: Doramapimod +CH$NAME: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H37N5O3 +CH$EXACT_MASS: 527.289640044 +CH$SMILES: CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=C2C=CC=CC2=C(OCCN2CCOCC2)C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) +CH$LINK: CHEBI 40953 +CH$LINK: PUBCHEM CID:156422 +CH$LINK: INCHIKEY MVCOAUNKQVWQHZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.653 min +MS$FOCUSED_ION: BASE_PEAK 264.6519 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0290000000-3d1b907094bea8944e9f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.71 + 70.0653 C4H8N+ 1 70.0651 2.04 + 87.0677 C4H9NO+ 1 87.0679 -2.19 + 88.0755 C4H10NO+ 1 88.0757 -2.64 + 100.0756 C5H10NO+ 1 100.0757 -0.41 + 114.0913 C6H12NO+ 1 114.0913 -0.58 + 120.0804 C8H10N+ 1 120.0808 -2.73 + 133.0759 C8H9N2+ 1 133.076 -0.83 + 147.0916 C9H11N2+ 1 147.0917 -0.29 + 158.0594 C10H8NO+ 2 158.06 -3.85 + 174.1025 C10H12N3+ 1 174.1026 -0.39 + 175.1056 C5H13N5O2+ 1 175.1064 -4.24 + 186.0908 C12H12NO+ 2 186.0913 -2.9 + 189.1388 C12H17N2+ 1 189.1386 1.03 + 200.0818 C11H10N3O+ 1 200.0818 -0.19 + 212.0709 C13H10NO2+ 1 212.0706 1.35 + 215.1412 C13H17N3+ 1 215.1417 -2.23 + 230.1651 C14H20N3+ 1 230.1652 -0.19 + 231.1685 C9H21N5O2+ 1 231.169 -2.12 + 241.1209 C14H15N3O+ 1 241.121 -0.45 + 256.1444 C15H18N3O+ 1 256.1444 -0.3 + 257.1477 C10H19N5O3+ 1 257.1482 -2.15 + 299.1393 C17H19N2O3+ 1 299.139 1.11 + 528.2972 C31H38N5O3+ 1 528.2969 0.54 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 57.0698 693666.9 11 + 70.0653 684071.6 10 + 87.0677 1066134.8 17 + 88.0755 445412.6 7 + 100.0756 4286065.5 68 + 114.0913 10572919 169 + 120.0804 299722.9 4 + 133.0759 352075.3 5 + 147.0916 864162.7 13 + 158.0594 280414 4 + 174.1025 12691112 203 + 175.1056 632167.6 10 + 186.0908 786053.2 12 + 189.1388 295579.4 4 + 200.0818 4796513.5 76 + 212.0709 1183885 18 + 215.1412 271607.6 4 + 230.1651 26276522 420 + 231.1685 2008358.8 32 + 241.1209 214474.5 3 + 256.1444 62363836 999 + 257.1477 4700165.5 75 + 299.1393 1362038.2 21 + 528.2972 259505.7 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013204.txt b/Eawag/MSBNK-Eawag-EQ10013204.txt new file mode 100644 index 00000000000..8ca10bf1d77 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013204.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ10013204 +RECORD_TITLE: BIRB_796; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100132 +CH$NAME: BIRB_796 +CH$NAME: Doramapimod +CH$NAME: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H37N5O3 +CH$EXACT_MASS: 527.289640044 +CH$SMILES: CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=C2C=CC=CC2=C(OCCN2CCOCC2)C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) +CH$LINK: CHEBI 40953 +CH$LINK: PUBCHEM CID:156422 +CH$LINK: INCHIKEY MVCOAUNKQVWQHZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.653 min +MS$FOCUSED_ION: BASE_PEAK 264.6519 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0pi0-1690000000-45017ea635df77f0c6a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.11 + 70.0651 C4H8N+ 1 70.0651 -0.24 + 84.0805 C5H10N+ 1 84.0808 -2.77 + 86.06 C4H8NO+ 1 86.06 -0.75 + 86.0965 C5H12N+ 1 86.0964 0.48 + 87.0677 C4H9NO+ 1 87.0679 -1.49 + 88.0757 C4H10NO+ 1 88.0757 -0.05 + 100.0757 C5H10NO+ 1 100.0757 0.51 + 106.0648 C7H8N+ 1 106.0651 -3.05 + 114.0913 C6H12NO+ 1 114.0913 -0.11 + 120.0807 C8H10N+ 1 120.0808 -0.76 + 130.0651 C9H8N+ 1 130.0651 0.16 + 132.0683 C8H8N2+ 1 132.0682 0.89 + 133.0761 C8H9N2+ 1 133.076 0.32 + 146.0837 C9H10N2+ 1 146.0838 -1.14 + 147.0916 C9H11N2+ 1 147.0917 -0.7 + 157.0762 C10H9N2+ 1 157.076 1.03 + 158.0602 C10H8NO+ 1 158.06 1.17 + 173.071 C10H9N2O+ 1 173.0709 0.51 + 174.1025 C10H12N3+ 1 174.1026 -0.3 + 175.0867 C10H11N2O+ 1 175.0866 0.53 + 175.1057 C5H13N5O2+ 1 175.1064 -3.98 + 185.0582 C10H7N3O+ 1 185.0584 -1.01 + 187.11 C11H13N3+ 1 187.1104 -1.91 + 189.138 C12H17N2+ 1 189.1386 -3.24 + 200.0819 C11H10N3O+ 1 200.0818 0.12 + 201.0848 C6H11N5O3+ 1 201.0856 -4.3 + 212.0707 C13H10NO2+ 1 212.0706 0.56 + 214.1343 C13H16N3+ 2 214.1339 1.88 + 215.1422 C13H17N3+ 2 215.1417 2.38 + 226.0978 C13H12N3O+ 2 226.0975 1.54 + 230.1652 C14H20N3+ 1 230.1652 0 + 231.1681 C9H21N5O2+ 1 231.169 -3.9 + 240.1127 C14H14N3O+ 1 240.1131 -1.8 + 241.1207 C14H15N3O+ 1 241.121 -1.09 + 256.1445 C15H18N3O+ 1 256.1444 0.17 + 257.1483 C10H19N5O3+ 1 257.1482 0.22 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 57.0699 4336363 150 + 70.0651 1106510.1 38 + 84.0805 607703.9 21 + 86.06 388907.7 13 + 86.0965 175414.8 6 + 87.0677 822767.4 28 + 88.0757 165471 5 + 100.0757 1891849.4 65 + 106.0648 223886.7 7 + 114.0913 6694559 232 + 120.0807 2530140.5 87 + 130.0651 1162749.2 40 + 132.0683 1396369 48 + 133.0761 2829890.8 98 + 146.0837 153917.8 5 + 147.0916 4615296 160 + 157.0762 1166173.5 40 + 158.0602 204985.1 7 + 173.071 442493.6 15 + 174.1025 20448578 710 + 175.0867 292966.3 10 + 175.1057 809423.8 28 + 185.0582 340770.6 11 + 187.11 247496.5 8 + 189.138 632677.4 21 + 200.0819 17607880 611 + 201.0848 698480.8 24 + 212.0707 423381.1 14 + 214.1343 623090.8 21 + 215.1422 1203502.6 41 + 226.0978 437892.6 15 + 230.1652 11833670 411 + 231.1681 518899.1 18 + 240.1127 392561.8 13 + 241.1207 1790849.8 62 + 256.1445 28752248 999 + 257.1483 1544820.4 53 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013205.txt b/Eawag/MSBNK-Eawag-EQ10013205.txt new file mode 100644 index 00000000000..dfdc588cc73 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013205.txt @@ -0,0 +1,140 @@ +ACCESSION: MSBNK-Eawag-EQ10013205 +RECORD_TITLE: BIRB_796; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100132 +CH$NAME: BIRB_796 +CH$NAME: Doramapimod +CH$NAME: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H37N5O3 +CH$EXACT_MASS: 527.289640044 +CH$SMILES: CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=C2C=CC=CC2=C(OCCN2CCOCC2)C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) +CH$LINK: CHEBI 40953 +CH$LINK: PUBCHEM CID:156422 +CH$LINK: INCHIKEY MVCOAUNKQVWQHZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.653 min +MS$FOCUSED_ION: BASE_PEAK 264.6519 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0kn9-1940000000-883f0f3c7b465f4b367a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.2 + 57.0699 C4H9+ 1 57.0699 -0.31 + 70.0651 C4H8N+ 1 70.0651 -0.68 + 79.0542 C6H7+ 1 79.0542 -0.11 + 84.0809 C5H10N+ 1 84.0808 1.68 + 86.06 C4H8NO+ 1 86.06 -0.31 + 86.0962 C5H12N+ 1 86.0964 -2.18 + 87.0678 C4H9NO+ 1 87.0679 -1.05 + 91.0543 C7H7+ 1 91.0542 0.59 + 93.0699 C7H9+ 1 93.0699 -0.19 + 100.0759 C5H10NO+ 1 100.0757 2.41 + 103.0542 C8H7+ 1 103.0542 -0.55 + 106.0652 C7H8N+ 1 106.0651 0.55 + 107.0731 C7H9N+ 1 107.073 1.27 + 114.0912 C6H12NO+ 1 114.0913 -0.85 + 118.0652 C8H8N+ 1 118.0651 0.95 + 120.0808 C8H10N+ 1 120.0808 -0.06 + 130.065 C9H8N+ 1 130.0651 -1.01 + 132.0683 C8H8N2+ 1 132.0682 0.78 + 133.076 C8H9N2+ 1 133.076 0.09 + 142.0524 C9H6N2+ 1 142.0525 -1.13 + 143.0605 C9H7N2+ 1 143.0604 0.92 + 145.076 C9H9N2+ 1 145.076 -0.11 + 146.0598 C9H8NO+ 1 146.06 -1.83 + 146.0839 C9H10N2+ 1 146.0838 0.22 + 147.0916 C9H11N2+ 1 147.0917 -0.18 + 157.0761 C10H9N2+ 1 157.076 0.25 + 158.0473 C9H6N2O+ 1 158.0475 -0.93 + 159.0794 C9H9N3+ 1 159.0791 2.12 + 172.0873 C10H10N3+ 1 172.0869 1.97 + 173.0713 C10H9N2O+ 1 173.0709 1.83 + 173.1074 C11H13N2+ 1 173.1073 0.46 + 174.1023 C10H12N3+ 1 174.1026 -1.79 + 175.0869 C10H11N2O+ 1 175.0866 2.01 + 175.1062 C5H13N5O2+ 1 175.1064 -1.1 + 185.0584 C10H7N3O+ 1 185.0584 0.06 + 187.1104 C11H13N3+ 1 187.1104 0.05 + 189.139 C12H17N2+ 1 189.1386 2.16 + 200.0819 C11H10N3O+ 1 200.0818 0.12 + 213.0897 C12H11N3O+ 1 213.0897 -0.02 + 214.1338 C13H16N3+ 1 214.1339 -0.33 + 215.1415 C13H17N3+ 1 215.1417 -0.81 + 226.0981 C13H12N3O+ 2 226.0975 2.89 + 230.165 C14H20N3+ 1 230.1652 -0.79 + 240.1132 C14H14N3O+ 1 240.1131 0.1 + 241.121 C14H15N3O+ 1 241.121 0.05 + 256.1444 C15H18N3O+ 1 256.1444 -0.07 + 257.1478 C10H19N5O3+ 1 257.1482 -1.68 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 56.0495 291040.8 25 + 57.0699 6881331 591 + 70.0651 1487340.9 127 + 79.0542 252419.7 21 + 84.0809 404878.3 34 + 86.06 458588.1 39 + 86.0962 194049.2 16 + 87.0678 432632.7 37 + 91.0543 228571.4 19 + 93.0699 154808.8 13 + 100.0759 952776.9 81 + 103.0542 478381.8 41 + 106.0652 893483.8 76 + 107.0731 324700.8 27 + 114.0912 3502950 301 + 118.0652 266175.8 22 + 120.0808 5663490.5 487 + 130.065 3606977.8 310 + 132.0683 5208545.5 447 + 133.076 6152294 529 + 142.0524 323594.2 27 + 143.0605 271437.7 23 + 145.076 1447143.2 124 + 146.0598 288334.4 24 + 146.0839 482525.4 41 + 147.0916 5456877 469 + 157.0761 2160695 185 + 158.0473 365097.1 31 + 159.0794 436849.9 37 + 172.0873 408649.3 35 + 173.0713 754727.8 64 + 173.1074 440251.4 37 + 174.1023 9653818 830 + 175.0869 366325.4 31 + 175.1062 402406.4 34 + 185.0584 756007.5 65 + 187.1104 403420 34 + 189.139 547126.5 47 + 200.0819 11616029 999 + 213.0897 431745.1 37 + 214.1338 2444953.8 210 + 215.1415 1017866.9 87 + 226.0981 1751093.9 150 + 230.165 1902628.1 163 + 240.1132 2759151.2 237 + 241.121 1602005.2 137 + 256.1444 4863855.5 418 + 257.1478 306229.4 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013206.txt b/Eawag/MSBNK-Eawag-EQ10013206.txt new file mode 100644 index 00000000000..c6370db7d38 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013206.txt @@ -0,0 +1,142 @@ +ACCESSION: MSBNK-Eawag-EQ10013206 +RECORD_TITLE: BIRB_796; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100132 +CH$NAME: BIRB_796 +CH$NAME: Doramapimod +CH$NAME: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H37N5O3 +CH$EXACT_MASS: 527.289640044 +CH$SMILES: CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=C2C=CC=CC2=C(OCCN2CCOCC2)C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) +CH$LINK: CHEBI 40953 +CH$LINK: PUBCHEM CID:156422 +CH$LINK: INCHIKEY MVCOAUNKQVWQHZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.653 min +MS$FOCUSED_ION: BASE_PEAK 264.6519 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-1920000000-e0ae0df90398ef1336e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.97 + 57.0572 C3H7N+ 1 57.0573 -2.6 + 57.0699 C4H9+ 1 57.0699 -0.18 + 70.0651 C4H8N+ 1 70.0651 -0.24 + 79.0543 C6H7+ 1 79.0542 0.76 + 84.0805 C5H10N+ 1 84.0808 -3.04 + 86.06 C4H8NO+ 1 86.06 -0.66 + 86.0964 C5H12N+ 1 86.0964 -0.23 + 91.0541 C7H7+ 1 91.0542 -1.84 + 93.0697 C7H9+ 1 93.0699 -2 + 100.0757 C5H10NO+ 1 100.0757 -0.03 + 103.054 C8H7+ 1 103.0542 -1.73 + 104.0495 C7H6N+ 1 104.0495 0.45 + 106.0653 C7H8N+ 1 106.0651 1.2 + 107.0731 C7H9N+ 1 107.073 1.06 + 114.0914 C6H12NO+ 1 114.0913 0.36 + 116.0496 C8H6N+ 1 116.0495 1.46 + 117.0576 C8H7N+ 1 117.0573 2.64 + 118.065 C8H8N+ 1 118.0651 -0.99 + 119.0606 C7H7N2+ 1 119.0604 1.49 + 120.0807 C8H10N+ 1 120.0808 -0.25 + 130.0651 C9H8N+ 1 130.0651 -0.54 + 131.0601 C8H7N2+ 1 131.0604 -2.02 + 131.0724 C9H9N+ 1 131.073 -4.37 + 132.0682 C8H8N2+ 1 132.0682 0.2 + 133.0761 C8H9N2+ 1 133.076 0.21 + 142.052 C9H6N2+ 1 142.0525 -3.6 + 143.0599 C9H7N2+ 1 143.0604 -3.66 + 145.0759 C9H9N2+ 1 145.076 -0.96 + 146.06 C9H8NO+ 1 146.06 -0.58 + 146.0835 C9H10N2+ 1 146.0838 -2.6 + 147.0917 C9H11N2+ 1 147.0917 0.23 + 157.0629 C9H7N3+ 1 157.0634 -3.61 + 157.0764 C10H9N2+ 1 157.076 2.1 + 158.0473 C9H6N2O+ 1 158.0475 -1.03 + 159.0784 C9H9N3+ 1 159.0791 -4.5 + 159.092 C10H11N2+ 1 159.0917 2.1 + 172.087 C10H10N3+ 1 172.0869 0.28 + 173.0716 C10H9N2O+ 1 173.0709 3.86 + 183.0909 C12H11N2+ 1 183.0917 -4.11 + 187.11 C11H13N3+ 1 187.1104 -1.99 + 197.1069 C13H13N2+ 1 197.1073 -1.99 + 200.0819 C11H10N3O+ 1 200.0818 0.5 + 200.1181 C12H14N3+ 1 200.1182 -0.76 + 213.0904 C12H11N3O+ 2 213.0897 3.42 + 214.134 C13H16N3+ 1 214.1339 0.81 + 215.1412 C13H17N3+ 1 215.1417 -2.16 + 226.0974 C13H12N3O+ 1 226.0975 -0.48 + 240.1133 C14H14N3O+ 2 240.1131 0.74 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 56.0494 197286 27 + 57.0572 231612.3 32 + 57.0699 4128203.2 573 + 70.0651 1227403.5 170 + 79.0543 806364.1 112 + 84.0805 280120.3 38 + 86.06 190508.1 26 + 86.0964 150589 20 + 91.0541 822563.9 114 + 93.0697 408875.1 56 + 100.0757 381477.6 53 + 103.054 652337.2 90 + 104.0495 193901.2 26 + 106.0653 1222181.2 169 + 107.0731 385818 53 + 114.0914 1190701.5 165 + 116.0496 220561.9 30 + 117.0576 312331.3 43 + 118.065 619114.9 86 + 119.0606 213625.1 29 + 120.0807 6244493.5 868 + 130.0651 4301132 598 + 131.0601 329306.2 45 + 131.0724 539526.4 75 + 132.0682 7185093 999 + 133.0761 5367243 746 + 142.052 704391.2 97 + 143.0599 365960.3 50 + 145.0759 1708461.5 237 + 146.06 408916 56 + 146.0835 779569.6 108 + 147.0917 3326907.8 462 + 157.0629 199664.7 27 + 157.0764 1476786.5 205 + 158.0473 677205.5 94 + 159.0784 312547.2 43 + 159.092 361273.1 50 + 172.087 368691.6 51 + 173.0716 596618.8 82 + 183.0909 148999.7 20 + 187.11 426885.4 59 + 197.1069 376932.3 52 + 200.0819 2461888.2 342 + 200.1181 846967.4 117 + 213.0904 167635.7 23 + 214.134 3235679.2 449 + 215.1412 364042.3 50 + 226.0974 2149178 298 + 240.1133 3393849 471 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013207.txt b/Eawag/MSBNK-Eawag-EQ10013207.txt new file mode 100644 index 00000000000..63f65b71152 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013207.txt @@ -0,0 +1,160 @@ +ACCESSION: MSBNK-Eawag-EQ10013207 +RECORD_TITLE: BIRB_796; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100132 +CH$NAME: BIRB_796 +CH$NAME: Doramapimod +CH$NAME: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H37N5O3 +CH$EXACT_MASS: 527.289640044 +CH$SMILES: CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=C2C=CC=CC2=C(OCCN2CCOCC2)C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) +CH$LINK: CHEBI 40953 +CH$LINK: PUBCHEM CID:156422 +CH$LINK: INCHIKEY MVCOAUNKQVWQHZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.653 min +MS$FOCUSED_ION: BASE_PEAK 264.6519 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-2900000000-8b95a73c8655a7783f56 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 1.44 + 57.0573 C3H7N+ 1 57.0573 0.81 + 57.0698 C4H9+ 1 57.0699 -1.51 + 65.0384 C5H5+ 1 65.0386 -2.03 + 68.0496 C4H6N+ 1 68.0495 1.54 + 70.0651 C4H8N+ 1 70.0651 0.08 + 77.0385 C6H5+ 1 77.0386 -1.1 + 78.0462 C6H6+ 1 78.0464 -2.21 + 79.0543 C6H7+ 1 79.0542 0.47 + 80.0495 C5H6N+ 1 80.0495 -0.13 + 89.0388 C7H5+ 1 89.0386 2.5 + 91.0542 C7H7+ 1 91.0542 -0.58 + 92.0497 C6H6N+ 1 92.0495 2.55 + 93.0575 C6H7N+ 1 93.0573 1.89 + 93.0699 C7H9+ 1 93.0699 -0.11 + 95.0494 C6H7O+ 1 95.0491 2.34 + 103.0414 C7H5N+ 1 103.0417 -2.52 + 103.0542 C8H7+ 1 103.0542 -0.1 + 104.0495 C7H6N+ 1 104.0495 -0.13 + 105.0448 C6H5N2+ 1 105.0447 0.49 + 105.0574 C7H7N+ 1 105.0573 1.34 + 106.0651 C7H8N+ 1 106.0651 -0.39 + 107.0728 C7H9N+ 1 107.073 -1.58 + 109.065 C7H9O+ 1 109.0648 1.47 + 115.0544 C9H7+ 1 115.0542 1.64 + 116.0495 C8H6N+ 1 116.0495 0.08 + 117.0572 C8H7N+ 1 117.0573 -0.88 + 118.0526 C7H6N2+ 1 118.0525 0.78 + 118.0651 C8H8N+ 1 118.0651 -0.02 + 119.0606 C7H7N2+ 1 119.0604 2.19 + 120.0808 C8H10N+ 1 120.0808 -0.06 + 128.0497 C9H6N+ 1 128.0495 1.93 + 130.0529 C8H6N2+ 1 130.0525 2.76 + 130.065 C9H8N+ 1 130.0651 -1.25 + 131.0604 C8H7N2+ 1 131.0604 -0.04 + 131.0727 C9H9N+ 1 131.073 -1.81 + 132.0682 C8H8N2+ 1 132.0682 0.31 + 133.076 C8H9N2+ 1 133.076 -0.48 + 142.0526 C9H6N2+ 1 142.0525 0.16 + 145.0759 C9H9N2+ 1 145.076 -0.64 + 146.0595 C9H8NO+ 1 146.06 -3.71 + 146.0839 C9H10N2+ 1 146.0838 0.63 + 147.0917 C9H11N2+ 1 147.0917 0.44 + 155.0606 C10H7N2+ 1 155.0604 1.7 + 157.0627 C9H7N3+ 1 157.0634 -4.59 + 157.0767 C10H9N2+ 1 157.076 4.24 + 158.0474 C9H6N2O+ 1 158.0475 -0.36 + 159.0916 C10H11N2+ 1 159.0917 -0.49 + 173.0713 C10H9N2O+ 1 173.0709 2.27 + 173.1077 C11H13N2+ 1 173.1073 2.13 + 182.0839 C12H10N2+ 1 182.0838 0.05 + 183.092 C12H11N2+ 1 183.0917 1.56 + 197.1076 C13H13N2+ 1 197.1073 1.41 + 198.1028 C12H12N3+ 1 198.1026 1.28 + 200.1178 C12H14N3+ 1 200.1182 -1.98 + 214.1333 C13H16N3+ 1 214.1339 -2.83 + 226.0979 C13H12N3O+ 2 226.0975 1.95 + 240.1121 C14H14N3O+ 1 240.1131 -4.22 +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. + 56.0496 280676.1 39 + 57.0573 265437.8 37 + 57.0698 1269805.9 179 + 65.0384 659660 93 + 68.0496 368325.1 52 + 70.0651 717684.1 101 + 77.0385 1235276.1 174 + 78.0462 191090.3 27 + 79.0543 1901101.4 268 + 80.0495 254637.3 35 + 89.0388 407294.4 57 + 91.0542 3320400 469 + 92.0497 207664 29 + 93.0575 185427.1 26 + 93.0699 953694.7 134 + 95.0494 901340.8 127 + 103.0414 301421.1 42 + 103.0542 2482698.8 350 + 104.0495 1354816 191 + 105.0448 345113.3 48 + 105.0574 606617.8 85 + 106.0651 2321675.2 328 + 107.0728 448774.5 63 + 109.065 310084.2 43 + 115.0544 463087.9 65 + 116.0495 495980.1 70 + 117.0572 664962.2 93 + 118.0526 413990.9 58 + 118.0651 878668.4 124 + 119.0606 304509.2 43 + 120.0808 4162868.5 588 + 128.0497 377917.4 53 + 130.0529 347905.8 49 + 130.065 3542527.5 500 + 131.0604 1667058.5 235 + 131.0727 593007.2 83 + 132.0682 7068621.5 999 + 133.076 2170339.8 306 + 142.0526 684197.4 96 + 145.0759 1545500 218 + 146.0595 215301 30 + 146.0839 648003.6 91 + 147.0917 772197.8 109 + 155.0606 282575.3 39 + 157.0627 320120 45 + 157.0767 260535.4 36 + 158.0474 390610.3 55 + 159.0916 547518.4 77 + 173.0713 244511.8 34 + 173.1077 1124995.2 158 + 182.0839 434502.1 61 + 183.092 393899 55 + 197.1076 374942.6 52 + 198.1028 210852.4 29 + 200.1178 318231 44 + 214.1333 861401.9 121 + 226.0979 359810.5 50 + 240.1121 699272.3 98 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013208.txt b/Eawag/MSBNK-Eawag-EQ10013208.txt new file mode 100644 index 00000000000..9b4003c9b61 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013208.txt @@ -0,0 +1,142 @@ +ACCESSION: MSBNK-Eawag-EQ10013208 +RECORD_TITLE: BIRB_796; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100132 +CH$NAME: BIRB_796 +CH$NAME: Doramapimod +CH$NAME: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H37N5O3 +CH$EXACT_MASS: 527.289640044 +CH$SMILES: CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=C2C=CC=CC2=C(OCCN2CCOCC2)C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) +CH$LINK: CHEBI 40953 +CH$LINK: PUBCHEM CID:156422 +CH$LINK: INCHIKEY MVCOAUNKQVWQHZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.653 min +MS$FOCUSED_ION: BASE_PEAK 264.6519 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fal-6900000000-b804672500c91fa18924 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.28 + 57.0699 C4H9+ 1 57.0699 0.69 + 65.0386 C5H5+ 1 65.0386 0.2 + 70.0651 C4H8N+ 1 70.0651 0.3 + 77.0385 C6H5+ 1 77.0386 -0.41 + 78.0464 C6H6+ 1 78.0464 0.04 + 79.0418 C5H5N+ 1 79.0417 2.15 + 79.0542 C6H7+ 1 79.0542 -0.21 + 80.0495 C5H6N+ 1 80.0495 0.35 + 89.0386 C7H5+ 1 89.0386 0.1 + 90.0463 C7H6+ 1 90.0464 -1.13 + 91.0542 C7H7+ 1 91.0542 0 + 92.0498 C6H6N+ 1 92.0495 4.04 + 93.0576 C6H7N+ 1 93.0573 3.28 + 93.07 C7H9+ 1 93.0699 1.44 + 95.0491 C6H7O+ 1 95.0491 -0.14 + 102.0463 C8H6+ 1 102.0464 -0.87 + 103.0415 C7H5N+ 1 103.0417 -1.48 + 103.0542 C8H7+ 1 103.0542 -0.32 + 104.0495 C7H6N+ 1 104.0495 0.23 + 105.045 C6H5N2+ 1 105.0447 3.03 + 106.065 C7H8N+ 1 106.0651 -1.25 + 109.0652 C7H9O+ 1 109.0648 3.36 + 115.0417 C8H5N+ 1 115.0417 0.8 + 115.0543 C9H7+ 1 115.0542 0.31 + 116.0495 C8H6N+ 1 116.0495 0.02 + 117.0575 C8H7N+ 1 117.0573 1.33 + 118.0525 C7H6N2+ 1 118.0525 -0.19 + 118.0651 C8H8N+ 1 118.0651 0.11 + 119.0605 C7H7N2+ 1 119.0604 1.23 + 120.0807 C8H10N+ 1 120.0808 -0.82 + 128.0499 C9H6N+ 1 128.0495 3.36 + 128.0619 C10H8+ 1 128.0621 -0.95 + 130.0531 C8H6N2+ 1 130.0525 4.52 + 130.065 C9H8N+ 1 130.0651 -1.01 + 131.0604 C8H7N2+ 1 131.0604 0.19 + 132.0683 C8H8N2+ 1 132.0682 0.78 + 133.0759 C8H9N2+ 1 133.076 -0.71 + 142.0525 C9H6N2+ 1 142.0525 -0.59 + 143.0602 C9H7N2+ 1 143.0604 -1 + 145.076 C9H9N2+ 1 145.076 -0.32 + 146.0837 C9H10N2+ 1 146.0838 -0.83 + 155.0602 C10H7N2+ 1 155.0604 -0.86 + 157.0762 C10H9N2+ 1 157.076 1.42 + 159.0913 C10H11N2+ 1 159.0917 -2.41 + 173.1078 C11H13N2+ 1 173.1073 2.93 + 181.0764 C12H9N2+ 1 181.076 1.89 + 182.0846 C12H10N2+ 1 182.0838 3.9 + 183.0916 C12H11N2+ 1 183.0917 -0.53 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 56.0495 236001 45 + 57.0699 494903.7 96 + 65.0386 2756588.5 536 + 70.0651 416433.3 81 + 77.0385 2922839.2 569 + 78.0464 499426.8 97 + 79.0418 181234.4 35 + 79.0542 2007482 391 + 80.0495 606911.5 118 + 89.0386 875661.4 170 + 90.0463 478871.9 93 + 91.0542 5128739.5 999 + 92.0498 203086.6 39 + 93.0576 298285 58 + 93.07 712796.1 138 + 95.0491 2475459 482 + 102.0463 281361.6 54 + 103.0415 596127.6 116 + 103.0542 1977468.5 385 + 104.0495 3150154 613 + 105.045 804389.1 156 + 106.065 2293424.8 446 + 109.0652 305650 59 + 115.0417 429494.4 83 + 115.0543 689158.2 134 + 116.0495 413429.9 80 + 117.0575 898169.1 174 + 118.0525 451713 87 + 118.0651 798533.1 155 + 119.0605 306475.9 59 + 120.0807 1425491 277 + 128.0499 260017 50 + 128.0619 290177.2 56 + 130.0531 263777 51 + 130.065 1926714.8 375 + 131.0604 2895272.2 563 + 132.0683 3091073 602 + 133.0759 690130.5 134 + 142.0525 360089.7 70 + 143.0602 168901.5 32 + 145.076 1408323.8 274 + 146.0837 231471.5 45 + 155.0602 249959.9 48 + 157.0762 299440.7 58 + 159.0913 278542.8 54 + 173.1078 343894.1 66 + 181.0764 491066.5 95 + 182.0846 281197.2 54 + 183.0916 241225.9 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013209.txt b/Eawag/MSBNK-Eawag-EQ10013209.txt new file mode 100644 index 00000000000..1801738f7ae --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013209.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-Eawag-EQ10013209 +RECORD_TITLE: BIRB_796; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100132 +CH$NAME: BIRB_796 +CH$NAME: Doramapimod +CH$NAME: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H37N5O3 +CH$EXACT_MASS: 527.289640044 +CH$SMILES: CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=C2C=CC=CC2=C(OCCN2CCOCC2)C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) +CH$LINK: CHEBI 40953 +CH$LINK: PUBCHEM CID:156422 +CH$LINK: INCHIKEY MVCOAUNKQVWQHZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.653 min +MS$FOCUSED_ION: BASE_PEAK 264.6519 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fwd-9600000000-e40b9434c880fa60d2e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.15 + 66.0466 C5H6+ 1 66.0464 2.34 + 68.0495 C4H6N+ 1 68.0495 1.09 + 77.0386 C6H5+ 1 77.0386 -0.21 + 78.0339 C5H4N+ 1 78.0338 1.34 + 78.0464 C6H6+ 1 78.0464 -0.06 + 79.0417 C5H5N+ 1 79.0417 0.99 + 79.0542 C6H7+ 1 79.0542 -0.3 + 80.0494 C5H6N+ 1 80.0495 -0.51 + 89.0385 C7H5+ 1 89.0386 -0.42 + 90.0463 C7H6+ 1 90.0464 -1.13 + 91.0542 C7H7+ 1 91.0542 -0.58 + 92.0495 C6H6N+ 1 92.0495 0.4 + 93.0573 C6H7N+ 1 93.0573 -0.33 + 93.0697 C7H9+ 1 93.0699 -2.16 + 95.0491 C6H7O+ 1 95.0491 -0.31 + 102.0463 C8H6+ 1 102.0464 -0.87 + 103.0417 C7H5N+ 1 103.0417 0.52 + 103.0543 C8H7+ 1 103.0542 0.56 + 104.0495 C7H6N+ 1 104.0495 -0.06 + 105.0448 C6H5N2+ 1 105.0447 0.78 + 106.0651 C7H8N+ 1 106.0651 -0.31 + 115.0417 C8H5N+ 1 115.0417 0.6 + 115.0544 C9H7+ 1 115.0542 1.11 + 116.0496 C8H6N+ 1 116.0495 1.33 + 117.0571 C8H7N+ 1 117.0573 -1.66 + 118.065 C8H8N+ 1 118.0651 -1.18 + 120.0808 C8H10N+ 1 120.0808 0.07 + 128.05 C9H6N+ 1 128.0495 4.07 + 130.0651 C9H8N+ 1 130.0651 -0.19 + 131.0602 C8H7N2+ 1 131.0604 -0.97 + 132.0684 C8H8N2+ 1 132.0682 1.59 + 145.0762 C9H9N2+ 1 145.076 1.04 + 155.0601 C10H7N2+ 1 155.0604 -1.94 + 181.0763 C12H9N2+ 1 181.076 1.72 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 65.0386 4474118.5 999 + 66.0466 238460.8 53 + 68.0495 231362.7 51 + 77.0386 3340535.5 745 + 78.0339 191567.7 42 + 78.0464 815150.1 182 + 79.0417 213244.5 47 + 79.0542 1440722 321 + 80.0494 543907.6 121 + 89.0385 1659289.9 370 + 90.0463 702428.3 156 + 91.0542 4205472 939 + 92.0495 313026.7 69 + 93.0573 361554.2 80 + 93.0697 206930.7 46 + 95.0491 3792105.5 846 + 102.0463 386957.2 86 + 103.0417 519519.7 116 + 103.0543 970306.4 216 + 104.0495 3840927 857 + 105.0448 1201028.6 268 + 106.0651 1214305.1 271 + 115.0417 410798.8 91 + 115.0544 575823.5 128 + 116.0496 384419.2 85 + 117.0571 640348.4 142 + 118.065 434529.6 97 + 120.0808 295690 66 + 128.05 213153.5 47 + 130.0651 1240759.5 277 + 131.0602 2076715.4 463 + 132.0684 749325.7 167 + 145.0762 525740.8 117 + 155.0601 266461.3 59 + 181.0763 159518.6 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013251.txt b/Eawag/MSBNK-Eawag-EQ10013251.txt new file mode 100644 index 00000000000..ca3d2126d20 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013251.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10013251 +RECORD_TITLE: BIRB_796; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100132 +CH$NAME: BIRB_796 +CH$NAME: Doramapimod +CH$NAME: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H37N5O3 +CH$EXACT_MASS: 527.289640044 +CH$SMILES: CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=C2C=CC=CC2=C(OCCN2CCOCC2)C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) +CH$LINK: CHEBI 40953 +CH$LINK: PUBCHEM CID:156422 +CH$LINK: INCHIKEY MVCOAUNKQVWQHZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-558 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.643 min +MS$FOCUSED_ION: BASE_PEAK 526.2823 +MS$FOCUSED_ION: PRECURSOR_M/Z 526.2824 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0090000000-4469afa99f77b5f8b561 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 157.0533 C10H7NO- 1 157.0533 0.07 + 228.1505 C14H18N3- 1 228.1506 -0.43 + 229.1536 C9H19N5O2- 1 229.1544 -3.57 + 271.145 C16H19N2O2- 2 271.1452 -0.6 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 157.0533 2230632.2 62 + 228.1505 35484508 999 + 229.1536 1490944.9 41 + 271.145 11259306 316 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013252.txt b/Eawag/MSBNK-Eawag-EQ10013252.txt new file mode 100644 index 00000000000..25d17e1516a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013252.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10013252 +RECORD_TITLE: BIRB_796; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100132 +CH$NAME: BIRB_796 +CH$NAME: Doramapimod +CH$NAME: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H37N5O3 +CH$EXACT_MASS: 527.289640044 +CH$SMILES: CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=C2C=CC=CC2=C(OCCN2CCOCC2)C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) +CH$LINK: CHEBI 40953 +CH$LINK: PUBCHEM CID:156422 +CH$LINK: INCHIKEY MVCOAUNKQVWQHZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-558 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.643 min +MS$FOCUSED_ION: BASE_PEAK 526.2823 +MS$FOCUSED_ION: PRECURSOR_M/Z 526.2824 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-056r-0790000000-7afbfa5070ecafff96f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 157.0532 C10H7NO- 1 157.0533 -0.51 + 158.0575 C5H8N3O3- 1 158.0571 2.28 + 228.1505 C14H18N3- 1 228.1506 -0.36 + 229.1539 C9H19N5O2- 1 229.1544 -2.31 + 271.1451 C16H19N2O2- 2 271.1452 -0.49 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 157.0532 30517106 940 + 158.0575 1104006.2 34 + 228.1505 32414794 999 + 229.1539 1790402.9 55 + 271.1451 6255219.5 192 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013253.txt b/Eawag/MSBNK-Eawag-EQ10013253.txt new file mode 100644 index 00000000000..1aefbcdf6c8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013253.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10013253 +RECORD_TITLE: BIRB_796; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100132 +CH$NAME: BIRB_796 +CH$NAME: Doramapimod +CH$NAME: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H37N5O3 +CH$EXACT_MASS: 527.289640044 +CH$SMILES: CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=C2C=CC=CC2=C(OCCN2CCOCC2)C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) +CH$LINK: CHEBI 40953 +CH$LINK: PUBCHEM CID:156422 +CH$LINK: INCHIKEY MVCOAUNKQVWQHZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-558 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.643 min +MS$FOCUSED_ION: BASE_PEAK 526.2823 +MS$FOCUSED_ION: PRECURSOR_M/Z 526.2824 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a6r-0940000000-415c96f1dc9c92f5c9f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0145 C3HN2- 1 65.0145 -0.23 + 157.0532 C10H7NO- 1 157.0533 -0.42 + 158.0569 C5H8N3O3- 1 158.0571 -1.2 + 228.1505 C14H18N3- 1 228.1506 -0.36 + 229.1534 C9H19N5O2- 1 229.1544 -4.57 + 271.1449 C16H19N2O2- 2 271.1452 -1.28 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 65.0145 114126.4 3 + 157.0532 29913758 999 + 158.0569 1178102.2 39 + 228.1505 15687655 523 + 229.1534 757115.4 25 + 271.1449 283632.1 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013254.txt b/Eawag/MSBNK-Eawag-EQ10013254.txt new file mode 100644 index 00000000000..4d0b4240066 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013254.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10013254 +RECORD_TITLE: BIRB_796; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100132 +CH$NAME: BIRB_796 +CH$NAME: Doramapimod +CH$NAME: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H37N5O3 +CH$EXACT_MASS: 527.289640044 +CH$SMILES: CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=C2C=CC=CC2=C(OCCN2CCOCC2)C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) +CH$LINK: CHEBI 40953 +CH$LINK: PUBCHEM CID:156422 +CH$LINK: INCHIKEY MVCOAUNKQVWQHZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-558 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.643 min +MS$FOCUSED_ION: BASE_PEAK 526.2823 +MS$FOCUSED_ION: PRECURSOR_M/Z 526.2824 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0910000000-5172483bca37815c2893 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0145 C3HN2- 1 65.0145 -0.23 + 106.0662 C7H8N- 1 106.0662 -0.44 + 157.0532 C10H7NO- 1 157.0533 -0.51 + 158.0579 C5H8N3O3- 1 158.0571 4.69 + 228.1505 C14H18N3- 1 228.1506 -0.56 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 65.0145 490664.8 45 + 106.0662 363735.2 33 + 157.0532 10820722 999 + 158.0579 622902.8 57 + 228.1505 2532990.2 233 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013255.txt b/Eawag/MSBNK-Eawag-EQ10013255.txt new file mode 100644 index 00000000000..0a2426309f3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013255.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10013255 +RECORD_TITLE: BIRB_796; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100132 +CH$NAME: BIRB_796 +CH$NAME: Doramapimod +CH$NAME: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H37N5O3 +CH$EXACT_MASS: 527.289640044 +CH$SMILES: CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=C2C=CC=CC2=C(OCCN2CCOCC2)C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) +CH$LINK: CHEBI 40953 +CH$LINK: PUBCHEM CID:156422 +CH$LINK: INCHIKEY MVCOAUNKQVWQHZ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-558 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.643 min +MS$FOCUSED_ION: BASE_PEAK 526.2823 +MS$FOCUSED_ION: PRECURSOR_M/Z 526.2824 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-1900000000-1b68908dcf536bc1203f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0145 C3HN2- 1 65.0145 -1.05 + 106.0662 C7H8N- 1 106.0662 -0.15 + 157.0533 C10H7NO- 1 157.0533 -0.22 + 158.0601 C8H6N4- 1 158.0598 2.02 + 228.1507 C14H18N3- 1 228.1506 0.31 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 65.0145 635582.8 274 + 106.0662 528237.5 228 + 157.0533 2310295.8 999 + 158.0601 191077.7 82 + 228.1507 157802.4 68 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013301.txt b/Eawag/MSBNK-Eawag-EQ10013301.txt new file mode 100644 index 00000000000..95bb693c811 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013301.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10013301 +RECORD_TITLE: BI-2536; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100133 +CH$NAME: BI-2536 +CH$NAME: Bi 2536 +CH$NAME: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H39N7O3 +CH$EXACT_MASS: 521.311438108 +CH$SMILES: CC[C@H]1N(C2CCCC2)C2=C(C=NC(NC3=CC=C(C=C3OC)C(=O)NC3CCN(C)CC3)=N2)N(C)C1=O +CH$IUPAC: InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 +CH$LINK: CHEBI 49868 +CH$LINK: PUBCHEM CID:11364421 +CH$LINK: INCHIKEY XQVVPGYIWAGRNI-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.300 min +MS$FOCUSED_ION: BASE_PEAK 261.6629 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.3187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000090000-39f7982e324d9f36673f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 408.2029 C22H26N5O3+ 1 408.203 -0.34 + 522.3188 C28H40N7O3+ 1 522.3187 0.16 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 408.2029 5795496 54 + 522.3188 105826080 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013302.txt b/Eawag/MSBNK-Eawag-EQ10013302.txt new file mode 100644 index 00000000000..adc4e95aca7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013302.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10013302 +RECORD_TITLE: BI-2536; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100133 +CH$NAME: BI-2536 +CH$NAME: Bi 2536 +CH$NAME: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H39N7O3 +CH$EXACT_MASS: 521.311438108 +CH$SMILES: CC[C@H]1N(C2CCCC2)C2=C(C=NC(NC3=CC=C(C=C3OC)C(=O)NC3CCN(C)CC3)=N2)N(C)C1=O +CH$IUPAC: InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 +CH$LINK: CHEBI 49868 +CH$LINK: PUBCHEM CID:11364421 +CH$LINK: INCHIKEY XQVVPGYIWAGRNI-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.300 min +MS$FOCUSED_ION: BASE_PEAK 261.6629 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.3187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000910000-cff88a8dd0f08b5124df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.0967 C6H12N+ 1 98.0964 3.04 + 340.142 C17H18N5O3+ 2 340.1404 4.7 + 408.2031 C22H26N5O3+ 1 408.203 0.18 + 522.3186 C28H40N7O3+ 1 522.3187 -0.19 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 98.0967 300119.3 2 + 340.142 318836 3 + 408.2031 102941016 999 + 522.3186 11464681 111 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013303.txt b/Eawag/MSBNK-Eawag-EQ10013303.txt new file mode 100644 index 00000000000..75d65a00171 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013303.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10013303 +RECORD_TITLE: BI-2536; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100133 +CH$NAME: BI-2536 +CH$NAME: Bi 2536 +CH$NAME: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H39N7O3 +CH$EXACT_MASS: 521.311438108 +CH$SMILES: CC[C@H]1N(C2CCCC2)C2=C(C=NC(NC3=CC=C(C=C3OC)C(=O)NC3CCN(C)CC3)=N2)N(C)C1=O +CH$IUPAC: InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 +CH$LINK: CHEBI 49868 +CH$LINK: PUBCHEM CID:11364421 +CH$LINK: INCHIKEY XQVVPGYIWAGRNI-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.300 min +MS$FOCUSED_ION: BASE_PEAK 261.6629 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.3187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0002900000-a9736c517d295793d566 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0652 C4H8N+ 1 70.0651 1.5 + 98.0963 C6H12N+ 1 98.0964 -1.78 + 227.2639 C4H33N7O3+ 1 227.2639 -0.11 + 283.1061 C14H13N5O2+ 1 283.1064 -0.85 + 312.1458 C16H18N5O2+ 2 312.1455 0.95 + 340.1406 C17H18N5O3+ 1 340.1404 0.48 + 349.1902 C20H23N5O+ 2 349.1897 1.43 + 351.1683 C19H21N5O2+ 1 351.169 -1.92 + 365.1837 C20H23N5O2+ 1 365.1846 -2.54 + 380.2081 C21H26N5O2+ 2 380.2081 -0.09 + 408.2032 C22H26N5O3+ 1 408.203 0.33 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 70.0652 121934.9 1 + 98.0963 608490.4 7 + 227.2639 881174.5 11 + 283.1061 527754.4 6 + 312.1458 4265822 53 + 340.1406 7777140 97 + 349.1902 636833 7 + 351.1683 445195.9 5 + 365.1837 593520.7 7 + 380.2081 6474257 80 + 408.2032 80001816 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013304.txt b/Eawag/MSBNK-Eawag-EQ10013304.txt new file mode 100644 index 00000000000..7f56ebe5cd8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013304.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ10013304 +RECORD_TITLE: BI-2536; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100133 +CH$NAME: BI-2536 +CH$NAME: Bi 2536 +CH$NAME: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H39N7O3 +CH$EXACT_MASS: 521.311438108 +CH$SMILES: CC[C@H]1N(C2CCCC2)C2=C(C=NC(NC3=CC=C(C=C3OC)C(=O)NC3CCN(C)CC3)=N2)N(C)C1=O +CH$IUPAC: InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 +CH$LINK: CHEBI 49868 +CH$LINK: PUBCHEM CID:11364421 +CH$LINK: INCHIKEY XQVVPGYIWAGRNI-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.300 min +MS$FOCUSED_ION: BASE_PEAK 261.6629 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.3187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08gm-0079200000-18285fab9f4d539df896 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0649 C4H8N+ 1 70.0651 -3.29 + 82.0649 C5H8N+ 1 82.0651 -2.92 + 96.081 C6H10N+ 1 96.0808 2.83 + 97.0884 C6H11N+ 1 97.0886 -1.66 + 98.0964 C6H12N+ 1 98.0964 0.24 + 192.1012 C9H12N4O+ 2 192.1006 3.2 + 240.0878 C12H10N5O+ 1 240.088 -0.95 + 252.0873 C13H10N5O+ 1 252.088 -2.64 + 255.1117 C13H13N5O+ 2 255.1115 0.78 + 260.1635 C14H20N4O+ 2 260.1632 1.4 + 268.083 C13H10N5O2+ 2 268.0829 0.46 + 268.119 C14H14N5O+ 1 268.1193 -0.94 + 269.127 C14H15N5O+ 1 269.1271 -0.53 + 276.1098 C12H14N5O3+ 1 276.1091 2.34 + 281.1273 C15H15N5O+ 2 281.1271 0.5 + 282.0978 C14H12N5O2+ 1 282.0986 -2.65 + 282.135 C15H16N5O+ 2 282.1349 0.35 + 283.1065 C14H13N5O2+ 2 283.1064 0.33 + 284.1504 C15H18N5O+ 1 284.1506 -0.81 + 296.0768 C14H10N5O3+ 1 296.0778 -3.48 + 296.1148 C15H14N5O2+ 2 296.1142 1.85 + 297.1221 C15H15N5O2+ 2 297.122 0.37 + 308.1133 C16H14N5O2+ 1 308.1142 -3.04 + 310.0943 C15H12N5O3+ 1 310.0935 2.74 + 310.1323 C21H16N3+ 2 310.1339 -4.95 + 312.1457 C16H18N5O2+ 2 312.1455 0.66 + 314.1605 C16H20N5O2+ 1 314.1612 -2.04 + 340.1407 C17H18N5O3+ 1 340.1404 0.84 + 349.1901 C20H23N5O+ 2 349.1897 0.99 + 351.1692 C19H21N5O2+ 2 351.169 0.6 + 365.1844 C20H23N5O2+ 2 365.1846 -0.7 + 380.2084 C21H26N5O2+ 2 380.2081 0.71 + 408.2031 C22H26N5O3+ 1 408.203 0.26 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 70.0649 613721.7 30 + 82.0649 399277.4 19 + 96.081 641075.4 31 + 97.0884 249863.2 12 + 98.0964 997843.6 49 + 192.1012 775317.2 38 + 240.0878 735666.6 36 + 252.0873 575939 28 + 255.1117 260950.7 12 + 260.1635 1109049 54 + 268.083 1960183.9 96 + 268.119 194157.9 9 + 269.127 816999.6 40 + 276.1098 271414.5 13 + 281.1273 1314434.5 64 + 282.0978 956100.5 46 + 282.135 857789.4 42 + 283.1065 7280547 357 + 284.1504 362437.2 17 + 296.0768 527651.9 25 + 296.1148 1045041.6 51 + 297.1221 16505999 810 + 308.1133 177109.5 8 + 310.0943 1079155 53 + 310.1323 174483.4 8 + 312.1457 20333352 999 + 314.1605 401564.2 19 + 340.1407 12353438 606 + 349.1901 1992182.6 97 + 351.1692 388183.8 19 + 365.1844 1600854.2 78 + 380.2084 4853326 238 + 408.2031 12109891 594 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013305.txt b/Eawag/MSBNK-Eawag-EQ10013305.txt new file mode 100644 index 00000000000..dc37cc533b4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013305.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ10013305 +RECORD_TITLE: BI-2536; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100133 +CH$NAME: BI-2536 +CH$NAME: Bi 2536 +CH$NAME: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H39N7O3 +CH$EXACT_MASS: 521.311438108 +CH$SMILES: CC[C@H]1N(C2CCCC2)C2=C(C=NC(NC3=CC=C(C=C3OC)C(=O)NC3CCN(C)CC3)=N2)N(C)C1=O +CH$IUPAC: InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 +CH$LINK: CHEBI 49868 +CH$LINK: PUBCHEM CID:11364421 +CH$LINK: INCHIKEY XQVVPGYIWAGRNI-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.300 min +MS$FOCUSED_ION: BASE_PEAK 261.6629 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.3187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0091000000-5c55a5e77ed3a6de2556 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0698 C5H9+ 1 69.0699 -1.34 + 70.0651 C4H8N+ 1 70.0651 0.19 + 82.0652 C5H8N+ 1 82.0651 0.8 + 96.0807 C6H10N+ 1 96.0808 -0.74 + 97.0888 C6H11N+ 1 97.0886 1.8 + 98.0963 C6H12N+ 1 98.0964 -1.47 + 163.0612 C7H7N4O+ 1 163.0614 -1.36 + 192.1006 C9H12N4O+ 1 192.1006 0.18 + 207.0878 C9H11N4O2+ 1 207.0877 0.7 + 212.0927 C11H10N5+ 1 212.0931 -1.84 + 224.0929 C12H10N5+ 1 224.0931 -0.86 + 240.088 C12H10N5O+ 1 240.088 0.25 + 246.062 C10H8N5O3+ 1 246.0622 -0.72 + 252.0881 C13H10N5O+ 2 252.088 0.39 + 253.0955 C13H11N5O+ 1 253.0958 -1.11 + 255.112 C13H13N5O+ 2 255.1115 2.16 + 258.0992 C12H12N5O2+ 2 258.0986 2.5 + 260.1633 C14H20N4O+ 2 260.1632 0.7 + 265.096 C14H11N5O+ 2 265.0958 0.8 + 268.0836 C13H10N5O2+ 2 268.0829 2.51 + 268.1189 C14H14N5O+ 1 268.1193 -1.28 + 269.1266 C14H15N5O+ 1 269.1271 -1.89 + 270.0976 C13H12N5O2+ 1 270.0986 -3.59 + 270.1342 C14H16N5O+ 1 270.1349 -2.83 + 276.1093 C12H14N5O3+ 1 276.1091 0.79 + 280.119 C15H14N5O+ 1 280.1193 -0.98 + 281.127 C15H15N5O+ 1 281.1271 -0.37 + 282.0985 C14H12N5O2+ 2 282.0986 -0.06 + 282.1352 C15H16N5O+ 2 282.1349 0.78 + 283.1065 C14H13N5O2+ 2 283.1064 0.44 + 284.1508 C15H18N5O+ 2 284.1506 0.58 + 297.1222 C15H15N5O2+ 2 297.122 0.47 + 308.1144 C16H14N5O2+ 2 308.1142 0.62 + 310.0945 C15H12N5O3+ 1 310.0935 3.43 + 312.1457 C16H18N5O2+ 2 312.1455 0.76 + 324.1467 C19H20N2O3+ 2 324.1468 -0.46 + 326.1244 C16H16N5O3+ 1 326.1248 -1.06 + 340.1413 C17H18N5O3+ 1 340.1404 2.63 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 69.0698 138343.8 5 + 70.0651 1414265.6 57 + 82.0652 1020054.2 41 + 96.0807 1477185.8 60 + 97.0888 277075.2 11 + 98.0963 1057887.4 43 + 163.0612 729522.1 29 + 192.1006 2940739.8 120 + 207.0878 426629.7 17 + 212.0927 586403.8 24 + 224.0929 466572 19 + 240.088 6004102 246 + 246.062 193713.4 7 + 252.0881 3536847.2 144 + 253.0955 528672.9 21 + 255.112 740553.4 30 + 258.0992 425126.9 17 + 260.1633 750335.9 30 + 265.096 128313.3 5 + 268.0836 6563881 269 + 268.1189 894588 36 + 269.1266 3285841.5 134 + 270.0976 356618.9 14 + 270.1342 445576 18 + 276.1093 3871754.2 158 + 280.119 368910.9 15 + 281.127 2792621 114 + 282.0985 1959297 80 + 282.1352 1337368.6 54 + 283.1065 6737319.5 276 + 284.1508 297198.7 12 + 297.1222 24373248 999 + 308.1144 139047.8 5 + 310.0945 1137432.6 46 + 312.1457 6229445 255 + 324.1467 855169.1 35 + 326.1244 326971.4 13 + 340.1413 1720002.6 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013306.txt b/Eawag/MSBNK-Eawag-EQ10013306.txt new file mode 100644 index 00000000000..2e3750eaf29 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013306.txt @@ -0,0 +1,154 @@ +ACCESSION: MSBNK-Eawag-EQ10013306 +RECORD_TITLE: BI-2536; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100133 +CH$NAME: BI-2536 +CH$NAME: Bi 2536 +CH$NAME: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H39N7O3 +CH$EXACT_MASS: 521.311438108 +CH$SMILES: CC[C@H]1N(C2CCCC2)C2=C(C=NC(NC3=CC=C(C=C3OC)C(=O)NC3CCN(C)CC3)=N2)N(C)C1=O +CH$IUPAC: InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 +CH$LINK: CHEBI 49868 +CH$LINK: PUBCHEM CID:11364421 +CH$LINK: INCHIKEY XQVVPGYIWAGRNI-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.300 min +MS$FOCUSED_ION: BASE_PEAK 261.6629 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.3187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00mp-0090000000-d32bf1dcc57fcb4dd70b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0497 C3H6N+ 1 56.0495 3.75 + 68.0494 C4H6N+ 1 68.0495 -1.6 + 69.0699 C5H9+ 1 69.0699 0.42 + 70.0652 C4H8N+ 1 70.0651 1.06 + 81.0572 C5H7N+ 1 81.0573 -0.74 + 82.0652 C5H8N+ 1 82.0651 0.43 + 96.0808 C6H10N+ 1 96.0808 0.21 + 97.0887 C6H11N+ 1 97.0886 0.62 + 98.0964 C6H12N+ 1 98.0964 -0.69 + 135.0665 C6H7N4+ 1 135.0665 -0.53 + 136.0868 C7H10N3+ 1 136.0869 -1.21 + 163.0612 C7H7N4O+ 1 163.0614 -1.17 + 173.07 C8H7N5+ 1 173.0696 2.09 + 177.079 C10H11NO2+ 1 177.0784 3.43 + 185.083 C10H9N4+ 2 185.0822 4.65 + 192.1007 C9H12N4O+ 1 192.1006 0.74 + 201.0643 C9H7N5O+ 1 201.0645 -0.9 + 202.0733 C9H8N5O+ 2 202.0723 4.93 + 202.109 C10H12N5+ 1 202.1087 1.49 + 207.0878 C9H11N4O2+ 1 207.0877 0.48 + 210.0768 C11H8N5+ 1 210.0774 -3.05 + 211.0844 C11H9N5+ 1 211.0852 -4.03 + 212.0931 C11H10N5+ 1 212.0931 0.17 + 223.0865 C14H11N2O+ 1 223.0866 -0.61 + 224.0932 C12H10N5+ 1 224.0931 0.7 + 225.0648 C11H7N5O+ 2 225.0645 1.5 + 226.0731 C11H8N5O+ 2 226.0723 3.59 + 226.1087 C12H12N5+ 1 226.1087 -0.16 + 227.2635 C4H33N7O3+ 1 227.2639 -1.79 + 228.1012 C14H14NO2+ 2 228.1019 -3.05 + 238.0727 C12H8N5O+ 2 238.0723 1.64 + 239.0797 C12H9N5O+ 1 239.0802 -2.06 + 240.0882 C12H10N5O+ 2 240.088 0.89 + 243.1251 C15H17NO2+ 2 243.1254 -1.35 + 246.0624 C10H8N5O3+ 1 246.0622 0.96 + 252.0881 C13H10N5O+ 2 252.088 0.39 + 253.0609 C14H9N2O3+ 1 253.0608 0.62 + 253.0953 C13H11N5O+ 1 253.0958 -1.83 + 254.1033 C13H12N5O+ 1 254.1036 -1.51 + 255.1111 C13H13N5O+ 1 255.1115 -1.43 + 258.099 C12H12N5O2+ 2 258.0986 1.91 + 267.0758 C15H11N2O3+ 2 267.0764 -2.46 + 268.0831 C13H10N5O2+ 2 268.0829 0.57 + 268.1194 C14H14N5O+ 2 268.1193 0.54 + 269.1274 C14H15N5O+ 2 269.1271 1.18 + 270.099 C13H12N5O2+ 2 270.0986 1.84 + 276.1092 C12H14N5O3+ 1 276.1091 0.46 + 281.1271 C15H15N5O+ 2 281.1271 -0.05 + 282.0989 C14H12N5O2+ 2 282.0986 1.13 + 282.1354 C15H16N5O+ 2 282.1349 1.75 + 283.1065 C14H13N5O2+ 2 283.1064 0.44 + 296.0779 C14H10N5O3+ 1 296.0778 0.13 + 297.1223 C15H15N5O2+ 2 297.122 0.99 + 310.0939 C15H12N5O3+ 1 310.0935 1.56 + 324.1466 C19H20N2O3+ 2 324.1468 -0.84 +PK$NUM_PEAK: 55 +PK$PEAK: m/z int. rel.int. + 56.0497 144882.6 12 + 68.0494 105954.5 9 + 69.0699 330881.8 28 + 70.0652 1484974.8 126 + 81.0572 180958.1 15 + 82.0652 1359532.2 115 + 96.0808 2192834.2 186 + 97.0887 173083 14 + 98.0964 497263.2 42 + 135.0665 419902.4 35 + 136.0868 189835.1 16 + 163.0612 1749791 148 + 173.07 1159719.6 98 + 177.079 169505.7 14 + 185.083 135926.8 11 + 192.1007 2927321.2 249 + 201.0643 309442.4 26 + 202.0733 601790.8 51 + 202.109 383591 32 + 207.0878 500313.3 42 + 210.0768 233452.9 19 + 211.0844 138819.1 11 + 212.0931 2684601.5 228 + 223.0865 185039 15 + 224.0932 2118602 180 + 225.0648 293185.1 24 + 226.0731 139103.4 11 + 226.1087 301455.6 25 + 227.2635 855538.2 72 + 228.1012 178501 15 + 238.0727 360410.2 30 + 239.0797 663833.2 56 + 240.0882 11735153 999 + 243.1251 200969.4 17 + 246.0624 1623279.8 138 + 252.0881 4033155 343 + 253.0609 272848.8 23 + 253.0953 719876.2 61 + 254.1033 1168884.4 99 + 255.1111 396542.2 33 + 258.099 910494.8 77 + 267.0758 1608294 136 + 268.0831 5986152 509 + 268.1194 1285997 109 + 269.1274 2446311.8 208 + 270.099 311959.2 26 + 276.1092 7990016 680 + 281.1271 1381270.2 117 + 282.0989 1370048.1 116 + 282.1354 633306.1 53 + 283.1065 1422212.9 121 + 296.0779 286377.6 24 + 297.1223 7128246.5 606 + 310.0939 350517.8 29 + 324.1466 206071.7 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013307.txt b/Eawag/MSBNK-Eawag-EQ10013307.txt new file mode 100644 index 00000000000..d23404a4559 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013307.txt @@ -0,0 +1,178 @@ +ACCESSION: MSBNK-Eawag-EQ10013307 +RECORD_TITLE: BI-2536; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100133 +CH$NAME: BI-2536 +CH$NAME: Bi 2536 +CH$NAME: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H39N7O3 +CH$EXACT_MASS: 521.311438108 +CH$SMILES: CC[C@H]1N(C2CCCC2)C2=C(C=NC(NC3=CC=C(C=C3OC)C(=O)NC3CCN(C)CC3)=N2)N(C)C1=O +CH$IUPAC: InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 +CH$LINK: CHEBI 49868 +CH$LINK: PUBCHEM CID:11364421 +CH$LINK: INCHIKEY XQVVPGYIWAGRNI-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.300 min +MS$FOCUSED_ION: BASE_PEAK 261.6629 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.3187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-022a-3890000000-42f271bc36b163bfc4b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 1.1 + 65.0387 C5H5+ 1 65.0386 2.08 + 67.0292 C3H3N2+ 1 67.0291 2.11 + 67.0416 C4H5N+ 1 67.0417 -0.89 + 68.0496 C4H6N+ 1 68.0495 1.54 + 70.0651 C4H8N+ 1 70.0651 -0.03 + 79.0291 C4H3N2+ 1 79.0291 0.54 + 80.0495 C5H6N+ 1 80.0495 -0.22 + 81.0448 C4H5N2+ 1 81.0447 0.99 + 81.0572 C5H7N+ 1 81.0573 -1.68 + 82.0652 C5H8N+ 1 82.0651 0.89 + 92.0495 C6H6N+ 1 92.0495 -0.02 + 94.0401 C4H4N3+ 1 94.04 0.89 + 94.0653 C6H8N+ 1 94.0651 1.4 + 96.0809 C6H10N+ 1 96.0808 0.92 + 105.0448 C6H5N2+ 1 105.0447 1 + 106.0403 C5H4N3+ 1 106.04 2.98 + 107.0478 C5H5N3+ 1 107.0478 0.4 + 107.0605 C6H7N2+ 1 107.0604 1.51 + 108.0557 C5H6N3+ 1 108.0556 0.41 + 119.0605 C7H7N2+ 1 119.0604 0.66 + 132.0556 C7H6N3+ 1 132.0556 -0.36 + 133.0514 C6H5N4+ 1 133.0509 4.03 + 134.0592 C6H6N4+ 1 134.0587 3.56 + 135.0667 C6H7N4+ 1 135.0665 1.51 + 136.0508 C6H6N3O+ 1 136.0505 2.11 + 136.0871 C7H10N3+ 1 136.0869 1.26 + 144.0556 C8H6N3+ 1 144.0556 -0.32 + 145.0512 C7H5N4+ 1 145.0509 2.13 + 151.0617 C6H7N4O+ 1 151.0614 1.5 + 156.0555 C9H6N3+ 1 156.0556 -0.52 + 157.0637 C9H7N3+ 1 157.0634 1.34 + 158.0714 C9H8N3+ 1 158.0713 0.57 + 160.0621 C7H6N5+ 1 160.0618 2.06 + 163.0615 C7H7N4O+ 1 163.0614 0.6 + 168.0559 C10H6N3+ 1 168.0556 1.77 + 171.0667 C9H7N4+ 1 171.0665 0.91 + 173.0698 C8H7N5+ 1 173.0696 1.04 + 179.0568 C7H7N4O2+ 1 179.0564 2.36 + 182.0587 C10H6N4+ 1 182.0587 0.16 + 183.0667 C10H7N4+ 1 183.0665 1.17 + 185.0823 C10H9N4+ 1 185.0822 0.61 + 192.1005 C9H12N4O+ 1 192.1006 -0.37 + 195.0667 C11H7N4+ 1 195.0665 1.11 + 197.07 C10H7N5+ 2 197.0696 1.92 + 201.0647 C9H7N5O+ 1 201.0645 0.69 + 202.0721 C9H8N5O+ 1 202.0723 -1.26 + 202.1087 C10H12N5+ 1 202.1087 0.06 + 210.0775 C11H8N5+ 1 210.0774 0.51 + 211.085 C11H9N5+ 1 211.0852 -1 + 212.0692 C11H8N4O+ 1 212.0693 -0.31 + 212.0932 C11H10N5+ 1 212.0931 0.46 + 218.0675 C9H8N5O2+ 1 218.0673 1.02 + 224.0932 C12H10N5+ 1 224.0931 0.7 + 225.0639 C11H7N5O+ 1 225.0645 -2.64 + 226.0723 C11H8N5O+ 1 226.0723 -0.12 + 226.1083 C12H12N5+ 1 226.1087 -1.98 + 238.0726 C12H8N5O+ 2 238.0723 1.25 + 239.0803 C12H9N5O+ 2 239.0802 0.75 + 240.0881 C12H10N5O+ 1 240.088 0.44 + 246.062 C10H8N5O3+ 1 246.0622 -0.65 + 252.0881 C13H10N5O+ 2 252.088 0.51 + 253.0596 C14H9N2O3+ 2 253.0608 -4.45 + 267.0759 C15H11N2O3+ 2 267.0764 -1.78 + 268.0828 C13H10N5O2+ 1 268.0829 -0.34 + 268.1189 C14H14N5O+ 1 268.1193 -1.39 + 276.1097 C12H14N5O3+ 1 276.1091 2.12 +PK$NUM_PEAK: 67 +PK$PEAK: m/z int. rel.int. + 56.0495 274511.8 50 + 65.0387 241076 44 + 67.0292 155840.3 28 + 67.0416 204673.1 37 + 68.0496 435556.7 80 + 70.0651 779566.4 144 + 79.0291 253106.6 46 + 80.0495 720125.4 133 + 81.0448 403595.8 74 + 81.0572 585025.6 108 + 82.0652 1245019.9 230 + 92.0495 192876.8 35 + 94.0401 309155.3 57 + 94.0653 177518.5 32 + 96.0809 1900958 351 + 105.0448 228592.5 42 + 106.0403 1058291 195 + 107.0478 176555.2 32 + 107.0605 103857.9 19 + 108.0557 657671.7 121 + 119.0605 299476.5 55 + 132.0556 213384 39 + 133.0514 237935.4 44 + 134.0592 167179.3 30 + 135.0667 2471714.5 457 + 136.0508 304331.3 56 + 136.0871 300503.9 55 + 144.0556 511133.3 94 + 145.0512 464239.7 85 + 151.0617 1503427.9 278 + 156.0555 297098 54 + 157.0637 376575.7 69 + 158.0714 296258.2 54 + 160.0621 240506.6 44 + 163.0615 1129668.4 208 + 168.0559 234725.4 43 + 171.0667 280838.5 51 + 173.0698 5401616 999 + 179.0568 872915.4 161 + 182.0587 225274.8 41 + 183.0667 203099.2 37 + 185.0823 773235.6 143 + 192.1005 284491.2 52 + 195.0667 252345.8 46 + 197.07 590824.1 109 + 201.0647 1760536.9 325 + 202.0721 376719.6 69 + 202.1087 419371.2 77 + 210.0775 718684.7 132 + 211.085 1330886.8 246 + 212.0692 188282.7 34 + 212.0932 3195000.5 590 + 218.0675 748810.1 138 + 224.0932 1698766.5 314 + 225.0639 768855.2 142 + 226.0723 426787.8 78 + 226.1083 134930.9 24 + 238.0726 491437.4 90 + 239.0803 1255169.4 232 + 240.0881 2876160.8 531 + 246.062 1936070.1 358 + 252.0881 670373.1 123 + 253.0596 140244.2 25 + 267.0759 418895.3 77 + 268.0828 489038.1 90 + 268.1189 230108.3 42 + 276.1097 1105456.6 204 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013308.txt b/Eawag/MSBNK-Eawag-EQ10013308.txt new file mode 100644 index 00000000000..0fe01305939 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013308.txt @@ -0,0 +1,226 @@ +ACCESSION: MSBNK-Eawag-EQ10013308 +RECORD_TITLE: BI-2536; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100133 +CH$NAME: BI-2536 +CH$NAME: Bi 2536 +CH$NAME: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H39N7O3 +CH$EXACT_MASS: 521.311438108 +CH$SMILES: CC[C@H]1N(C2CCCC2)C2=C(C=NC(NC3=CC=C(C=C3OC)C(=O)NC3CCN(C)CC3)=N2)N(C)C1=O +CH$IUPAC: InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 +CH$LINK: CHEBI 49868 +CH$LINK: PUBCHEM CID:11364421 +CH$LINK: INCHIKEY XQVVPGYIWAGRNI-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.300 min +MS$FOCUSED_ION: BASE_PEAK 261.6629 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.3187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ac0-4910000000-b585d3afdd53cba41d39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.42 + 63.023 C5H3+ 1 63.0229 0.62 + 65.0385 C5H5+ 1 65.0386 -0.85 + 66.034 C4H4N+ 1 66.0338 2.04 + 67.0291 C3H3N2+ 1 67.0291 0.97 + 67.0418 C4H5N+ 1 67.0417 1.5 + 68.0369 C3H4N2+ 1 68.0369 0.12 + 68.0494 C4H6N+ 1 68.0495 -1.83 + 69.0447 C3H5N2+ 1 69.0447 -0.27 + 70.0653 C4H8N+ 1 70.0651 2.91 + 77.0386 C6H5+ 1 77.0386 0.29 + 78.0337 C5H4N+ 1 78.0338 -1 + 79.0292 C4H3N2+ 1 79.0291 1.02 + 79.0417 C5H5N+ 1 79.0417 0.31 + 80.0369 C4H4N2+ 1 80.0369 -0.38 + 80.0495 C5H6N+ 1 80.0495 -0.22 + 81.0448 C4H5N2+ 1 81.0447 0.61 + 81.0573 C5H7N+ 1 81.0573 -0.18 + 82.0652 C5H8N+ 1 82.0651 0.33 + 90.0338 C6H4N+ 1 90.0338 -0.51 + 91.0418 C6H5N+ 1 91.0417 1.71 + 92.0244 C4H2N3+ 1 92.0243 1.37 + 92.037 C5H4N2+ 1 92.0369 1.26 + 92.0494 C6H6N+ 1 92.0495 -0.68 + 93.045 C5H5N2+ 1 93.0447 3.15 + 94.0399 C4H4N3+ 1 94.04 -0.32 + 94.0651 C6H8N+ 1 94.0651 -0.71 + 95.0488 C6H7O+ 1 95.0491 -3.84 + 96.0443 C5H6NO+ 1 96.0444 -1.13 + 96.0808 C6H10N+ 1 96.0808 0.13 + 103.0417 C7H5N+ 1 103.0417 0.37 + 105.0321 C5H3N3+ 1 105.0321 -0.28 + 105.0448 C6H5N2+ 1 105.0447 0.27 + 106.04 C5H4N3+ 1 106.04 -0.05 + 107.0478 C5H5N3+ 1 107.0478 0.25 + 107.0605 C6H7N2+ 1 107.0604 1.37 + 108.0558 C5H6N3+ 1 108.0556 2.03 + 109.0759 C6H9N2+ 1 109.076 -1.22 + 116.0369 C7H4N2+ 1 116.0369 0.24 + 117.045 C7H5N2+ 1 117.0447 2.01 + 118.0401 C6H4N3+ 1 118.04 1.25 + 118.0525 C7H6N2+ 1 118.0525 -0.19 + 119.0477 C6H5N3+ 1 119.0478 -0.47 + 119.0606 C7H7N2+ 1 119.0604 1.87 + 120.0554 C6H6N3+ 1 120.0556 -1.92 + 121.0401 C6H5N2O+ 1 121.0396 3.45 + 121.0511 C5H5N4+ 1 121.0509 2.17 + 129.0451 C8H5N2+ 1 129.0447 2.66 + 130.0401 C7H4N3+ 1 130.04 0.91 + 131.0354 C6H3N4+ 1 131.0352 1.05 + 132.043 C6H4N4+ 1 132.043 -0.45 + 133.0508 C6H5N4+ 1 133.0509 -0.9 + 133.0636 C7H7N3+ 1 133.0634 1.49 + 134.059 C6H6N4+ 1 134.0587 1.96 + 135.055 C7H7N2O+ 1 135.0553 -2.09 + 135.0666 C6H7N4+ 1 135.0665 0.83 + 136.0507 C6H6N3O+ 1 136.0505 1.44 + 143.0483 C8H5N3+ 1 143.0478 3.4 + 144.0559 C8H6N3+ 1 144.0556 2.01 + 145.0509 C7H5N4+ 1 145.0509 0.03 + 146.0592 C7H6N4+ 1 146.0587 3.6 + 148.0621 C6H6N5+ 1 148.0618 1.95 + 151.0615 C6H7N4O+ 1 151.0614 0.28 + 155.0482 C9H5N3+ 1 155.0478 2.51 + 156.056 C9H6N3+ 1 156.0556 2.12 + 157.0635 C9H7N3+ 1 157.0634 0.17 + 158.0464 C7H4N5+ 1 158.0461 1.86 + 158.0711 C9H8N3+ 1 158.0713 -0.97 + 160.062 C7H6N5+ 1 160.0618 1.3 + 168.0558 C10H6N3+ 1 168.0556 1.22 + 169.0507 C9H5N4+ 1 169.0509 -0.83 + 171.067 C9H7N4+ 1 171.0665 2.78 + 172.0616 C8H6N5+ 1 172.0618 -0.84 + 173.0698 C8H7N5+ 1 173.0696 1.04 + 179.0564 C7H7N4O2+ 1 179.0564 0.06 + 183.0663 C10H7N4+ 1 183.0665 -1.08 + 184.0747 C10H8N4+ 1 184.0743 2.01 + 185.0826 C10H9N4+ 1 185.0822 2.18 + 195.0669 C11H7N4+ 1 195.0665 1.74 + 197.0696 C10H7N5+ 1 197.0696 0.06 + 201.0648 C9H7N5O+ 1 201.0645 1.22 + 204.052 C10H8N2O3+ 2 204.0529 -4.54 + 210.0773 C11H8N5+ 1 210.0774 -0.73 + 211.0625 C13H9NO2+ 2 211.0628 -1.4 + 211.0854 C11H9N5+ 1 211.0852 0.81 + 212.0924 C11H10N5+ 1 212.0931 -3.28 + 218.0666 C9H8N5O2+ 1 218.0673 -2.76 + 222.0782 C14H10N2O+ 2 222.0788 -2.75 + 223.0864 C14H11N2O+ 1 223.0866 -1.02 + 224.0931 C12H10N5+ 1 224.0931 0.23 + 240.0887 C12H10N5O+ 2 240.088 2.92 +PK$NUM_PEAK: 91 +PK$PEAK: m/z int. rel.int. + 56.0495 282951.9 79 + 63.023 225416 63 + 65.0385 531432.6 149 + 66.034 187730.5 52 + 67.0291 614847 172 + 67.0418 441620.1 124 + 68.0369 161928 45 + 68.0494 658747.1 185 + 69.0447 192462.7 54 + 70.0653 335949.5 94 + 77.0386 192502.1 54 + 78.0337 222297.7 62 + 79.0292 1008582.4 283 + 79.0417 286625.8 80 + 80.0369 514661.5 144 + 80.0495 940408.1 264 + 81.0448 1250976.9 351 + 81.0573 936583.8 263 + 82.0652 1020910.6 286 + 90.0338 340228.4 95 + 91.0418 190331.3 53 + 92.0244 446489.6 125 + 92.037 233654.5 65 + 92.0494 266122 74 + 93.045 338728.2 95 + 94.0399 728911.2 204 + 94.0651 214925.8 60 + 95.0488 338746.9 95 + 96.0443 271342 76 + 96.0808 1099820.1 309 + 103.0417 331645.2 93 + 105.0321 180417.5 50 + 105.0448 705288.2 198 + 106.04 3555382.5 999 + 107.0478 576653.5 162 + 107.0605 189981.8 53 + 108.0558 1283534.2 360 + 109.0759 147510 41 + 116.0369 136735.2 38 + 117.045 263330.5 73 + 118.0401 348038 97 + 118.0525 529484.1 148 + 119.0477 204741.3 57 + 119.0606 257763.2 72 + 120.0554 541674.1 152 + 121.0401 173072.5 48 + 121.0511 183446.4 51 + 129.0451 420898.6 118 + 130.0401 217796 61 + 131.0354 342789.9 96 + 132.043 276795.2 77 + 133.0508 421702.4 118 + 133.0636 244074.1 68 + 134.059 182616.4 51 + 135.055 222223.7 62 + 135.0666 1605182.6 451 + 136.0507 274644.2 77 + 143.0483 537948 151 + 144.0559 666789.4 187 + 145.0509 701079.9 196 + 146.0592 488155.9 137 + 148.0621 227692.6 63 + 151.0615 1772393.8 498 + 155.0482 184467.4 51 + 156.056 476339.3 133 + 157.0635 439374.7 123 + 158.0464 350385.8 98 + 158.0711 222839.9 62 + 160.062 198840 55 + 168.0558 229177.8 64 + 169.0507 328595.2 92 + 171.067 325241.5 91 + 172.0616 569175.9 159 + 173.0698 2743612.8 770 + 179.0564 900504.3 253 + 183.0663 321116.5 90 + 184.0747 165619.7 46 + 185.0826 376951.1 105 + 195.0669 147698.8 41 + 197.0696 293959.2 82 + 201.0648 311310.1 87 + 204.052 278619.4 78 + 210.0773 937892.7 263 + 211.0625 180134.4 50 + 211.0854 698953.2 196 + 212.0924 529472.8 148 + 218.0666 303035.8 85 + 222.0782 314175.9 88 + 223.0864 135822.2 38 + 224.0931 304354.7 85 + 240.0887 257472.7 72 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013309.txt b/Eawag/MSBNK-Eawag-EQ10013309.txt new file mode 100644 index 00000000000..073905a1b61 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013309.txt @@ -0,0 +1,170 @@ +ACCESSION: MSBNK-Eawag-EQ10013309 +RECORD_TITLE: BI-2536; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100133 +CH$NAME: BI-2536 +CH$NAME: Bi 2536 +CH$NAME: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H39N7O3 +CH$EXACT_MASS: 521.311438108 +CH$SMILES: CC[C@H]1N(C2CCCC2)C2=C(C=NC(NC3=CC=C(C=C3OC)C(=O)NC3CCN(C)CC3)=N2)N(C)C1=O +CH$IUPAC: InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 +CH$LINK: CHEBI 49868 +CH$LINK: PUBCHEM CID:11364421 +CH$LINK: INCHIKEY XQVVPGYIWAGRNI-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.300 min +MS$FOCUSED_ION: BASE_PEAK 261.6629 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.3187 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-053r-9700000000-3c4fd3b80434f59225b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.41 + 65.0386 C5H5+ 1 65.0386 0.67 + 66.0338 C4H4N+ 1 66.0338 0.31 + 67.029 C3H3N2+ 1 67.0291 -0.39 + 67.0416 C4H5N+ 1 67.0417 -0.44 + 68.0371 C3H4N2+ 1 68.0369 3.37 + 68.0494 C4H6N+ 1 68.0495 -0.93 + 69.0446 C3H5N2+ 1 69.0447 -1.7 + 77.0384 C6H5+ 1 77.0386 -1.79 + 78.0337 C5H4N+ 1 78.0338 -1.98 + 79.0292 C4H3N2+ 1 79.0291 1.12 + 79.0418 C5H5N+ 1 79.0417 1.86 + 80.037 C4H4N2+ 1 80.0369 1.81 + 80.0494 C5H6N+ 1 80.0495 -1.08 + 81.0448 C4H5N2+ 1 81.0447 0.61 + 81.0574 C5H7N+ 1 81.0573 1.33 + 82.0651 C5H8N+ 1 82.0651 0.05 + 90.0342 C6H4N+ 1 90.0338 3.81 + 91.0416 C6H5N+ 1 91.0417 -0.22 + 92.0246 C4H2N3+ 1 92.0243 3.11 + 92.0369 C5H4N2+ 1 92.0369 0.18 + 92.0494 C6H6N+ 1 92.0495 -0.93 + 93.0448 C5H5N2+ 1 93.0447 0.28 + 94.0399 C4H4N3+ 1 94.04 -1.05 + 94.0654 C6H8N+ 1 94.0651 2.86 + 95.0488 C6H7O+ 1 95.0491 -3.92 + 96.0444 C5H6NO+ 1 96.0444 -0.1 + 96.0807 C6H10N+ 1 96.0808 -0.35 + 103.0419 C7H5N+ 1 103.0417 2.74 + 104.0493 C7H6N+ 1 104.0495 -1.31 + 105.0325 C5H3N3+ 1 105.0321 3.72 + 105.0447 C6H5N2+ 1 105.0447 0.13 + 106.04 C5H4N3+ 1 106.04 0.24 + 107.0478 C5H5N3+ 1 107.0478 0.11 + 108.0559 C5H6N3+ 1 108.0556 2.1 + 116.0371 C7H4N2+ 1 116.0369 1.75 + 117.0446 C7H5N2+ 1 117.0447 -1.31 + 118.0401 C6H4N3+ 1 118.04 0.93 + 118.0527 C7H6N2+ 1 118.0525 1.62 + 119.0482 C6H5N3+ 1 119.0478 3.31 + 119.0605 C7H7N2+ 1 119.0604 0.91 + 120.0561 C6H6N3+ 1 120.0556 3.99 + 121.0398 C6H5N2O+ 1 121.0396 1.56 + 121.0506 C5H5N4+ 1 121.0509 -2.49 + 129.0449 C8H5N2+ 1 129.0447 1.47 + 130.0399 C7H4N3+ 1 130.04 -0.27 + 131.0351 C6H3N4+ 1 131.0352 -0.93 + 132.043 C6H4N4+ 1 132.043 -0.11 + 133.0511 C6H5N4+ 1 133.0509 1.74 + 134.0592 C6H6N4+ 1 134.0587 4.01 + 135.0667 C6H7N4+ 1 135.0665 1.17 + 136.0502 C6H6N3O+ 1 136.0505 -2.71 + 143.0474 C8H5N3+ 1 143.0478 -2.47 + 144.0557 C8H6N3+ 1 144.0556 0.53 + 145.0508 C7H5N4+ 1 145.0509 -0.81 + 151.0615 C6H7N4O+ 1 151.0614 0.69 + 156.0555 C9H6N3+ 1 156.0556 -0.52 + 158.0459 C7H4N5+ 1 158.0461 -1.51 + 168.0555 C10H6N3+ 1 168.0556 -0.59 + 169.0511 C9H5N4+ 1 169.0509 1.52 + 173.0699 C8H7N5+ 1 173.0696 1.56 + 181.0506 C10H5N4+ 1 181.0509 -1.37 + 182.0593 C10H6N4+ 2 182.0587 3.43 +PK$NUM_PEAK: 63 +PK$PEAK: m/z int. rel.int. + 63.0229 522529.5 184 + 65.0386 771180.7 272 + 66.0338 193110.3 68 + 67.029 938566.5 331 + 67.0416 616872.9 218 + 68.0371 261034.7 92 + 68.0494 517256.2 182 + 69.0446 173048.7 61 + 77.0384 251299.1 88 + 78.0337 538915.2 190 + 79.0292 1729239.6 611 + 79.0418 364035.8 128 + 80.037 818525.5 289 + 80.0494 1139263.8 402 + 81.0448 1388701 490 + 81.0574 743503.8 262 + 82.0651 574523.6 203 + 90.0342 529499.4 187 + 91.0416 391415.3 138 + 92.0246 548749.3 194 + 92.0369 330292.8 116 + 92.0494 201699.6 71 + 93.0448 421199.1 148 + 94.0399 620393.6 219 + 94.0654 197989.6 70 + 95.0488 316869.2 112 + 96.0444 325046.3 114 + 96.0807 417831.7 147 + 103.0419 275389.9 97 + 104.0493 117475.3 41 + 105.0325 124842.1 44 + 105.0447 481173.6 170 + 106.04 2825505.8 999 + 107.0478 304022.8 107 + 108.0559 859190.7 303 + 116.0371 334690.6 118 + 117.0446 196325.5 69 + 118.0401 418543.1 147 + 118.0527 437012.6 154 + 119.0482 143816 50 + 119.0605 195054.4 68 + 120.0561 320719.9 113 + 121.0398 99367.1 35 + 121.0506 123042.2 43 + 129.0449 384768.8 136 + 130.0399 318858.6 112 + 131.0351 616557.5 217 + 132.043 218250 77 + 133.0511 121547.1 42 + 134.0592 111068.2 39 + 135.0667 328041.2 115 + 136.0502 168857 59 + 143.0474 300485.6 106 + 144.0557 382357.2 135 + 145.0508 331711.2 117 + 151.0615 644062.5 227 + 156.0555 497250.4 175 + 158.0459 198752.4 70 + 168.0555 147801.6 52 + 169.0511 276792.5 97 + 173.0699 430400.9 152 + 181.0506 107640.9 38 + 182.0593 132398.9 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013351.txt b/Eawag/MSBNK-Eawag-EQ10013351.txt new file mode 100644 index 00000000000..77af8df6dd3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013351.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10013351 +RECORD_TITLE: BI-2536; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100133 +CH$NAME: BI-2536 +CH$NAME: Bi 2536 +CH$NAME: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H39N7O3 +CH$EXACT_MASS: 521.311438108 +CH$SMILES: CC[C@H]1N(C2CCCC2)C2=C(C=NC(NC3=CC=C(C=C3OC)C(=O)NC3CCN(C)CC3)=N2)N(C)C1=O +CH$IUPAC: InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 +CH$LINK: CHEBI 49868 +CH$LINK: PUBCHEM CID:11364421 +CH$LINK: INCHIKEY XQVVPGYIWAGRNI-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.266 min +MS$FOCUSED_ION: BASE_PEAK 566.3098 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.3042 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000090000-8923daada8f79d60f240 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 520.3043 C28H38N7O3- 1 520.3042 0.29 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 520.3043 1906531.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013352.txt b/Eawag/MSBNK-Eawag-EQ10013352.txt new file mode 100644 index 00000000000..bf292c26f50 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013352.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10013352 +RECORD_TITLE: BI-2536; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100133 +CH$NAME: BI-2536 +CH$NAME: Bi 2536 +CH$NAME: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H39N7O3 +CH$EXACT_MASS: 521.311438108 +CH$SMILES: CC[C@H]1N(C2CCCC2)C2=C(C=NC(NC3=CC=C(C=C3OC)C(=O)NC3CCN(C)CC3)=N2)N(C)C1=O +CH$IUPAC: InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 +CH$LINK: CHEBI 49868 +CH$LINK: PUBCHEM CID:11364421 +CH$LINK: INCHIKEY XQVVPGYIWAGRNI-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.266 min +MS$FOCUSED_ION: BASE_PEAK 566.3098 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.3042 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000090000-ccadf1165f1b4a8cea2c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 452.2427 C23H30N7O3- 1 452.2416 2.52 + 488.2792 C27H34N7O2- 1 488.2779 2.66 + 505.2805 C27H35N7O3- 1 505.2807 -0.42 + 520.3041 C28H38N7O3- 1 520.3042 -0.06 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 452.2427 48691.1 40 + 488.2792 43884.2 36 + 505.2805 210955.9 173 + 520.3041 1214926.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013353.txt b/Eawag/MSBNK-Eawag-EQ10013353.txt new file mode 100644 index 00000000000..29df03ee7b5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013353.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10013353 +RECORD_TITLE: BI-2536; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100133 +CH$NAME: BI-2536 +CH$NAME: Bi 2536 +CH$NAME: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H39N7O3 +CH$EXACT_MASS: 521.311438108 +CH$SMILES: CC[C@H]1N(C2CCCC2)C2=C(C=NC(NC3=CC=C(C=C3OC)C(=O)NC3CCN(C)CC3)=N2)N(C)C1=O +CH$IUPAC: InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 +CH$LINK: CHEBI 49868 +CH$LINK: PUBCHEM CID:11364421 +CH$LINK: INCHIKEY XQVVPGYIWAGRNI-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.266 min +MS$FOCUSED_ION: BASE_PEAK 566.3098 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.3042 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000950000-4570559c95bfea09dc81 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 247.1336 C13H17N3O2- 2 247.1326 3.86 + 273.1361 C14H17N4O2- 2 273.1357 1.34 + 406.1998 C21H24N7O2- 2 406.1997 0.32 + 408.1788 C20H22N7O3- 1 408.179 -0.46 + 420.2183 C27H26N5- 2 420.2194 -2.62 + 422.1946 C21H24N7O3- 1 422.1946 -0.12 + 452.2437 C23H30N7O3- 2 452.2416 4.68 + 488.2766 C27H34N7O2- 1 488.2779 -2.78 + 505.2814 C27H35N7O3- 1 505.2807 1.51 + 520.303 C28H38N7O3- 1 520.3042 -2.18 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 247.1336 11647.5 40 + 273.1361 16778.1 58 + 406.1998 30041.3 104 + 408.1788 287722.7 999 + 420.2183 36824.6 127 + 422.1946 90490.4 314 + 452.2437 35559.3 123 + 488.2766 16688.6 57 + 505.2814 228409.8 793 + 520.303 61310.9 212 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013354.txt b/Eawag/MSBNK-Eawag-EQ10013354.txt new file mode 100644 index 00000000000..7570edffa39 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013354.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10013354 +RECORD_TITLE: BI-2536; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100133 +CH$NAME: BI-2536 +CH$NAME: Bi 2536 +CH$NAME: 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H39N7O3 +CH$EXACT_MASS: 521.311438108 +CH$SMILES: CC[C@H]1N(C2CCCC2)C2=C(C=NC(NC3=CC=C(C=C3OC)C(=O)NC3CCN(C)CC3)=N2)N(C)C1=O +CH$IUPAC: InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 +CH$LINK: CHEBI 49868 +CH$LINK: PUBCHEM CID:11364421 +CH$LINK: INCHIKEY XQVVPGYIWAGRNI-JOCHJYFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-552 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.266 min +MS$FOCUSED_ION: BASE_PEAK 566.3098 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.3042 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0023900000-e44bb7374f681f23cf67 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.029 C4H2N4- 1 106.0285 4.75 + 227.258 C10H33N3O2- 1 227.2578 0.8 + 247.1325 C13H17N3O2- 2 247.1326 -0.52 + 252.0526 C12H6N5O2- 1 252.0527 -0.39 + 273.1348 C14H17N4O2- 2 273.1357 -3.46 + 381.1677 C19H21N6O3- 1 381.1681 -0.86 + 392.1463 C19H18N7O3- 1 392.1477 -3.58 + 408.1789 C20H22N7O3- 1 408.179 -0.09 + 422.1967 C21H24N7O3- 2 422.1946 4.87 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 106.029 14092 54 + 227.258 8993.8 34 + 247.1325 14537.4 56 + 252.0526 14451.9 55 + 273.1348 44056.8 170 + 381.1677 48832.8 188 + 392.1463 76323.6 294 + 408.1789 258565.8 999 + 422.1967 26910.9 103 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013401.txt b/Eawag/MSBNK-Eawag-EQ10013401.txt new file mode 100644 index 00000000000..342dfea3876 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013401.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10013401 +RECORD_TITLE: BI-1915; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100134 +CH$NAME: BI-1915 +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:10409137 +CH$LINK: INCHIKEY SYRVEVZSXHRXIX-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.616 min +MS$FOCUSED_ION: BASE_PEAK 408.297 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0010900000-1f926bbb9d6b8dba75f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.1179 C7H14N3+ 1 140.1182 -2.22 + 241.1914 C13H25N2O2+ 1 241.1911 1.29 + 269.1863 C14H25N2O3+ 1 269.186 1.1 + 408.2974 C21H38N5O3+ 1 408.2969 1.24 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 140.1179 4182187.2 4 + 241.1914 42843416 44 + 269.1863 148604288 155 + 408.2974 954831360 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013402.txt b/Eawag/MSBNK-Eawag-EQ10013402.txt new file mode 100644 index 00000000000..2281791ae58 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013402.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10013402 +RECORD_TITLE: BI-1915; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100134 +CH$NAME: BI-1915 +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:10409137 +CH$LINK: INCHIKEY SYRVEVZSXHRXIX-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.616 min +MS$FOCUSED_ION: BASE_PEAK 408.297 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0190000000-a16e765d9df23db6cb7f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0757 C4H10NO+ 1 88.0757 -0.31 + 113.1074 C6H13N2+ 1 113.1073 0.43 + 114.055 C5H8NO2+ 1 114.055 0.3 + 123.092 C7H11N2+ 1 123.0917 2.98 + 128.1434 C8H18N+ 1 128.1434 0.28 + 140.1182 C7H14N3+ 1 140.1182 -0.37 + 171.1131 C8H15N2O2+ 1 171.1128 1.88 + 241.1912 C13H25N2O2+ 1 241.1911 0.78 + 269.1863 C14H25N2O3+ 1 269.186 1.1 + 321.229 C17H29N4O2+ 2 321.2285 1.64 + 408.2973 C21H38N5O3+ 1 408.2969 0.86 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 88.0757 12337039 18 + 113.1074 3851629.2 5 + 114.055 72117128 110 + 123.092 2946745.8 4 + 128.1434 7227221 11 + 140.1182 11707879 17 + 171.1131 7267195.5 11 + 241.1912 651988736 999 + 269.1863 161901712 248 + 321.229 65250852 99 + 408.2973 48558048 74 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013403.txt b/Eawag/MSBNK-Eawag-EQ10013403.txt new file mode 100644 index 00000000000..b044401e443 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013403.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10013403 +RECORD_TITLE: BI-1915; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100134 +CH$NAME: BI-1915 +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:10409137 +CH$LINK: INCHIKEY SYRVEVZSXHRXIX-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.616 min +MS$FOCUSED_ION: BASE_PEAK 408.297 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-1930000000-fe1e071528f5d0b84539 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0288 C3H4NO+ 1 70.0287 0.31 + 70.065 C4H8N+ 1 70.0651 -2.1 + 88.0757 C4H10NO+ 1 88.0757 0.3 + 113.1073 C6H13N2+ 1 113.1073 -0.51 + 114.055 C5H8NO2+ 1 114.055 0.43 + 123.0918 C7H11N2+ 1 123.0917 0.63 + 128.1432 C8H18N+ 1 128.1434 -1.63 + 140.1184 C7H14N3+ 1 140.1182 1.16 + 143.0816 C6H11N2O2+ 1 143.0815 0.42 + 171.1133 C8H15N2O2+ 1 171.1128 2.77 + 194.0929 C9H12N3O2+ 2 194.0924 2.45 + 198.1851 C12H24NO+ 1 198.1852 -0.46 + 241.1913 C13H25N2O2+ 1 241.1911 1.04 + 251.1755 C14H23N2O2+ 1 251.1754 0.51 + 269.1857 C14H25N2O3+ 2 269.186 -1.05 + 321.229 C17H29N4O2+ 2 321.2285 1.64 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 70.0288 46516548 70 + 70.065 4065591.2 6 + 88.0757 36875036 55 + 113.1073 5769653 8 + 114.055 661459392 999 + 123.0918 27426656 41 + 128.1432 9074567 13 + 140.1184 2186554.8 3 + 143.0816 8405020 12 + 171.1133 9034051 13 + 194.0929 2230283.8 3 + 198.1851 4932731 7 + 241.1913 286647104 432 + 251.1755 6494220 9 + 269.1857 3230884.8 4 + 321.229 21118006 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013404.txt b/Eawag/MSBNK-Eawag-EQ10013404.txt new file mode 100644 index 00000000000..b36b1e97f60 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013404.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10013404 +RECORD_TITLE: BI-1915; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100134 +CH$NAME: BI-1915 +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:10409137 +CH$LINK: INCHIKEY SYRVEVZSXHRXIX-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.616 min +MS$FOCUSED_ION: BASE_PEAK 408.297 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-2900000000-b7f379dc4ad3fa84e014 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0288 C3H4NO+ 1 70.0287 0.42 + 88.0758 C4H10NO+ 1 88.0757 0.91 + 114.055 C5H8NO2+ 1 114.055 0.43 + 123.0916 C7H11N2+ 1 123.0917 -0.49 + 128.1434 C8H18N+ 1 128.1434 0.4 + 241.1908 C13H25N2O2+ 2 241.1911 -0.86 + 251.1756 C14H23N2O2+ 1 251.1754 0.93 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 70.0288 195423040 296 + 88.0758 28578160 43 + 114.055 658091776 999 + 123.0916 31294182 47 + 128.1434 5981816 9 + 241.1908 19784658 30 + 251.1756 6148794 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013405.txt b/Eawag/MSBNK-Eawag-EQ10013405.txt new file mode 100644 index 00000000000..8f9a7dfa3a9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013405.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10013405 +RECORD_TITLE: BI-1915; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100134 +CH$NAME: BI-1915 +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:10409137 +CH$LINK: INCHIKEY SYRVEVZSXHRXIX-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.616 min +MS$FOCUSED_ION: BASE_PEAK 408.297 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0229-9800000000-233b68b8e72887257936 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 -0.35 + 70.0288 C3H4NO+ 1 70.0287 0.53 + 72.0444 C3H6NO+ 1 72.0444 -0.11 + 80.0494 C5H6N+ 1 80.0495 -1.27 + 88.0758 C4H10NO+ 1 88.0757 0.91 + 114.055 C5H8NO2+ 1 114.055 0.5 + 123.0918 C7H11N2+ 1 123.0917 0.81 + 128.1437 C8H18N+ 1 128.1434 2.18 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 69.0699 5851649.5 14 + 70.0288 394065312 999 + 72.0444 3505936.5 8 + 80.0494 2027479.6 5 + 88.0758 22631144 57 + 114.055 369327072 936 + 123.0918 25339644 64 + 128.1437 3031354.8 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013406.txt b/Eawag/MSBNK-Eawag-EQ10013406.txt new file mode 100644 index 00000000000..d2f2da01cc1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013406.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10013406 +RECORD_TITLE: BI-1915; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100134 +CH$NAME: BI-1915 +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:10409137 +CH$LINK: INCHIKEY SYRVEVZSXHRXIX-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.616 min +MS$FOCUSED_ION: BASE_PEAK 408.297 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9200000000-1340c3288e69401b887e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.03 + 57.0575 C3H7N+ 1 57.0573 2.68 + 69.0699 C5H9+ 1 69.0699 0.54 + 70.0288 C3H4NO+ 1 70.0287 0.75 + 80.0494 C5H6N+ 1 80.0495 -0.51 + 88.0757 C4H10NO+ 1 88.0757 -0.13 + 114.055 C5H8NO2+ 1 114.055 0.83 + 123.0919 C7H11N2+ 1 123.0917 1.93 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 53.0386 4548467.5 10 + 57.0575 2089607.5 4 + 69.0699 3178055 7 + 70.0288 426575584 999 + 80.0494 1715948.5 4 + 88.0757 10742276 25 + 114.055 128778832 301 + 123.0919 10947837 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013407.txt b/Eawag/MSBNK-Eawag-EQ10013407.txt new file mode 100644 index 00000000000..86756046714 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013407.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10013407 +RECORD_TITLE: BI-1915; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100134 +CH$NAME: BI-1915 +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:10409137 +CH$LINK: INCHIKEY SYRVEVZSXHRXIX-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.616 min +MS$FOCUSED_ION: BASE_PEAK 408.297 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-3f20643532b7b670a6c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.54 + 70.0288 C3H4NO+ 1 70.0287 0.75 + 80.0494 C5H6N+ 1 80.0495 -0.41 + 88.0758 C4H10NO+ 1 88.0757 1.43 + 114.0549 C5H8NO2+ 1 114.055 -0.71 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 53.0386 9083024 33 + 70.0288 274822464 999 + 80.0494 1936933.8 7 + 88.0758 5020202.5 18 + 114.0549 11634980 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013408.txt b/Eawag/MSBNK-Eawag-EQ10013408.txt new file mode 100644 index 00000000000..d7790deecba --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013408.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10013408 +RECORD_TITLE: BI-1915; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100134 +CH$NAME: BI-1915 +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:10409137 +CH$LINK: INCHIKEY SYRVEVZSXHRXIX-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.616 min +MS$FOCUSED_ION: BASE_PEAK 408.297 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-13dad8da87be7b08cec0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.48 + 70.0288 C3H4NO+ 1 70.0287 1.18 + 70.0652 C4H8N+ 1 70.0651 1.06 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 53.0387 8948522 99 + 70.0288 90266032 999 + 70.0652 5408678.5 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013409.txt b/Eawag/MSBNK-Eawag-EQ10013409.txt new file mode 100644 index 00000000000..491f05dfd7e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013409.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10013409 +RECORD_TITLE: BI-1915; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100134 +CH$NAME: BI-1915 +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:10409137 +CH$LINK: INCHIKEY SYRVEVZSXHRXIX-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.616 min +MS$FOCUSED_ION: BASE_PEAK 408.297 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.2969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-83a3f4f45c9123b34670 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.98 + 70.0288 C3H4NO+ 1 70.0287 1.4 + 70.0651 C4H8N+ 1 70.0651 0.08 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 53.0387 5340770.5 237 + 70.0288 22504248 999 + 70.0651 2427968 107 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013451.txt b/Eawag/MSBNK-Eawag-EQ10013451.txt new file mode 100644 index 00000000000..061a39a39bd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013451.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10013451 +RECORD_TITLE: BI-1915; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100134 +CH$NAME: BI-1915 +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:10409137 +CH$LINK: INCHIKEY SYRVEVZSXHRXIX-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.584 min +MS$FOCUSED_ION: BASE_PEAK 452.288 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2824 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0009000000-bbd5650a086e012f6fe2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 292.2032 C16H26N3O2- 2 292.2031 0.49 + 379.2717 C20H35N4O3- 1 379.2715 0.63 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 292.2032 2714259.5 24 + 379.2717 111594384 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013452.txt b/Eawag/MSBNK-Eawag-EQ10013452.txt new file mode 100644 index 00000000000..7f6b68ad309 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013452.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10013452 +RECORD_TITLE: BI-1915; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100134 +CH$NAME: BI-1915 +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:10409137 +CH$LINK: INCHIKEY SYRVEVZSXHRXIX-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.584 min +MS$FOCUSED_ION: BASE_PEAK 452.288 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2824 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002f-0094000000-3561384458108e9a9a21 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 292.2033 C16H26N3O2- 2 292.2031 0.7 + 379.2717 C20H35N4O3- 1 379.2715 0.55 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 292.2033 54059452 999 + 379.2717 29884210 552 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013453.txt b/Eawag/MSBNK-Eawag-EQ10013453.txt new file mode 100644 index 00000000000..a77f0e3fefb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013453.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10013453 +RECORD_TITLE: BI-1915; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100134 +CH$NAME: BI-1915 +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:10409137 +CH$LINK: INCHIKEY SYRVEVZSXHRXIX-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.584 min +MS$FOCUSED_ION: BASE_PEAK 452.288 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2824 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-038c8f5a1c4e33815065 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.1133 C8H14N- 1 124.1132 1.18 + 154.1236 C9H16NO- 1 154.1237 -0.57 + 193.086 C9H11N3O2- 1 193.0857 1.59 + 207.1507 C12H19N2O- 1 207.1503 1.83 + 238.1928 C13H24N3O- 2 238.1925 1.35 + 249.1606 C14H21N2O2- 2 249.1609 -1.06 + 249.196 C13H23N5- 1 249.1959 0.37 + 292.2032 C16H26N3O2- 2 292.2031 0.6 + 379.2716 C20H35N4O3- 1 379.2715 0.47 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 124.1133 254784.9 6 + 154.1236 531971.1 13 + 193.086 1937723 50 + 207.1507 380575.2 10 + 238.1928 2218314 58 + 249.1606 1021013.9 26 + 249.196 418427 10 + 292.2032 38009388 999 + 379.2716 400345.5 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013454.txt b/Eawag/MSBNK-Eawag-EQ10013454.txt new file mode 100644 index 00000000000..eda80399de6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013454.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10013454 +RECORD_TITLE: BI-1915; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100134 +CH$NAME: BI-1915 +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:10409137 +CH$LINK: INCHIKEY SYRVEVZSXHRXIX-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.584 min +MS$FOCUSED_ION: BASE_PEAK 452.288 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2824 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-1790000000-68cadd35c54d4d0af596 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0506 C4H6N- 1 68.0506 0.45 + 124.1134 C8H14N- 1 124.1132 1.8 + 154.1238 C9H16NO- 1 154.1237 0.22 + 193.0858 C9H11N3O2- 1 193.0857 0.56 + 195.1507 C11H19N2O- 1 195.1503 1.94 + 206.1548 C13H20NO- 1 206.155 -1 + 207.1505 C12H19N2O- 1 207.1503 1.02 + 238.1931 C13H24N3O- 2 238.1925 2.51 + 292.2033 C16H26N3O2- 2 292.2031 1.01 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 68.0506 709632.9 183 + 124.1134 717415.2 185 + 154.1238 495577.5 128 + 193.0858 3349961 865 + 195.1507 377997.5 97 + 206.1548 241590.2 62 + 207.1505 1016063 262 + 238.1931 1112094.9 287 + 292.2033 3865785.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013455.txt b/Eawag/MSBNK-Eawag-EQ10013455.txt new file mode 100644 index 00000000000..b2554f00366 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013455.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10013455 +RECORD_TITLE: BI-1915; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100134 +CH$NAME: BI-1915 +CH$NAME: N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-5,5-dimethyl-1-oxoheptan-2-yl]morpholine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H37N5O3 +CH$EXACT_MASS: 407.289640044 +CH$SMILES: CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N +CH$IUPAC: InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1 +CH$LINK: PUBCHEM CID:10409137 +CH$LINK: INCHIKEY SYRVEVZSXHRXIX-KRWDZBQOSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.584 min +MS$FOCUSED_ION: BASE_PEAK 452.288 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.2824 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-2920000000-f98b163dea5210778973 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0505 C4H6N- 1 68.0506 -1.34 + 124.1131 C8H14N- 1 124.1132 -0.29 + 137.0972 C9H13O- 1 137.0972 0.35 + 193.0861 C9H11N3O2- 2 193.0857 2.06 + 195.1507 C11H19N2O- 1 195.1503 1.94 + 206.1557 C13H20NO- 1 206.155 3.37 + 207.1499 C12H19N2O- 2 207.1503 -2 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 68.0505 780987.2 522 + 124.1131 642134.5 429 + 137.0972 212142.7 141 + 193.0861 1494357.9 999 + 195.1507 423351.6 283 + 206.1557 272154.5 181 + 207.1499 458157.7 306 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013601.txt b/Eawag/MSBNK-Eawag-EQ10013601.txt new file mode 100644 index 00000000000..e115cf2f710 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013601.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10013601 +RECORD_TITLE: BI-1374; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100136 +CH$NAME: BI-1374 +CH$NAME: N,N-dimethyl-2-[4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazol-1-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18N6O +CH$EXACT_MASS: 346.154209196 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=NN=C2C=CC=CN12 +CH$IUPAC: InChI=1S/C19H18N6O/c1-23(2)18(26)13-24-12-16(11-20-24)14-6-8-15(9-7-14)19-22-21-17-5-3-4-10-25(17)19/h3-12H,13H2,1-2H3 +CH$LINK: PUBCHEM CID:166627686 +CH$LINK: INCHIKEY KVWXDAAUUKVBFD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.989 min +MS$FOCUSED_ION: BASE_PEAK 347.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0009000000-7ac86509e60caa31576e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 347.1615 C19H19N6O+ 1 347.1615 -0.07 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 347.1615 921997696 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013602.txt b/Eawag/MSBNK-Eawag-EQ10013602.txt new file mode 100644 index 00000000000..734ba44b473 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013602.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10013602 +RECORD_TITLE: BI-1374; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100136 +CH$NAME: BI-1374 +CH$NAME: N,N-dimethyl-2-[4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazol-1-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18N6O +CH$EXACT_MASS: 346.154209196 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=NN=C2C=CC=CN12 +CH$IUPAC: InChI=1S/C19H18N6O/c1-23(2)18(26)13-24-12-16(11-20-24)14-6-8-15(9-7-14)19-22-21-17-5-3-4-10-25(17)19/h3-12H,13H2,1-2H3 +CH$LINK: PUBCHEM CID:166627686 +CH$LINK: INCHIKEY KVWXDAAUUKVBFD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.989 min +MS$FOCUSED_ION: BASE_PEAK 347.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0009000000-7ac86509e60caa31576e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 347.1615 C19H19N6O+ 1 347.1615 -0.07 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 347.1615 817534272 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013603.txt b/Eawag/MSBNK-Eawag-EQ10013603.txt new file mode 100644 index 00000000000..a5515028282 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013603.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10013603 +RECORD_TITLE: BI-1374; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100136 +CH$NAME: BI-1374 +CH$NAME: N,N-dimethyl-2-[4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazol-1-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18N6O +CH$EXACT_MASS: 346.154209196 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=NN=C2C=CC=CN12 +CH$IUPAC: InChI=1S/C19H18N6O/c1-23(2)18(26)13-24-12-16(11-20-24)14-6-8-15(9-7-14)19-22-21-17-5-3-4-10-25(17)19/h3-12H,13H2,1-2H3 +CH$LINK: PUBCHEM CID:166627686 +CH$LINK: INCHIKEY KVWXDAAUUKVBFD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.989 min +MS$FOCUSED_ION: BASE_PEAK 347.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-1019000000-63d9cb7f9955a85fab83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0573 C3H7N+ 1 57.0573 -0.53 + 58.065 C3H8N+ 1 58.0651 -1.44 + 72.0444 C3H6NO+ 1 72.0444 -0.01 + 85.0522 C4H7NO+ 1 85.0522 -0.71 + 93.0446 C5H5N2+ 1 93.0447 -1.69 + 182.0712 C11H8N3+ 1 182.0713 -0.27 + 183.0791 C11H9N3+ 1 183.0791 0.16 + 245.0821 C15H9N4+ 1 245.0822 -0.3 + 247.0978 C15H11N4+ 1 247.0978 -0.27 + 274.1088 C16H12N5+ 2 274.1087 0.23 + 302.1044 C17H12N5O+ 1 302.1036 2.46 + 347.1616 C19H19N6O+ 1 347.1615 0.28 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 57.0573 42745980 82 + 58.065 3928489 7 + 72.0444 23781478 46 + 85.0522 7424287.5 14 + 93.0446 19564630 37 + 182.0712 24433182 47 + 183.0791 4278222.5 8 + 245.0821 2004021.9 3 + 247.0978 3936806.8 7 + 274.1088 76994720 149 + 302.1044 13096623 25 + 347.1616 515792096 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013604.txt b/Eawag/MSBNK-Eawag-EQ10013604.txt new file mode 100644 index 00000000000..ecd496423fd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013604.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10013604 +RECORD_TITLE: BI-1374; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100136 +CH$NAME: BI-1374 +CH$NAME: N,N-dimethyl-2-[4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazol-1-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18N6O +CH$EXACT_MASS: 346.154209196 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=NN=C2C=CC=CN12 +CH$IUPAC: InChI=1S/C19H18N6O/c1-23(2)18(26)13-24-12-16(11-20-24)14-6-8-15(9-7-14)19-22-21-17-5-3-4-10-25(17)19/h3-12H,13H2,1-2H3 +CH$LINK: PUBCHEM CID:166627686 +CH$LINK: INCHIKEY KVWXDAAUUKVBFD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.989 min +MS$FOCUSED_ION: BASE_PEAK 347.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9252000000-9950b2d9c6533ac4a076 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 1.84 + 57.0573 C3H7N+ 1 57.0573 -0.46 + 58.0652 C3H8N+ 1 58.0651 1.32 + 66.0338 C4H4N+ 1 66.0338 -0.27 + 72.0444 C3H6NO+ 1 72.0444 -0.43 + 85.052 C4H7NO+ 1 85.0522 -2.06 + 93.0447 C5H5N2+ 1 93.0447 -0.63 + 96.0441 C5H6NO+ 1 96.0444 -3.28 + 155.0606 C10H7N2+ 1 155.0604 1.21 + 181.0635 C11H7N3+ 1 181.0634 0.38 + 182.0714 C11H8N3+ 1 182.0713 0.48 + 183.0794 C11H9N3+ 1 183.0791 1.66 + 220.0868 C14H10N3+ 1 220.0869 -0.54 + 245.0821 C15H9N4+ 1 245.0822 -0.11 + 246.1022 C16H12N3+ 1 246.1026 -1.41 + 247.0971 C15H11N4+ 1 247.0978 -2.99 + 274.1087 C16H12N5+ 1 274.1087 -0.11 + 302.1036 C17H12N5O+ 1 302.1036 -0.27 + 347.1615 C19H19N6O+ 1 347.1615 0.1 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 56.0496 1396668.8 10 + 57.0573 80015440 598 + 58.0652 3389358.2 25 + 66.0338 8326025 62 + 72.0444 91929944 687 + 85.052 4002667 29 + 93.0447 79966752 598 + 96.0441 1995270.1 14 + 155.0606 1474971.8 11 + 181.0635 2214851 16 + 182.0714 66062404 494 + 183.0794 5855471 43 + 220.0868 6037930.5 45 + 245.0821 2625021.8 19 + 246.1022 4781110.5 35 + 247.0971 9813772 73 + 274.1087 133573456 999 + 302.1036 5441746.5 40 + 347.1615 68992240 515 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013605.txt b/Eawag/MSBNK-Eawag-EQ10013605.txt new file mode 100644 index 00000000000..930fa09f515 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013605.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10013605 +RECORD_TITLE: BI-1374; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100136 +CH$NAME: BI-1374 +CH$NAME: N,N-dimethyl-2-[4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazol-1-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18N6O +CH$EXACT_MASS: 346.154209196 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=NN=C2C=CC=CN12 +CH$IUPAC: InChI=1S/C19H18N6O/c1-23(2)18(26)13-24-12-16(11-20-24)14-6-8-15(9-7-14)19-22-21-17-5-3-4-10-25(17)19/h3-12H,13H2,1-2H3 +CH$LINK: PUBCHEM CID:166627686 +CH$LINK: INCHIKEY KVWXDAAUUKVBFD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.989 min +MS$FOCUSED_ION: BASE_PEAK 347.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dl-9220000000-b3c3addc971597578bf8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -2.78 + 57.0573 C3H7N+ 1 57.0573 -0.53 + 58.0652 C3H8N+ 1 58.0651 1.91 + 66.0338 C4H4N+ 1 66.0338 -0.62 + 72.0444 C3H6NO+ 1 72.0444 -0.43 + 78.0338 C5H4N+ 1 78.0338 -0.51 + 93.0447 C5H5N2+ 1 93.0447 -0.54 + 96.0442 C5H6NO+ 1 96.0444 -2.16 + 128.0495 C9H6N+ 1 128.0495 0.02 + 155.0605 C10H7N2+ 1 155.0604 1.11 + 180.0555 C11H6N3+ 1 180.0556 -0.73 + 181.0633 C11H7N3+ 1 181.0634 -0.96 + 182.0712 C11H8N3+ 1 182.0713 -0.53 + 220.0871 C14H10N3+ 1 220.0869 0.99 + 246.1034 C16H12N3+ 2 246.1026 3.18 + 247.0976 C15H11N4+ 1 247.0978 -0.82 + 274.1088 C16H12N5+ 2 274.1087 0.12 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 56.0493 5654749.5 48 + 57.0573 56870988 485 + 58.0652 3459074 29 + 66.0338 22630718 193 + 72.0444 116985104 999 + 78.0338 3200276.8 27 + 93.0447 103646272 885 + 96.0442 3660883.8 31 + 128.0495 2959139.2 25 + 155.0605 9422519 80 + 180.0555 1916674.5 16 + 181.0633 1872565 15 + 182.0712 69120872 590 + 220.0871 10797001 92 + 246.1034 3513376.2 30 + 247.0976 7524207 64 + 274.1088 68930952 588 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013606.txt b/Eawag/MSBNK-Eawag-EQ10013606.txt new file mode 100644 index 00000000000..8be9c2cac5a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013606.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10013606 +RECORD_TITLE: BI-1374; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100136 +CH$NAME: BI-1374 +CH$NAME: N,N-dimethyl-2-[4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazol-1-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18N6O +CH$EXACT_MASS: 346.154209196 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=NN=C2C=CC=CN12 +CH$IUPAC: InChI=1S/C19H18N6O/c1-23(2)18(26)13-24-12-16(11-20-24)14-6-8-15(9-7-14)19-22-21-17-5-3-4-10-25(17)19/h3-12H,13H2,1-2H3 +CH$LINK: PUBCHEM CID:166627686 +CH$LINK: INCHIKEY KVWXDAAUUKVBFD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.989 min +MS$FOCUSED_ION: BASE_PEAK 347.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dl-9210000000-6f2aedd65f0610a56087 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.08 + 57.0573 C3H7N+ 1 57.0573 -0.19 + 58.0651 C3H8N+ 1 58.0651 -0.58 + 66.0338 C4H4N+ 1 66.0338 -0.27 + 72.0444 C3H6NO+ 1 72.0444 -0.01 + 78.0338 C5H4N+ 1 78.0338 0.27 + 93.0447 C5H5N2+ 1 93.0447 0.03 + 96.0446 C5H6NO+ 1 96.0444 1.81 + 127.0418 C9H5N+ 1 127.0417 0.85 + 127.0541 C10H7+ 1 127.0542 -1.09 + 128.0495 C9H6N+ 1 128.0495 0.26 + 155.0602 C10H7N2+ 1 155.0604 -1.05 + 180.0548 C11H6N3+ 1 180.0556 -4.46 + 182.0712 C11H8N3+ 1 182.0713 -0.19 + 220.0868 C14H10N3+ 1 220.0869 -0.4 + 247.0979 C15H11N4+ 1 247.0978 0.22 + 274.1091 C16H12N5+ 2 274.1087 1.23 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 56.0494 9810392 81 + 57.0573 37802600 314 + 58.0651 3014338.5 25 + 66.0338 38048896 316 + 72.0444 120000144 999 + 78.0338 4390985.5 36 + 93.0447 96681256 804 + 96.0446 5846221 48 + 127.0418 3147995.2 26 + 127.0541 1543389.6 12 + 128.0495 13611394 113 + 155.0602 16079784 133 + 180.0548 1291810.5 10 + 182.0712 45792324 381 + 220.0868 9287720 77 + 247.0979 3379076.2 28 + 274.1091 29764126 247 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013607.txt b/Eawag/MSBNK-Eawag-EQ10013607.txt new file mode 100644 index 00000000000..978df7cf54d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013607.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10013607 +RECORD_TITLE: BI-1374; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100136 +CH$NAME: BI-1374 +CH$NAME: N,N-dimethyl-2-[4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazol-1-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18N6O +CH$EXACT_MASS: 346.154209196 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=NN=C2C=CC=CN12 +CH$IUPAC: InChI=1S/C19H18N6O/c1-23(2)18(26)13-24-12-16(11-20-24)14-6-8-15(9-7-14)19-22-21-17-5-3-4-10-25(17)19/h3-12H,13H2,1-2H3 +CH$LINK: PUBCHEM CID:166627686 +CH$LINK: INCHIKEY KVWXDAAUUKVBFD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.989 min +MS$FOCUSED_ION: BASE_PEAK 347.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0603-9200000000-fd59d6dfcbcf90e77838 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0231 C4H3+ 1 51.0229 2.97 + 56.0131 C2H2NO+ 1 56.0131 0.91 + 56.0494 C3H6N+ 1 56.0495 -0.67 + 57.0573 C3H7N+ 1 57.0573 -0.46 + 58.0653 C3H8N+ 1 58.0651 2.96 + 66.0338 C4H4N+ 1 66.0338 -0.04 + 72.0444 C3H6NO+ 1 72.0444 -0.22 + 77.0386 C6H5+ 1 77.0386 0.29 + 78.0339 C5H4N+ 1 78.0338 1.05 + 92.0367 C5H4N2+ 1 92.0369 -2.14 + 93.0447 C5H5N2+ 1 93.0447 -0.13 + 95.0492 C6H7O+ 1 95.0491 0.34 + 96.0445 C5H6NO+ 1 96.0444 1.33 + 101.0388 C8H5+ 1 101.0386 2.13 + 119.0494 C8H7O+ 1 119.0491 2.28 + 127.0421 C9H5N+ 1 127.0417 3.31 + 127.0536 C10H7+ 1 127.0542 -4.87 + 128.0496 C9H6N+ 1 128.0495 0.86 + 129.0443 C8H5N2+ 1 129.0447 -3.26 + 155.0604 C10H7N2+ 1 155.0604 0.42 + 180.0562 C11H6N3+ 2 180.0556 3.25 + 182.0712 C11H8N3+ 1 182.0713 -0.27 + 220.0871 C14H10N3+ 1 220.0869 0.71 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 51.0231 2017160.6 23 + 56.0131 4886308 57 + 56.0494 15208781 178 + 57.0573 15438905 181 + 58.0653 1734668.2 20 + 66.0338 46216728 543 + 72.0444 84910024 999 + 77.0386 2694909.8 31 + 78.0339 5837076 68 + 92.0367 1405861.9 16 + 93.0447 54112120 636 + 95.0492 1381019.4 16 + 96.0445 3148788.2 37 + 101.0388 3622165 42 + 119.0494 1532355.2 18 + 127.0421 3052250 35 + 127.0536 1804788.4 21 + 128.0496 22784568 268 + 129.0443 5621499.5 66 + 155.0604 14165435 166 + 180.0562 1363033.8 16 + 182.0712 13870357 163 + 220.0871 2442350.8 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013608.txt b/Eawag/MSBNK-Eawag-EQ10013608.txt new file mode 100644 index 00000000000..86fea7334c1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013608.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10013608 +RECORD_TITLE: BI-1374; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100136 +CH$NAME: BI-1374 +CH$NAME: N,N-dimethyl-2-[4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazol-1-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18N6O +CH$EXACT_MASS: 346.154209196 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=NN=C2C=CC=CN12 +CH$IUPAC: InChI=1S/C19H18N6O/c1-23(2)18(26)13-24-12-16(11-20-24)14-6-8-15(9-7-14)19-22-21-17-5-3-4-10-25(17)19/h3-12H,13H2,1-2H3 +CH$LINK: PUBCHEM CID:166627686 +CH$LINK: INCHIKEY KVWXDAAUUKVBFD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.989 min +MS$FOCUSED_ION: BASE_PEAK 347.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0100-9200000000-ce4131f1e566769afeea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.03 + 52.0183 C3H2N+ 1 52.0182 1.64 + 56.0131 C2H2NO+ 1 56.0131 0.7 + 56.0495 C3H6N+ 1 56.0495 0.21 + 57.0573 C3H7N+ 1 57.0573 0.81 + 66.0338 C4H4N+ 1 66.0338 -0.5 + 72.0444 C3H6NO+ 1 72.0444 0.1 + 75.0227 C6H3+ 1 75.0229 -2.66 + 77.0386 C6H5+ 1 77.0386 0.09 + 78.0339 C5H4N+ 1 78.0338 0.46 + 93.0448 C5H5N2+ 1 93.0447 0.36 + 95.0491 C6H7O+ 1 95.0491 -0.14 + 101.0386 C8H5+ 1 101.0386 0.54 + 102.0337 C7H4N+ 1 102.0338 -1.44 + 119.0489 C8H7O+ 1 119.0491 -2.33 + 127.0417 C9H5N+ 1 127.0417 0.61 + 128.0494 C9H6N+ 1 128.0495 -0.57 + 129.0447 C8H5N2+ 1 129.0447 0.06 + 130.0397 C7H4N3+ 1 130.04 -1.91 + 155.0606 C10H7N2+ 1 155.0604 1.31 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 51.023 4858183 101 + 52.0183 1406757.4 29 + 56.0131 6446422.5 135 + 56.0495 10155973 212 + 57.0573 4688820.5 98 + 66.0338 29778246 624 + 72.0444 47634060 999 + 75.0227 7508332.5 157 + 77.0386 4711048.5 98 + 78.0339 3563913 74 + 93.0448 14707229 308 + 95.0491 3595499.5 75 + 101.0386 4748509.5 99 + 102.0337 2462605.2 51 + 119.0489 2525593 52 + 127.0417 3646882.2 76 + 128.0494 11125324 233 + 129.0447 5628456.5 118 + 130.0397 2267013.8 47 + 155.0606 4186626.5 87 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013609.txt b/Eawag/MSBNK-Eawag-EQ10013609.txt new file mode 100644 index 00000000000..f088d919ef3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013609.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10013609 +RECORD_TITLE: BI-1374; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100136 +CH$NAME: BI-1374 +CH$NAME: N,N-dimethyl-2-[4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrazol-1-yl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18N6O +CH$EXACT_MASS: 346.154209196 +CH$SMILES: CN(C)C(=O)CN1C=C(C=N1)C1=CC=C(C=C1)C1=NN=C2C=CC=CN12 +CH$IUPAC: InChI=1S/C19H18N6O/c1-23(2)18(26)13-24-12-16(11-20-24)14-6-8-15(9-7-14)19-22-21-17-5-3-4-10-25(17)19/h3-12H,13H2,1-2H3 +CH$LINK: PUBCHEM CID:166627686 +CH$LINK: INCHIKEY KVWXDAAUUKVBFD-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.989 min +MS$FOCUSED_ION: BASE_PEAK 347.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.1615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0629-9100000000-1585773651852fece28c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.2 + 52.018 C3H2N+ 1 52.0182 -2.61 + 56.0129 C2H2NO+ 1 56.0131 -3.11 + 56.0495 C3H6N+ 1 56.0495 1.1 + 64.0182 C4H2N+ 1 64.0182 -0.17 + 66.0338 C4H4N+ 1 66.0338 -0.85 + 72.0445 C3H6NO+ 1 72.0444 0.84 + 75.0228 C6H3+ 1 75.0229 -1.04 + 77.0385 C6H5+ 1 77.0386 -0.51 + 78.0336 C5H4N+ 1 78.0338 -2.76 + 93.0447 C5H5N2+ 1 93.0447 -0.71 + 95.0492 C6H7O+ 1 95.0491 0.82 + 101.0382 C8H5+ 1 101.0386 -3.84 + 102.0338 C7H4N+ 1 102.0338 -0.02 + 119.0495 C8H7O+ 1 119.0491 2.8 + 127.0419 C9H5N+ 1 127.0417 1.57 + 128.0491 C9H6N+ 1 128.0495 -2.84 + 129.0448 C8H5N2+ 1 129.0447 0.41 + 130.0395 C7H4N3+ 1 130.04 -4.02 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 51.0229 7527118 422 + 52.018 2593452.8 145 + 56.0129 6748730 378 + 56.0495 4782671 268 + 64.0182 2995286 168 + 66.0338 13309375 746 + 72.0445 17803468 999 + 75.0228 13396684 751 + 77.0385 4074830.8 228 + 78.0336 2199440.5 123 + 93.0447 4247126.5 238 + 95.0492 3788960.2 212 + 101.0382 2715295.5 152 + 102.0338 1776540 99 + 119.0495 2088787.4 117 + 127.0419 2800591.5 157 + 128.0491 2076675.9 116 + 129.0448 2763063.5 155 + 130.0395 1502539.6 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013701.txt b/Eawag/MSBNK-Eawag-EQ10013701.txt new file mode 100644 index 00000000000..63f6f60bc0e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013701.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10013701 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.301 min +MS$FOCUSED_ION: BASE_PEAK 195.0803 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-f34c6213dcf89e261ee7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 195.0804 C14H11O+ 1 195.0804 -0.07 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 195.0804 9839616 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013702.txt b/Eawag/MSBNK-Eawag-EQ10013702.txt new file mode 100644 index 00000000000..7ce9ceb84f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013702.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10013702 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.301 min +MS$FOCUSED_ION: BASE_PEAK 195.0803 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-56b34c8aa5c353e96056 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 165.0701 C13H9+ 1 165.0699 1.23 + 167.0855 C13H11+ 1 167.0855 -0.03 + 195.0804 C14H11O+ 1 195.0804 -0.39 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 165.0701 75435.4 7 + 167.0855 624199.2 65 + 195.0804 9560534 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013703.txt b/Eawag/MSBNK-Eawag-EQ10013703.txt new file mode 100644 index 00000000000..ea5f8911470 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013703.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10013703 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.301 min +MS$FOCUSED_ION: BASE_PEAK 195.0803 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kb-0900000000-e4197b435611f2ccf48f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.0622 C12H8+ 1 152.0621 1.05 + 155.0489 C11H7O+ 1 155.0491 -1.53 + 165.07 C13H9+ 1 165.0699 0.77 + 166.0773 C13H10+ 1 166.0777 -2.43 + 167.0855 C13H11+ 1 167.0855 -0.21 + 195.0804 C14H11O+ 1 195.0804 -0.15 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 152.0622 444886.1 77 + 155.0489 66102.1 11 + 165.07 382762 66 + 166.0773 180984.7 31 + 167.0855 3276343.2 571 + 195.0804 5729071.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013704.txt b/Eawag/MSBNK-Eawag-EQ10013704.txt new file mode 100644 index 00000000000..22620ae698a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013704.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10013704 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.301 min +MS$FOCUSED_ION: BASE_PEAK 195.0803 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0900000000-5fdbc2f70e1e9ba7338c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0696 C11H9+ 1 141.0699 -1.62 + 151.0544 C12H7+ 1 151.0542 0.95 + 152.062 C12H8+ 1 152.0621 -0.25 + 155.0493 C11H7O+ 1 155.0491 0.74 + 165.0699 C13H9+ 1 165.0699 -0.06 + 166.0776 C13H10+ 1 166.0777 -0.5 + 167.0855 C13H11+ 1 167.0855 -0.21 + 195.0805 C14H11O+ 1 195.0804 0.08 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 141.0696 49650.7 11 + 151.0544 45353 10 + 152.062 1849736 433 + 155.0493 89898.4 21 + 165.0699 1321539.9 310 + 166.0776 581739.4 136 + 167.0855 4258741 999 + 195.0805 1425296.4 334 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013705.txt b/Eawag/MSBNK-Eawag-EQ10013705.txt new file mode 100644 index 00000000000..ffa20e84953 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013705.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10013705 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.301 min +MS$FOCUSED_ION: BASE_PEAK 195.0803 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0900000000-204ffad802d33d407204 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 128.0622 C10H8+ 1 128.0621 1.07 + 141.07 C11H9+ 1 141.0699 0.87 + 151.0547 C12H7+ 1 151.0542 3.17 + 152.062 C12H8+ 1 152.0621 -0.25 + 155.0489 C11H7O+ 1 155.0491 -1.43 + 165.0698 C13H9+ 1 165.0699 -0.24 + 166.0777 C13H10+ 1 166.0777 0.05 + 167.0856 C13H11+ 1 167.0855 0.16 + 169.0646 C12H9O+ 1 169.0648 -1.02 + 195.0805 C14H11O+ 1 195.0804 0.4 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 128.0622 85969.8 24 + 141.07 83146.6 24 + 151.0547 74463.4 21 + 152.062 3457902.5 999 + 155.0489 55621.7 16 + 165.0698 2415864 697 + 166.0777 875014.8 252 + 167.0856 1843158.8 532 + 169.0646 130127.9 37 + 195.0805 199483.7 57 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013706.txt b/Eawag/MSBNK-Eawag-EQ10013706.txt new file mode 100644 index 00000000000..d59edcd6527 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013706.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10013706 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.301 min +MS$FOCUSED_ION: BASE_PEAK 195.0803 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0900000000-27a7856a871c056e9af9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0542 C9H7+ 1 115.0542 -0.22 + 128.0619 C10H8+ 1 128.0621 -1.55 + 141.0696 C11H9+ 1 141.0699 -2.05 + 151.0541 C12H7+ 1 151.0542 -0.57 + 152.062 C12H8+ 1 152.0621 -0.35 + 165.0698 C13H9+ 1 165.0699 -0.43 + 166.0774 C13H10+ 1 166.0777 -1.6 + 167.0856 C13H11+ 1 167.0855 0.25 + 169.0647 C12H9O+ 1 169.0648 -0.3 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 115.0542 73654.7 18 + 128.0619 193007.7 48 + 141.0696 197614.2 49 + 151.0541 121622.6 30 + 152.062 3975576 999 + 165.0698 2829945.5 711 + 166.0774 755656.7 189 + 167.0856 579369.2 145 + 169.0647 148285 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013707.txt b/Eawag/MSBNK-Eawag-EQ10013707.txt new file mode 100644 index 00000000000..e6a916391b8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013707.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10013707 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.301 min +MS$FOCUSED_ION: BASE_PEAK 195.0803 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uxr-0900000000-4c629ebbc1dd36f52d4c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0465 C8H6+ 1 102.0464 1.07 + 115.054 C9H7+ 1 115.0542 -1.61 + 126.0466 C10H6+ 1 126.0464 1.61 + 128.062 C10H8+ 1 128.0621 -0.24 + 139.0545 C11H7+ 1 139.0542 1.85 + 141.0697 C11H9+ 1 141.0699 -1.51 + 150.0466 C12H6+ 1 150.0464 1.44 + 151.0544 C12H7+ 1 151.0542 1.45 + 152.062 C12H8+ 1 152.0621 -0.45 + 164.0619 C13H8+ 1 164.0621 -1.19 + 165.0698 C13H9+ 1 165.0699 -0.52 + 166.077 C13H10+ 1 166.0777 -4.09 + 169.065 C12H9O+ 1 169.0648 1.32 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 102.0465 68960.8 21 + 115.054 333879.4 103 + 126.0466 72752.3 22 + 128.062 461829.7 143 + 139.0545 73714.7 22 + 141.0697 197810.3 61 + 150.0466 94281.8 29 + 151.0544 155973.2 48 + 152.062 3225755 999 + 164.0619 189225.8 58 + 165.0698 2854245.5 883 + 166.077 185679.2 57 + 169.065 232128.5 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013708.txt b/Eawag/MSBNK-Eawag-EQ10013708.txt new file mode 100644 index 00000000000..b60ae0c35aa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013708.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10013708 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.301 min +MS$FOCUSED_ION: BASE_PEAK 195.0803 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-0900000000-98e48cc729234e1a2010 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 1 63.0229 -1.92 + 76.0307 C6H4+ 1 76.0308 -1.17 + 78.0464 C6H6+ 1 78.0464 -0.26 + 89.0387 C7H5+ 1 89.0386 0.87 + 91.054 C7H7+ 1 91.0542 -2.34 + 102.0465 C8H6+ 1 102.0464 0.55 + 115.0541 C9H7+ 1 115.0542 -1.28 + 126.0464 C10H6+ 1 126.0464 -0.14 + 127.0543 C10H7+ 1 127.0542 0.53 + 128.0619 C10H8+ 1 128.0621 -1.31 + 139.0545 C11H7+ 1 139.0542 1.74 + 141.0701 C11H9+ 1 141.0699 1.41 + 150.0465 C12H6+ 1 150.0464 0.53 + 151.054 C12H7+ 1 151.0542 -1.38 + 152.062 C12H8+ 1 152.0621 -0.65 + 163.055 C13H7+ 1 163.0542 4.49 + 164.0622 C13H8+ 1 164.0621 1.13 + 165.0698 C13H9+ 1 165.0699 -0.52 + 169.0651 C12H9O+ 1 169.0648 1.86 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 63.0228 103231.9 59 + 76.0307 56475.9 32 + 78.0464 132912 76 + 89.0387 72988.8 41 + 91.054 39077.4 22 + 102.0465 204699.6 117 + 115.0541 559137.9 321 + 126.0464 242317.5 139 + 127.0543 41593 23 + 128.0619 351732.5 202 + 139.0545 230173.4 132 + 141.0701 51603.3 29 + 150.0465 215498.8 123 + 151.054 225181.5 129 + 152.062 1498289.9 860 + 163.055 181765 104 + 164.0622 297672.7 171 + 165.0698 1738752.5 999 + 169.0651 292588.7 168 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013709.txt b/Eawag/MSBNK-Eawag-EQ10013709.txt new file mode 100644 index 00000000000..a43ea778d1c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013709.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10013709 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.301 min +MS$FOCUSED_ION: BASE_PEAK 195.0803 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1281 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0gb9-1900000000-8ca42f4d4ed146603787 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 1 63.0229 -1.8 + 76.0308 C6H4+ 1 76.0308 0.84 + 78.0465 C6H6+ 1 78.0464 1.5 + 89.0384 C7H5+ 1 89.0386 -2.04 + 91.0543 C7H7+ 1 91.0542 1.34 + 102.0463 C8H6+ 1 102.0464 -1.24 + 115.0542 C9H7+ 1 115.0542 -0.61 + 126.0463 C10H6+ 1 126.0464 -1.11 + 128.0622 C10H8+ 1 128.0621 1.07 + 139.0542 C11H7+ 1 139.0542 -0.13 + 150.0464 C12H6+ 1 150.0464 -0.18 + 151.0541 C12H7+ 1 151.0542 -0.57 + 152.0619 C12H8+ 1 152.0621 -1.05 + 163.054 C13H7+ 1 163.0542 -1.4 + 164.0619 C13H8+ 1 164.0621 -0.73 + 165.0699 C13H9+ 1 165.0699 0.12 + 169.0643 C12H9O+ 1 169.0648 -2.83 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 63.0228 230146.7 314 + 76.0308 99104.5 135 + 78.0465 205418.3 280 + 89.0384 147004 201 + 91.0543 54847.9 74 + 102.0463 325685 445 + 115.0542 647285.4 885 + 126.0463 366202.6 500 + 128.0622 146391.8 200 + 139.0542 276340.2 377 + 150.0464 231500.3 316 + 151.0541 119516 163 + 152.0619 431841.3 590 + 163.054 306438.1 419 + 164.0619 281092.9 384 + 165.0699 730576.2 999 + 169.0643 302502.5 413 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013751.txt b/Eawag/MSBNK-Eawag-EQ10013751.txt new file mode 100644 index 00000000000..d19205ed547 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013751.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10013751 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-358 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.269 min +MS$FOCUSED_ION: BASE_PEAK 330.1135 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.1136 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0209000000-5a1360e846c7ede0f639 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 136.0404 C7H6NO2- 1 136.0404 0.08 + 158.0613 C10H8NO- 1 158.0611 0.86 + 286.1231 C20H16NO- 1 286.1237 -2.2 + 330.1136 C21H16NO3- 1 330.1136 0.21 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 136.0404 28681208 268 + 158.0613 420297.8 3 + 286.1231 1005304.6 9 + 330.1136 106581320 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013752.txt b/Eawag/MSBNK-Eawag-EQ10013752.txt new file mode 100644 index 00000000000..d83edf4a241 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013752.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10013752 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-358 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.269 min +MS$FOCUSED_ION: BASE_PEAK 330.1135 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.1136 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-5a08d5138b107398fff3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0505 C6H6N- 1 92.0506 -0.46 + 130.0662 C9H8N- 1 130.0662 -0.44 + 136.0404 C7H6NO2- 1 136.0404 -0.03 + 158.061 C10H8NO- 1 158.0611 -0.58 + 193.0659 C14H9O- 1 193.0659 0.23 + 286.124 C20H16NO- 1 286.1237 0.79 + 330.1138 C21H16NO3- 1 330.1136 0.57 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 92.0505 5392608 55 + 130.0662 300655.7 3 + 136.0404 96377832 999 + 158.061 2941416.2 30 + 193.0659 10379883 107 + 286.124 3744523.5 38 + 330.1138 6239231 64 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013753.txt b/Eawag/MSBNK-Eawag-EQ10013753.txt new file mode 100644 index 00000000000..208dedfc5c2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013753.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10013753 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-358 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.269 min +MS$FOCUSED_ION: BASE_PEAK 330.1135 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.1136 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000l-3900000000-372d78d23274112e4ad5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0505 C6H6N- 1 92.0506 -0.29 + 130.0659 C9H8N- 1 130.0662 -2.32 + 136.0404 C7H6NO2- 1 136.0404 -0.14 + 158.0612 C10H8NO- 1 158.0611 0.19 + 193.0658 C14H9O- 1 193.0659 -0.25 + 242.0982 C18H12N- 1 242.0975 2.98 + 266.0988 C20H12N- 1 266.0975 4.69 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 92.0505 29087052 549 + 130.0659 800748.4 15 + 136.0404 52859520 999 + 158.0612 3302279.5 62 + 193.0658 14321429 270 + 242.0982 468714.3 8 + 266.0988 454881.3 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013754.txt b/Eawag/MSBNK-Eawag-EQ10013754.txt new file mode 100644 index 00000000000..6468a1cca3e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013754.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10013754 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-358 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.269 min +MS$FOCUSED_ION: BASE_PEAK 330.1135 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.1136 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9400000000-c3051035054eafc2d5ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0505 C6H6N- 1 92.0506 -0.46 + 130.0661 C9H8N- 1 130.0662 -1.15 + 136.0404 C7H6NO2- 1 136.0404 -0.25 + 158.0611 C10H8NO- 1 158.0611 -0.39 + 193.0659 C14H9O- 1 193.0659 -0.01 + 242.0982 C18H12N- 1 242.0975 2.73 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 92.0505 60030048 999 + 130.0661 845025.9 14 + 136.0404 20080144 334 + 158.0611 2958310.2 49 + 193.0659 8252381.5 137 + 242.0982 604315.8 10 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013755.txt b/Eawag/MSBNK-Eawag-EQ10013755.txt new file mode 100644 index 00000000000..7c001aea91a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013755.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10013755 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-358 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.269 min +MS$FOCUSED_ION: BASE_PEAK 330.1135 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.1136 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9100000000-2006f5a3f978cd4a1b95 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0505 C6H6N- 1 92.0506 -0.29 + 130.0663 C9H8N- 1 130.0662 0.73 + 136.0403 C7H6NO2- 1 136.0404 -0.59 + 158.061 C10H8NO- 1 158.0611 -0.97 + 193.0662 C14H9O- 1 193.0659 1.49 + 242.0978 C18H12N- 1 242.0975 0.96 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 92.0505 63521200 999 + 130.0663 965345.8 15 + 136.0403 4844996 76 + 158.061 2211967.5 34 + 193.0662 1883049.5 29 + 242.0978 736701.3 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013756.txt b/Eawag/MSBNK-Eawag-EQ10013756.txt new file mode 100644 index 00000000000..f26eb3ba709 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013756.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10013756 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-358 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.269 min +MS$FOCUSED_ION: BASE_PEAK 330.1135 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.1136 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-8e96a003d0cd4369129f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0505 C6H6N- 1 92.0506 -0.46 + 130.0664 C9H8N- 1 130.0662 1.32 + 136.0402 C7H6NO2- 1 136.0404 -1.6 + 158.061 C10H8NO- 1 158.0611 -0.68 + 242.0984 C18H12N- 1 242.0975 3.74 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 92.0505 54548200 999 + 130.0664 1047048.8 19 + 136.0402 839843.2 15 + 158.061 1152241 21 + 242.0984 462585.3 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013757.txt b/Eawag/MSBNK-Eawag-EQ10013757.txt new file mode 100644 index 00000000000..0276df10f20 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013757.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10013757 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-358 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.269 min +MS$FOCUSED_ION: BASE_PEAK 330.1135 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.1136 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-88defb5491d1375d8bb6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0397 C5H5- 1 65.0397 0.27 + 92.0505 C6H6N- 1 92.0506 -0.38 + 130.0663 C9H8N- 1 130.0662 0.26 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 65.0397 855629.9 23 + 92.0505 36531596 999 + 130.0663 563337.1 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013758.txt b/Eawag/MSBNK-Eawag-EQ10013758.txt new file mode 100644 index 00000000000..570995d9e8c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013758.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10013758 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-358 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.269 min +MS$FOCUSED_ION: BASE_PEAK 330.1135 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.1136 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-8a341fbc138756530798 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0396 C5H5- 1 65.0397 -1.13 + 92.0506 C6H6N- 1 92.0506 -0.21 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 65.0396 1392723.6 93 + 92.0506 14928334 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013759.txt b/Eawag/MSBNK-Eawag-EQ10013759.txt new file mode 100644 index 00000000000..692a938c459 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013759.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10013759 +RECORD_TITLE: BIBR1532; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100137 +CH$NAME: BIBR1532 +CH$NAME: Bibr 1532 +CH$NAME: 2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H17NO3 +CH$EXACT_MASS: 331.120843404 +CH$SMILES: C\C(=C/C(=O)NC1=C(C=CC=C1)C(O)=O)C1=CC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+ +CH$LINK: CHEBI 94985 +CH$LINK: PUBCHEM CID:9927531 +CH$LINK: INCHIKEY PGFQXGLPJUCTOI-WYMLVPIESA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-358 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.269 min +MS$FOCUSED_ION: BASE_PEAK 330.1135 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.1136 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-2d1ca1e9a59d15245a1b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0397 C5H5- 1 65.0397 0.16 + 92.0505 C6H6N- 1 92.0506 -0.38 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 65.0397 1627861.6 370 + 92.0505 4390603 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013801.txt b/Eawag/MSBNK-Eawag-EQ10013801.txt new file mode 100644 index 00000000000..eb4f4fc65e7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013801.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10013801 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.302 min +MS$FOCUSED_ION: BASE_PEAK 224.1343 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-2bcec13f16072fc290d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 447.2617 C24H31N8O+ 1 447.2615 0.42 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 447.2617 42171180 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013802.txt b/Eawag/MSBNK-Eawag-EQ10013802.txt new file mode 100644 index 00000000000..3e1e951377c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013802.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10013802 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.302 min +MS$FOCUSED_ION: BASE_PEAK 224.1343 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0020900000-16e5456ad8666e950eca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0651 C5H8N+ 1 82.0651 -0.13 + 147.067 C7H7N4+ 1 147.0665 2.97 + 160.0867 C9H10N3+ 1 160.0869 -1.5 + 199.0979 C11H11N4+ 1 199.0978 0.46 + 201.1136 C11H13N4+ 1 201.1135 0.41 + 212.1173 C13H14N3+ 1 212.1182 -4.46 + 219.1241 C11H15N4O+ 1 219.124 0.28 + 229.1448 C13H17N4+ 1 229.1448 0.07 + 288.1821 C15H22N5O+ 1 288.1819 0.83 + 300.1822 C16H22N5O+ 1 300.1819 0.93 + 447.2618 C24H31N8O+ 1 447.2615 0.62 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 82.0651 1056018.1 37 + 147.067 104743.7 3 + 160.0867 262791.2 9 + 199.0979 1762856 62 + 201.1136 1949220.5 68 + 212.1173 99946.8 3 + 219.1241 2351393.5 83 + 229.1448 1951841 68 + 288.1821 502775.3 17 + 300.1822 573580.1 20 + 447.2618 28275096 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013803.txt b/Eawag/MSBNK-Eawag-EQ10013803.txt new file mode 100644 index 00000000000..464e0c29c14 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013803.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10013803 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.302 min +MS$FOCUSED_ION: BASE_PEAK 224.1343 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f6t-3790100000-e18dfe54d6e1bafef0ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.55 + 82.0651 C5H8N+ 1 82.0651 -0.04 + 100.0755 C5H10NO+ 1 100.0757 -1.85 + 133.0633 C7H7N3+ 1 133.0634 -0.8 + 146.0707 C8H8N3+ 1 146.0713 -3.94 + 147.0665 C7H7N4+ 1 147.0665 0.17 + 160.087 C9H10N3+ 1 160.0869 0.5 + 162.1029 C9H12N3+ 1 162.1026 2.22 + 171.0914 C11H11N2+ 1 171.0917 -1.44 + 173.0821 C9H9N4+ 1 173.0822 -0.57 + 187.0972 C10H11N4+ 1 187.0978 -3.12 + 188.1185 C11H14N3+ 1 188.1182 1.28 + 199.0979 C11H11N4+ 1 199.0978 0.31 + 200.1189 C14H16O+ 2 200.1196 -3.51 + 201.1135 C11H13N4+ 1 201.1135 0.03 + 212.1181 C13H14N3+ 1 212.1182 -0.58 + 219.1241 C11H15N4O+ 1 219.124 0.34 + 229.145 C13H17N4+ 2 229.1448 0.87 + 288.1821 C15H22N5O+ 1 288.1819 0.62 + 300.1828 C16H22N5O+ 1 300.1819 3.17 + 447.262 C24H31N8O+ 1 447.2615 1.1 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 70.065 189190.2 23 + 82.0651 5122738.5 632 + 100.0755 180867.9 22 + 133.0633 360515.3 44 + 146.0707 103236.7 12 + 147.0665 3940100.5 486 + 160.087 2790491.8 344 + 162.1029 394391 48 + 171.0914 339542.8 41 + 173.0821 549363.2 67 + 187.0972 123246 15 + 188.1185 351595.7 43 + 199.0979 4616838.5 569 + 200.1189 225201.3 27 + 201.1135 8093818.5 999 + 212.1181 401067.7 49 + 219.1241 4331407.5 534 + 229.145 1766960.5 218 + 288.1821 1045562.1 129 + 300.1828 411211.1 50 + 447.262 1936435.4 239 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013804.txt b/Eawag/MSBNK-Eawag-EQ10013804.txt new file mode 100644 index 00000000000..ae64317edff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013804.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ10013804 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.302 min +MS$FOCUSED_ION: BASE_PEAK 224.1343 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-1920000000-bde90349f2d0c2a6c3c1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.32 + 70.0653 C4H8N+ 1 70.0651 1.93 + 82.0651 C5H8N+ 1 82.0651 -0.32 + 100.0756 C5H10NO+ 1 100.0757 -0.64 + 119.0601 C7H7N2+ 1 119.0604 -1.91 + 120.0555 C6H6N3+ 1 120.0556 -0.77 + 121.076 C7H9N2+ 1 121.076 -0.46 + 133.0634 C7H7N3+ 1 133.0634 -0.46 + 133.0761 C8H9N2+ 1 133.076 0.78 + 134.0586 C6H6N4+ 1 134.0587 -0.77 + 134.0707 C7H8N3+ 1 134.0713 -4.55 + 135.0662 C6H7N4+ 1 135.0665 -2.67 + 146.0711 C8H8N3+ 1 146.0713 -1.12 + 147.0665 C7H7N4+ 1 147.0665 -0.04 + 160.0871 C9H10N3+ 1 160.0869 1.26 + 162.1023 C9H12N3+ 1 162.1026 -1.45 + 171.0659 C9H7N4+ 1 171.0665 -3.55 + 173.0821 C9H9N4+ 1 173.0822 -0.48 + 184.0873 C11H10N3+ 1 184.0869 2.16 + 187.0981 C10H11N4+ 1 187.0978 1.53 + 188.1191 C11H14N3+ 2 188.1182 4.77 + 199.0978 C11H11N4+ 1 199.0978 -0.15 + 201.1136 C11H13N4+ 1 201.1135 0.48 + 212.1188 C13H14N3+ 2 212.1182 2.81 + 217.1082 C11H13N4O+ 1 217.1084 -1.08 + 219.1242 C11H15N4O+ 1 219.124 0.55 + 229.1445 C13H17N4+ 1 229.1448 -1.33 + 288.1822 C15H22N5O+ 1 288.1819 1.15 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 55.0542 141063 12 + 70.0653 208937.1 18 + 82.0651 4717295.5 424 + 100.0756 224216.4 20 + 119.0601 145215.3 13 + 120.0555 134348.2 12 + 121.076 200798.9 18 + 133.0634 331140.5 29 + 133.0761 515055.5 46 + 134.0586 98339.2 8 + 134.0707 67037.1 6 + 135.0662 74652.1 6 + 146.0711 213800 19 + 147.0665 11111204 999 + 160.0871 4167259.8 374 + 162.1023 533701.8 47 + 171.0659 256762.1 23 + 173.0821 2630250.5 236 + 184.0873 100149.9 9 + 187.0981 154435.9 13 + 188.1191 94634.5 8 + 199.0978 3665665 329 + 201.1136 4380177 393 + 212.1188 213682.7 19 + 217.1082 58262.7 5 + 219.1242 2158434 194 + 229.1445 180714.7 16 + 288.1822 153697.5 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013805.txt b/Eawag/MSBNK-Eawag-EQ10013805.txt new file mode 100644 index 00000000000..47285f1dbf2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013805.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10013805 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.302 min +MS$FOCUSED_ION: BASE_PEAK 224.1343 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-1900000000-7ab4f9d0dd7d3621fdc7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.04 + 65.0386 C5H5+ 1 65.0386 -0.38 + 67.0418 C4H5N+ 1 67.0417 1.84 + 70.0651 C4H8N+ 1 70.0651 -0.68 + 78.0338 C5H4N+ 1 78.0338 -0.42 + 80.0495 C5H6N+ 1 80.0495 -0.13 + 82.0651 C5H8N+ 1 82.0651 -0.04 + 92.0496 C6H6N+ 1 92.0495 1.22 + 94.0651 C6H8N+ 1 94.0651 -0.47 + 100.0756 C5H10NO+ 1 100.0757 -1.24 + 119.0602 C7H7N2+ 1 119.0604 -1.07 + 120.0555 C6H6N3+ 1 120.0556 -1.15 + 121.0762 C7H9N2+ 1 121.076 1.37 + 133.0634 C7H7N3+ 1 133.0634 -0.69 + 133.076 C8H9N2+ 1 133.076 -0.02 + 134.0591 C6H6N4+ 1 134.0587 2.87 + 135.0665 C6H7N4+ 1 135.0665 -0.41 + 145.0755 C9H9N2+ 1 145.076 -3.69 + 146.0709 C8H8N3+ 1 146.0713 -2.27 + 147.0665 C7H7N4+ 1 147.0665 -0.14 + 159.0661 C8H7N4+ 1 159.0665 -2.95 + 160.0871 C9H10N3+ 1 160.0869 1.07 + 162.1026 C9H12N3+ 1 162.1026 0.05 + 171.0663 C9H7N4+ 1 171.0665 -1.32 + 171.0918 C11H11N2+ 1 171.0917 0.97 + 173.0821 C9H9N4+ 1 173.0822 -0.3 + 184.0868 C11H10N3+ 1 184.0869 -0.74 + 185.0818 C10H9N4+ 1 185.0822 -2.19 + 187.0981 C10H11N4+ 1 187.0978 1.37 + 199.0978 C11H11N4+ 1 199.0978 0 + 201.1135 C11H13N4+ 1 201.1135 -0.05 + 217.1088 C11H13N4O+ 1 217.1084 1.94 + 219.1243 C11H15N4O+ 1 219.124 1.18 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 55.0542 225822.2 17 + 65.0386 177892.6 14 + 67.0418 133734.8 10 + 70.0651 220828 17 + 78.0338 55083 4 + 80.0495 200329.5 15 + 82.0651 3918271 309 + 92.0496 486984.8 38 + 94.0651 125311.2 9 + 100.0756 186104.9 14 + 119.0602 441579 34 + 120.0555 511348.9 40 + 121.0762 154917.9 12 + 133.0634 329702.1 26 + 133.076 1328556.2 104 + 134.0591 488681 38 + 135.0665 159860.2 12 + 145.0755 84805.3 6 + 146.0709 344751.5 27 + 147.0665 12667436 999 + 159.0661 120957.2 9 + 160.0871 3282434 258 + 162.1026 297667.5 23 + 171.0663 231406.4 18 + 171.0918 207766.3 16 + 173.0821 3851851.5 303 + 184.0868 176340.9 13 + 185.0818 79703.5 6 + 187.0981 199445.1 15 + 199.0978 1856488.6 146 + 201.1135 1533452.5 120 + 217.1088 119579.6 9 + 219.1243 853227.6 67 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013806.txt b/Eawag/MSBNK-Eawag-EQ10013806.txt new file mode 100644 index 00000000000..5e7a0bd23c8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013806.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Eawag-EQ10013806 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.302 min +MS$FOCUSED_ION: BASE_PEAK 224.1343 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-2900000000-a5c57c5ad44de62afda3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.94 + 65.0385 C5H5+ 1 65.0386 -1.67 + 67.0416 C4H5N+ 1 67.0417 -0.09 + 67.0541 C5H7+ 1 67.0542 -1.96 + 68.0493 C4H6N+ 1 68.0495 -2.72 + 70.0651 C4H8N+ 1 70.0651 -0.9 + 78.0338 C5H4N+ 1 78.0338 -0.61 + 80.0494 C5H6N+ 1 80.0495 -0.7 + 82.0651 C5H8N+ 1 82.0651 -0.04 + 92.0494 C6H6N+ 1 92.0495 -0.52 + 93.0446 C5H5N2+ 1 93.0447 -1.12 + 93.0573 C6H7N+ 1 93.0573 0.16 + 94.065 C6H8N+ 1 94.0651 -1.11 + 100.0754 C5H10NO+ 1 100.0757 -3.38 + 110.06 C6H8NO+ 1 110.06 -0.38 + 111.0554 C5H7N2O+ 1 111.0553 0.69 + 118.0525 C7H6N2+ 1 118.0525 -0.71 + 119.0479 C6H5N3+ 1 119.0478 1.07 + 119.0603 C7H7N2+ 1 119.0604 -0.5 + 120.0556 C6H6N3+ 1 120.0556 -0.46 + 132.0554 C7H6N3+ 1 132.0556 -1.51 + 133.0635 C7H7N3+ 1 133.0634 0.57 + 133.0761 C8H9N2+ 1 133.076 0.32 + 134.0588 C6H6N4+ 1 134.0587 0.48 + 135.0666 C6H7N4+ 1 135.0665 0.26 + 145.0511 C7H5N4+ 1 145.0509 1.29 + 145.0756 C9H9N2+ 1 145.076 -3.16 + 146.0712 C8H8N3+ 1 146.0713 -0.5 + 147.0665 C7H7N4+ 1 147.0665 0.06 + 156.0551 C9H6N3+ 1 156.0556 -3.16 + 158.0721 C11H10O+ 1 158.0726 -3.38 + 159.0666 C8H7N4+ 1 159.0665 0.79 + 160.0871 C9H10N3+ 1 160.0869 1.17 + 161.082 C8H9N4+ 1 161.0822 -0.99 + 162.1026 C9H12N3+ 1 162.1026 0.33 + 173.0822 C9H9N4+ 1 173.0822 -0.04 + 185.0828 C10H9N4+ 2 185.0822 3.33 + 187.0984 C10H11N4+ 2 187.0978 2.83 + 199.0983 C11H11N4+ 2 199.0978 2.45 + 201.1132 C11H13N4+ 1 201.1135 -1.34 + 219.1242 C11H15N4O+ 1 219.124 0.83 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 55.0542 360150.5 29 + 65.0385 641202.6 53 + 67.0416 215319 17 + 67.0541 124826.1 10 + 68.0493 63472.4 5 + 70.0651 232132 19 + 78.0338 246368 20 + 80.0494 272904.8 22 + 82.0651 2884687 239 + 92.0494 1223054.2 101 + 93.0446 247672.1 20 + 93.0573 183699.2 15 + 94.065 204121.7 16 + 100.0754 73076 6 + 110.06 220920.8 18 + 111.0554 115480.9 9 + 118.0525 86684.7 7 + 119.0479 384344.7 31 + 119.0603 583278.4 48 + 120.0556 1478332.2 122 + 132.0554 121186.6 10 + 133.0635 362863.8 30 + 133.0761 1427703.6 118 + 134.0588 1037104.1 85 + 135.0666 257552.4 21 + 145.0511 228476.3 18 + 145.0756 84618.3 7 + 146.0712 759810.8 62 + 147.0665 12048827 999 + 156.0551 122633 10 + 158.0721 107262.2 8 + 159.0666 171473.6 14 + 160.0871 1655171.2 137 + 161.082 262477.6 21 + 162.1026 72528 6 + 173.0822 3355648 278 + 185.0828 157049.3 13 + 187.0984 178619.1 14 + 199.0983 615549.6 51 + 201.1132 391946.1 32 + 219.1242 216680.3 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013807.txt b/Eawag/MSBNK-Eawag-EQ10013807.txt new file mode 100644 index 00000000000..828c74afc7d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013807.txt @@ -0,0 +1,148 @@ +ACCESSION: MSBNK-Eawag-EQ10013807 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.302 min +MS$FOCUSED_ION: BASE_PEAK 224.1343 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kb-5900000000-fb0d2e076edc538e9844 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.88 + 53.0386 C4H5+ 1 53.0386 0.4 + 55.0542 C4H7+ 1 55.0542 0.1 + 56.0494 C3H6N+ 1 56.0495 -0.54 + 64.0182 C4H2N+ 1 64.0182 0.42 + 65.0386 C5H5+ 1 65.0386 -0.15 + 66.0339 C4H4N+ 1 66.0338 1.11 + 67.0417 C4H5N+ 1 67.0417 1.27 + 67.0542 C5H7+ 1 67.0542 0.21 + 68.0495 C4H6N+ 1 68.0495 -0.26 + 70.0652 C4H8N+ 1 70.0651 1.17 + 77.0385 C6H5+ 1 77.0386 -1 + 78.0338 C5H4N+ 1 78.0338 0.17 + 79.0417 C5H5N+ 1 79.0417 0.7 + 80.0495 C5H6N+ 1 80.0495 0.73 + 82.0651 C5H8N+ 1 82.0651 -0.23 + 92.0371 C5H4N2+ 1 92.0369 2.08 + 92.0494 C6H6N+ 1 92.0495 -0.93 + 93.0448 C5H5N2+ 1 93.0447 0.52 + 93.0571 C6H7N+ 1 93.0573 -1.97 + 94.0652 C6H8N+ 1 94.0651 0.99 + 96.0443 C5H6NO+ 1 96.0444 -0.73 + 103.0291 C6H3N2+ 1 103.0291 0.62 + 104.0496 C7H6N+ 1 104.0495 1.41 + 105.0447 C6H5N2+ 1 105.0447 -0.45 + 107.0478 C5H5N3+ 1 107.0478 0.18 + 110.0602 C6H8NO+ 1 110.06 1.84 + 111.0554 C5H7N2O+ 1 111.0553 1.38 + 118.0402 C6H4N3+ 1 118.04 2.1 + 118.0527 C7H6N2+ 1 118.0525 1.68 + 119.0478 C6H5N3+ 1 119.0478 0.04 + 119.0602 C7H7N2+ 1 119.0604 -1.52 + 120.0556 C6H6N3+ 1 120.0556 0.18 + 121.0401 C6H5N2O+ 1 121.0396 4.02 + 131.0601 C8H7N2+ 1 131.0604 -2.25 + 132.0555 C7H6N3+ 1 132.0556 -0.82 + 133.0633 C7H7N3+ 1 133.0634 -1.03 + 133.0761 C8H9N2+ 1 133.076 0.21 + 134.0588 C6H6N4+ 1 134.0587 0.48 + 134.0712 C7H8N3+ 1 134.0713 -0.9 + 135.0666 C6H7N4+ 1 135.0665 0.6 + 136.0506 C6H6N3O+ 1 136.0505 0.31 + 144.056 C8H6N3+ 1 144.0556 2.86 + 145.051 C7H5N4+ 1 145.0509 0.56 + 146.0712 C8H8N3+ 1 146.0713 -0.6 + 147.0665 C7H7N4+ 1 147.0665 -0.04 + 156.0556 C9H6N3+ 1 156.0556 0.16 + 159.0665 C8H7N4+ 1 159.0665 0.12 + 160.087 C9H10N3+ 1 160.0869 0.4 + 161.0824 C8H9N4+ 1 161.0822 1.67 + 171.0662 C9H7N4+ 1 171.0665 -1.94 + 173.0822 C9H9N4+ 1 173.0822 0.05 + 185.0824 C10H9N4+ 1 185.0822 1.43 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 51.023 132796 22 + 53.0386 125266.6 21 + 55.0542 577906.8 97 + 56.0494 92266.7 15 + 64.0182 91439.5 15 + 65.0386 2370888.8 401 + 66.0339 264422.2 44 + 67.0417 429272.4 72 + 67.0542 154180.1 26 + 68.0495 146871.8 24 + 70.0652 209921.1 35 + 77.0385 65639.8 11 + 78.0338 1525640.8 258 + 79.0417 120462.6 20 + 80.0495 352920.5 59 + 82.0651 1426420.1 241 + 92.0371 627116.1 106 + 92.0494 1422426.6 240 + 93.0448 1471606.2 249 + 93.0571 190918.2 32 + 94.0652 156351.2 26 + 96.0443 241433.1 40 + 103.0291 90689.4 15 + 104.0496 106480.8 18 + 105.0447 239840.1 40 + 107.0478 161635.6 27 + 110.0602 214499.8 36 + 111.0554 383551.3 64 + 118.0402 369093.6 62 + 118.0527 267437.4 45 + 119.0478 1259539.5 213 + 119.0602 351681.1 59 + 120.0556 3282179.2 555 + 121.0401 182140.3 30 + 131.0601 96071.2 16 + 132.0555 167895.1 28 + 133.0633 284822.5 48 + 133.0761 400107.9 67 + 134.0588 1335306.6 225 + 134.0712 177331.8 30 + 135.0666 226210.6 38 + 136.0506 217831 36 + 144.056 60757.9 10 + 145.051 296360.1 50 + 146.0712 951867.7 161 + 147.0665 5903271 999 + 156.0556 125669.2 21 + 159.0665 215702.8 36 + 160.087 258178.3 43 + 161.0824 290274.8 49 + 171.0662 289747.2 49 + 173.0822 904071.8 152 + 185.0824 150492 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013808.txt b/Eawag/MSBNK-Eawag-EQ10013808.txt new file mode 100644 index 00000000000..a10a8e74b4c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013808.txt @@ -0,0 +1,140 @@ +ACCESSION: MSBNK-Eawag-EQ10013808 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.302 min +MS$FOCUSED_ION: BASE_PEAK 224.1343 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9600000000-b6125bf3e8ab60a4b06a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.5 + 52.0182 C3H2N+ 1 52.0182 1.42 + 53.0387 C4H5+ 1 53.0386 1.55 + 54.0339 C3H4N+ 1 54.0338 1.71 + 55.0542 C4H7+ 1 55.0542 -0.11 + 56.0496 C3H6N+ 1 56.0495 1.64 + 64.0182 C4H2N+ 1 64.0182 1.02 + 65.0386 C5H5+ 1 65.0386 0.44 + 66.0338 C4H4N+ 1 66.0338 0.07 + 67.0416 C4H5N+ 1 67.0417 -0.89 + 68.0496 C4H6N+ 1 68.0495 1.87 + 70.0652 C4H8N+ 1 70.0651 1.17 + 76.0184 C5H2N+ 1 76.0182 2.98 + 77.0385 C6H5+ 1 77.0386 -1.5 + 78.0339 C5H4N+ 1 78.0338 0.37 + 79.0419 C5H5N+ 1 79.0417 2.82 + 80.0369 C4H4N2+ 1 80.0369 -0.47 + 80.0494 C5H6N+ 1 80.0495 -1.08 + 81.0447 C4H5N2+ 1 81.0447 0.14 + 82.0288 C4H4NO+ 1 82.0287 0.99 + 82.0651 C5H8N+ 1 82.0651 -0.5 + 91.0291 C5H3N2+ 1 91.0291 0.15 + 92.037 C5H4N2+ 1 92.0369 0.84 + 92.0491 C6H6N+ 1 92.0495 -4.08 + 93.0448 C5H5N2+ 1 93.0447 0.69 + 103.029 C6H3N2+ 1 103.0291 -0.86 + 105.0448 C6H5N2+ 1 105.0447 0.78 + 107.0479 C5H5N3+ 1 107.0478 0.82 + 111.0552 C5H7N2O+ 1 111.0553 -1.09 + 117.045 C7H5N2+ 1 117.0447 2.73 + 118.04 C6H4N3+ 1 118.04 0.09 + 119.0479 C6H5N3+ 1 119.0478 0.68 + 119.0601 C7H7N2+ 1 119.0604 -1.91 + 120.0556 C6H6N3+ 1 120.0556 0.05 + 121.0396 C6H5N2O+ 1 121.0396 -0.52 + 131.0608 C8H7N2+ 1 131.0604 2.98 + 132.0559 C7H6N3+ 1 132.0556 1.95 + 133.0631 C7H7N3+ 1 133.0634 -2.98 + 134.0588 C6H6N4+ 1 134.0587 1.05 + 134.0708 C7H8N3+ 1 134.0713 -3.63 + 135.0666 C6H7N4+ 1 135.0665 0.38 + 136.0508 C6H6N3O+ 1 136.0505 1.77 + 144.0552 C8H6N3+ 1 144.0556 -2.65 + 145.0512 C7H5N4+ 1 145.0509 2.45 + 146.0715 C8H8N3+ 1 146.0713 1.8 + 147.0666 C7H7N4+ 1 147.0665 0.58 + 159.0661 C8H7N4+ 1 159.0665 -2.66 + 171.0661 C9H7N4+ 1 171.0665 -2.21 + 173.0826 C9H9N4+ 1 173.0822 2.69 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 51.023 488136 161 + 52.0182 182166.1 60 + 53.0387 234518.9 77 + 54.0339 155457.4 51 + 55.0542 298647.5 98 + 56.0496 113175.1 37 + 64.0182 343336.8 113 + 65.0386 3023227 999 + 66.0338 714502.3 236 + 67.0416 417430.6 137 + 68.0496 162025 53 + 70.0652 123604.5 40 + 76.0184 138276.6 45 + 77.0385 105697.9 34 + 78.0339 1833633.8 605 + 79.0419 142597.8 47 + 80.0369 201135.6 66 + 80.0494 263773.9 87 + 81.0447 185270.5 61 + 82.0288 205946.2 68 + 82.0651 389632.6 128 + 91.0291 174500 57 + 92.037 1613466.6 533 + 92.0491 570629.2 188 + 93.0448 1842388.1 608 + 103.029 318441.2 105 + 105.0448 365385.1 120 + 107.0479 285153.3 94 + 111.0552 259177.7 85 + 117.045 76851.3 25 + 118.04 585094.3 193 + 119.0479 1380201.9 456 + 119.0601 183665.5 60 + 120.0556 2308563.8 762 + 121.0396 394858.2 130 + 131.0608 55584.6 18 + 132.0559 143123.8 47 + 133.0631 153561.9 50 + 134.0588 789975.2 261 + 134.0708 75093.9 24 + 135.0666 183318.4 60 + 136.0508 184672.2 61 + 144.0552 61564 20 + 145.0512 133856.3 44 + 146.0715 489577.5 161 + 147.0666 1923415.4 635 + 159.0661 101239.2 33 + 171.0661 106428.7 35 + 173.0826 73815.3 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013809.txt b/Eawag/MSBNK-Eawag-EQ10013809.txt new file mode 100644 index 00000000000..82cb3e00ed3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013809.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Eawag-EQ10013809 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-478 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.302 min +MS$FOCUSED_ION: BASE_PEAK 224.1343 +MS$FOCUSED_ION: PRECURSOR_M/Z 447.2615 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9300000000-4a560ed8c9bfddfde402 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.44 + 51.0229 C4H3+ 1 51.0229 0.43 + 52.0182 C3H2N+ 1 52.0182 -0.05 + 53.0386 C4H5+ 1 53.0386 1.26 + 54.0339 C3H4N+ 1 54.0338 1.43 + 55.0542 C4H7+ 1 55.0542 -0.32 + 56.0496 C3H6N+ 1 56.0495 1.91 + 63.023 C5H3+ 1 63.0229 1.53 + 64.0181 C4H2N+ 1 64.0182 -0.77 + 65.0386 C5H5+ 1 65.0386 -0.38 + 66.0338 C4H4N+ 1 66.0338 -0.73 + 67.0416 C4H5N+ 1 67.0417 -1.46 + 68.0494 C4H6N+ 1 68.0495 -0.48 + 75.023 C6H3+ 1 75.0229 0.9 + 76.0181 C5H2N+ 1 76.0182 -1.13 + 77.0388 C6H5+ 1 77.0386 3.26 + 78.0338 C5H4N+ 1 78.0338 -0.42 + 79.0418 C5H5N+ 1 79.0417 1.37 + 80.0371 C4H4N2+ 1 80.0369 2.2 + 80.0494 C5H6N+ 1 80.0495 -1.08 + 81.0448 C4H5N2+ 1 81.0447 0.61 + 82.0287 C4H4NO+ 1 82.0287 -0.12 + 82.0653 C5H8N+ 1 82.0651 1.82 + 91.0289 C5H3N2+ 1 91.0291 -2.03 + 92.0369 C5H4N2+ 1 92.0369 0.1 + 92.0494 C6H6N+ 1 92.0495 -1.34 + 93.0448 C5H5N2+ 1 93.0447 0.77 + 96.0444 C5H6NO+ 1 96.0444 -0.02 + 103.0291 C6H3N2+ 1 103.0291 -0.05 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 107.0477 C5H5N3+ 1 107.0478 -0.53 + 111.0554 C5H7N2O+ 1 111.0553 0.63 + 117.0448 C7H5N2+ 1 117.0447 0.64 + 118.0401 C6H4N3+ 1 118.04 1.45 + 119.0479 C6H5N3+ 1 119.0478 0.94 + 120.0556 C6H6N3+ 1 120.0556 -0.2 + 121.0399 C6H5N2O+ 1 121.0396 2.07 + 134.0587 C6H6N4+ 1 134.0587 0.26 + 136.0504 C6H6N3O+ 1 136.0505 -1.14 + 146.0713 C8H8N3+ 1 146.0713 -0.08 + 147.0662 C7H7N4+ 1 147.0665 -2.43 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 50.0152 220184 106 + 51.0229 555254.2 267 + 52.0182 252439.7 121 + 53.0386 192547.4 92 + 54.0339 113989 54 + 55.0542 138665.9 66 + 56.0496 185606.5 89 + 63.023 119585.9 57 + 64.0181 682554.5 329 + 65.0386 1811303.4 873 + 66.0338 815196.1 393 + 67.0416 508613.6 245 + 68.0494 134512.4 64 + 75.023 76611.3 36 + 76.0181 360921.6 174 + 77.0388 54685.2 26 + 78.0338 1305399.1 629 + 79.0418 188216.5 90 + 80.0371 187138.1 90 + 80.0494 129067.7 62 + 81.0448 273186 131 + 82.0287 198059.7 95 + 82.0653 129193.7 62 + 91.0289 151777.7 73 + 92.0369 2071480.8 999 + 92.0494 189694.5 91 + 93.0448 1276973.2 615 + 96.0444 262935.3 126 + 103.0291 381072.1 183 + 105.0448 231931.5 111 + 107.0477 174264.5 84 + 111.0554 179185.6 86 + 117.0448 65505.6 31 + 118.0401 313707.1 151 + 119.0479 824781.5 397 + 120.0556 939149.1 452 + 121.0399 275533 132 + 134.0587 235208.6 113 + 136.0504 76682.2 36 + 146.0713 157211.9 75 + 147.0662 365141.3 176 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013851.txt b/Eawag/MSBNK-Eawag-EQ10013851.txt new file mode 100644 index 00000000000..a600b2c71e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013851.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10013851 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.334 min +MS$FOCUSED_ION: BASE_PEAK 445.2469 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.247 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-400f9e64318c4fbe4032 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 445.2472 C24H29N8O- 1 445.247 0.39 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 445.2472 24490922 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013852.txt b/Eawag/MSBNK-Eawag-EQ10013852.txt new file mode 100644 index 00000000000..733b2a45470 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013852.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10013852 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.334 min +MS$FOCUSED_ION: BASE_PEAK 445.2469 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.247 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000900000-a30a00078a786b5f8b8e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.0645 C8H7N3- 1 145.0645 -0.63 + 199.0987 C11H11N4- 1 199.0989 -0.9 + 245.1406 C13H17N4O- 2 245.1408 -0.69 + 445.2471 C24H29N8O- 1 445.247 0.32 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 145.0645 40700.6 1 + 199.0987 330765.2 15 + 245.1406 167290 7 + 445.2471 21774018 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013853.txt b/Eawag/MSBNK-Eawag-EQ10013853.txt new file mode 100644 index 00000000000..1f7dd0ae725 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013853.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10013853 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.334 min +MS$FOCUSED_ION: BASE_PEAK 445.2469 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.247 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0630900000-e21c67f4d078c3550404 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0454 C4H6NO- 1 84.0455 -0.85 + 132.0442 C6H4N4- 1 132.0441 0.1 + 133.0521 C6H5N4- 1 133.052 0.68 + 145.0518 C7H5N4- 1 145.052 -1.13 + 145.0647 C8H7N3- 1 145.0645 0.85 + 158.0727 C9H8N3- 1 158.0724 2.29 + 159.0677 C8H7N4- 1 159.0676 0.31 + 160.0753 C8H8N4- 1 160.0754 -0.63 + 171.0677 C9H7N4- 1 171.0676 0.63 + 199.099 C11H11N4- 1 199.0989 0.48 + 215.094 C11H11N4O- 1 215.0938 0.81 + 217.1094 C11H13N4O- 1 217.1095 -0.51 + 243.1251 C13H15N4O- 1 243.1251 -0.02 + 245.1409 C13H17N4O- 1 245.1408 0.37 + 286.1673 C15H20N5O- 2 286.1673 -0.13 + 298.1667 C16H20N5O- 2 298.1673 -2.12 + 445.2473 C24H29N8O- 1 445.247 0.73 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 84.0454 75571.7 8 + 132.0442 252331.2 29 + 133.0521 500572.2 59 + 145.0518 543984.4 64 + 145.0647 1131935.4 134 + 158.0727 377906.8 44 + 159.0677 48953.6 5 + 160.0753 95177.1 11 + 171.0677 45760.5 5 + 199.099 3431119.2 406 + 215.094 466043.1 55 + 217.1094 256045.9 30 + 243.1251 188499.7 22 + 245.1409 1761513.4 208 + 286.1673 386876 45 + 298.1667 107769 12 + 445.2473 8432284 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013854.txt b/Eawag/MSBNK-Eawag-EQ10013854.txt new file mode 100644 index 00000000000..258e2478fd8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013854.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10013854 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.334 min +MS$FOCUSED_ION: BASE_PEAK 445.2469 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.247 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0910000000-4e6ac835b9b2eab4fda1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0349 C4H5O- 1 69.0346 4.12 + 84.0455 C4H6NO- 1 84.0455 0.42 + 118.0416 C6H4N3- 1 118.0411 4.81 + 132.0441 C6H4N4- 1 132.0441 -0.24 + 133.052 C6H5N4- 1 133.052 0.11 + 144.057 C8H6N3- 1 144.0567 1.78 + 145.0522 C7H5N4- 1 145.052 1.5 + 145.0651 C8H7N3- 1 145.0645 3.79 + 158.0599 C8H6N4- 1 158.0598 0.96 + 158.0728 C9H8N3- 1 158.0724 2.58 + 159.0674 C8H7N4- 1 159.0676 -1.61 + 160.0749 C8H8N4- 1 160.0754 -3.68 + 171.068 C9H7N4- 1 171.0676 2.14 + 183.0681 C10H7N4- 2 183.0676 2.51 + 199.099 C11H11N4- 1 199.0989 0.32 + 201.1147 C11H13N4- 1 201.1146 0.58 + 215.0942 C11H11N4O- 1 215.0938 1.52 + 217.1093 C11H13N4O- 1 217.1095 -0.86 + 243.1252 C13H15N4O- 1 243.1251 0.36 + 245.1408 C13H17N4O- 1 245.1408 0.24 + 286.1679 C15H20N5O- 1 286.1673 1.9 + 298.1679 C16H20N5O- 1 298.1673 1.98 + 445.2476 C24H29N8O- 1 445.247 1.49 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 69.0349 42705.3 19 + 84.0455 169308 76 + 118.0416 44617.3 20 + 132.0441 908061.5 407 + 133.052 1108989.4 497 + 144.057 53699.7 24 + 145.0522 1959523.5 879 + 145.0651 1098276.2 493 + 158.0599 64200.6 28 + 158.0728 776660.7 348 + 159.0674 170557.5 76 + 160.0749 107049.1 48 + 171.068 128364.4 57 + 183.0681 62479.7 28 + 199.099 2225226.8 999 + 201.1147 55010.4 24 + 215.0942 203906 91 + 217.1093 292897.7 131 + 243.1252 358175.9 160 + 245.1408 662045.1 297 + 286.1679 244045.7 109 + 298.1679 32916.7 14 + 445.2476 279602.5 125 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013855.txt b/Eawag/MSBNK-Eawag-EQ10013855.txt new file mode 100644 index 00000000000..2b412e6ab3e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013855.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10013855 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.334 min +MS$FOCUSED_ION: BASE_PEAK 445.2469 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.247 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000t-0900000000-95ff1bb7ea94966a1b19 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0347 C4H5O- 1 69.0346 1.14 + 82.03 C4H4NO- 1 82.0298 1.92 + 84.0454 C4H6NO- 1 84.0455 -1.22 + 118.0412 C6H4N3- 1 118.0411 0.8 + 132.0442 C6H4N4- 1 132.0441 0.45 + 133.052 C6H5N4- 1 133.052 0.34 + 143.0366 C7H3N4- 1 143.0363 1.8 + 145.052 C7H5N4- 1 145.052 -0.08 + 145.0648 C8H7N3- 1 145.0645 1.48 + 158.0725 C9H8N3- 1 158.0724 0.75 + 159.0669 C8H7N4- 1 159.0676 -4.78 + 160.0749 C8H8N4- 1 160.0754 -3.2 + 169.0527 C11H7NO- 2 169.0533 -3.56 + 171.0675 C9H7N4- 1 171.0676 -0.89 + 183.0677 C10H7N4- 1 183.0676 0.35 + 197.0836 C11H9N4- 1 197.0833 1.61 + 199.0989 C11H11N4- 1 199.0989 -0.14 + 217.1094 C11H13N4O- 1 217.1095 -0.23 + 243.1248 C13H15N4O- 2 243.1251 -1.53 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 69.0347 50512.8 18 + 82.03 52880.7 19 + 84.0454 130682.3 47 + 118.0412 178928.1 65 + 132.0442 1171598.1 430 + 133.052 1052167.4 386 + 143.0366 151062.9 55 + 145.052 2720433.2 999 + 145.0648 306879.6 112 + 158.0725 677391 248 + 159.0669 184872.3 67 + 160.0749 30842.4 11 + 169.0527 50699.9 18 + 171.0675 161560.6 59 + 183.0677 51803.7 19 + 197.0836 59677.8 21 + 199.0989 997970.6 366 + 217.1094 115100.3 42 + 243.1248 162681.5 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013856.txt b/Eawag/MSBNK-Eawag-EQ10013856.txt new file mode 100644 index 00000000000..175f40d514e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013856.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10013856 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.334 min +MS$FOCUSED_ION: BASE_PEAK 445.2469 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.247 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000t-0900000000-78f5cd3d0177af2baa08 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0347 C4H5O- 1 69.0346 0.92 + 82.0298 C4H4NO- 1 82.0298 -0.78 + 84.0455 C4H6NO- 1 84.0455 0.33 + 105.033 C5H3N3- 1 105.0332 -2.13 + 106.0412 C5H4N3- 1 106.0411 1.27 + 118.041 C6H4N3- 1 118.0411 -0.75 + 132.0442 C6H4N4- 1 132.0441 0.56 + 133.052 C6H5N4- 1 133.052 0.34 + 143.0364 C7H3N4- 1 143.0363 0.52 + 144.0569 C8H6N3- 1 144.0567 1.36 + 145.0519 C7H5N4- 1 145.052 -0.29 + 158.0724 C9H8N3- 1 158.0724 0.46 + 159.0673 C8H7N4- 1 159.0676 -1.71 + 169.0522 C9H5N4- 1 169.052 1.41 + 171.0675 C9H7N4- 1 171.0676 -0.8 + 183.068 C10H7N4- 2 183.0676 2.35 + 197.0833 C11H9N4- 1 197.0833 0.38 + 199.099 C11H11N4- 1 199.0989 0.25 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 69.0347 100412.6 35 + 82.0298 53146.7 18 + 84.0455 81374.4 28 + 105.033 32431.2 11 + 106.0412 61525.8 21 + 118.041 443053.2 156 + 132.0442 1269018.9 449 + 133.052 915541.4 323 + 143.0364 465601.3 164 + 144.0569 59544.2 21 + 145.0519 2823431.8 999 + 158.0724 476783.9 168 + 159.0673 173968.5 61 + 169.0522 59628 21 + 171.0675 136685.1 48 + 183.068 83239.5 29 + 197.0833 55375.2 19 + 199.099 489455.2 173 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013857.txt b/Eawag/MSBNK-Eawag-EQ10013857.txt new file mode 100644 index 00000000000..284dbfe7441 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013857.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10013857 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.334 min +MS$FOCUSED_ION: BASE_PEAK 445.2469 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.247 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00l5-0900000000-643b477a07e5adf6007c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0345 C4H5O- 1 69.0346 -0.85 + 91.0301 C5H3N2- 1 91.0302 -0.29 + 105.0334 C5H3N3- 1 105.0332 1.5 + 118.0411 C6H4N3- 1 118.0411 0.09 + 131.0493 C7H5N3- 1 131.0489 3.1 + 132.0442 C6H4N4- 1 132.0441 0.22 + 133.052 C6H5N4- 1 133.052 0.11 + 142.0409 C8H4N3- 1 142.0411 -1.13 + 143.0363 C7H3N4- 1 143.0363 -0.44 + 144.057 C8H6N3- 1 144.0567 2.1 + 145.0519 C7H5N4- 1 145.052 -0.29 + 158.0726 C9H8N3- 1 158.0724 1.13 + 159.0682 C8H7N4- 2 159.0676 3.47 + 169.0526 C9H5N4- 2 169.052 3.84 + 171.0678 C9H7N4- 1 171.0676 0.89 + 183.067 C10H7N4- 1 183.0676 -3.49 + 199.0994 C11H11N4- 2 199.0989 2.24 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 69.0345 59245.3 41 + 91.0301 115985 81 + 105.0334 102220 71 + 118.0411 1113338.9 780 + 131.0493 61309.4 42 + 132.0442 733747.1 514 + 133.052 406062.8 284 + 142.0409 36115.5 25 + 143.0363 1166702.4 817 + 144.057 62262.3 43 + 145.0519 1425098.5 999 + 158.0726 143808.7 100 + 159.0682 65819 46 + 169.0526 43026.3 30 + 171.0678 37296.9 26 + 183.067 108675.9 76 + 199.0994 36786.7 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013858.txt b/Eawag/MSBNK-Eawag-EQ10013858.txt new file mode 100644 index 00000000000..ed78b3ac6bb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013858.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10013858 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.334 min +MS$FOCUSED_ION: BASE_PEAK 445.2469 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.247 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-1900000000-77fff2d99de01988cd0b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 2.36 + 64.0194 C4H2N- 1 64.0193 2.06 + 65.0147 C3HN2- 1 65.0145 2.94 + 67.0301 C3H3N2- 1 67.0302 -0.81 + 69.0348 C4H5O- 1 69.0346 2.8 + 91.0303 C5H3N2- 1 91.0302 1.3 + 105.0335 C5H3N3- 1 105.0332 2.15 + 106.0412 C5H4N3- 1 106.0411 0.98 + 116.0257 C6H2N3- 1 116.0254 2.19 + 118.0411 C6H4N3- 1 118.0411 0.28 + 132.0443 C6H4N4- 1 132.0441 0.91 + 133.0519 C6H5N4- 1 133.052 -0.47 + 142.0417 C8H4N3- 2 142.0411 4.67 + 143.0363 C7H3N4- 1 143.0363 0.09 + 144.0567 C8H6N3- 1 144.0567 0.09 + 145.0518 C7H5N4- 1 145.052 -1.13 + 158.0726 C9H8N3- 1 158.0724 1.13 + 183.0672 C10H7N4- 1 183.0676 -2.32 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 50.0037 55998.2 49 + 64.0194 50704.9 44 + 65.0147 67446.4 59 + 67.0301 41166.9 36 + 69.0348 27184.4 23 + 91.0303 224415.6 197 + 105.0335 79738.6 70 + 106.0412 50338.6 44 + 116.0257 131932.5 115 + 118.0411 1136821.4 999 + 132.0443 222670.3 195 + 133.0519 114884.6 100 + 142.0417 60668.7 53 + 143.0363 1125425.5 988 + 144.0567 57976.4 50 + 145.0518 377998.2 332 + 158.0726 41999.8 36 + 183.0672 34794.9 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013859.txt b/Eawag/MSBNK-Eawag-EQ10013859.txt new file mode 100644 index 00000000000..a96557c96d4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013859.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10013859 +RECORD_TITLE: BI-5232; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100138 +CH$NAME: BI-5232 +CH$NAME: 5-[2-[(3R)-3-[1-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-4-yl]oxypyrrolidin-1-yl]ethyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30N8O +CH$EXACT_MASS: 446.25425758 +CH$SMILES: CC1=NC=C2C(CCN3CC[C@H](C3)OC3CCN(CC3)C3=NC4=NC=CC=C4N3)=CNC2=N1 +CH$IUPAC: InChI=1S/C24H30N8O/c1-16-26-14-20-17(13-27-22(20)28-16)4-9-31-10-5-19(15-31)33-18-6-11-32(12-7-18)24-29-21-3-2-8-25-23(21)30-24/h2-3,8,13-14,18-19H,4-7,9-12,15H2,1H3,(H,25,29,30)(H,26,27,28)/t19-/m1/s1 +CH$LINK: PUBCHEM CID:172871751 +CH$LINK: INCHIKEY MQPRPYOQJTXICA-LJQANCHMSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.334 min +MS$FOCUSED_ION: BASE_PEAK 445.2469 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.247 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-3900000000-375d24d2080be66d1193 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.39 + 64.0192 C4H2N- 1 64.0193 -1.87 + 65.0145 C3HN2- 1 65.0145 -1.05 + 91.0302 C5H3N2- 1 91.0302 0.04 + 116.0252 C6H2N3- 1 116.0254 -2.28 + 118.0411 C6H4N3- 1 118.0411 0.35 + 132.0443 C6H4N4- 1 132.0441 0.91 + 142.0413 C8H4N3- 1 142.0411 1.34 + 143.0363 C7H3N4- 1 143.0363 -0.34 + 145.0517 C7H5N4- 1 145.052 -1.66 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 50.0036 47785.9 85 + 64.0192 116543.5 207 + 65.0145 120690.4 214 + 91.0302 214950.2 382 + 116.0252 147929.6 263 + 118.0411 435991.6 776 + 132.0443 66249.6 117 + 142.0413 32021.2 57 + 143.0363 560928.8 999 + 145.0517 30168.5 53 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013901.txt b/Eawag/MSBNK-Eawag-EQ10013901.txt new file mode 100644 index 00000000000..1a097cc1291 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013901.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10013901 +RECORD_TITLE: BI-3234; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100139 +CH$NAME: BI-3234 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(14-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30N6O +CH$EXACT_MASS: 382.24810958 +CH$SMILES: CC1CNCCC2=C(N3CC(C3)C(=O)N3CCC(C)(C)C3)N3N=CC=C3N=C12 +CH$IUPAC: InChI=1S/C21H30N6O/c1-14-10-22-7-4-16-18(14)24-17-5-8-23-27(17)19(16)26-11-15(12-26)20(28)25-9-6-21(2,3)13-25/h5,8,14-15,22H,4,6-7,9-13H2,1-3H3 +CH$LINK: PUBCHEM CID:67979387 +CH$LINK: INCHIKEY CVWVPBCCMYALAM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.185 min +MS$FOCUSED_ION: BASE_PEAK 383.2551 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.2554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0009000000-370faed67b0e25eeccce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 383.2553 C21H31N6O+ 1 383.2554 -0.11 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 383.2553 1058376064 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013902.txt b/Eawag/MSBNK-Eawag-EQ10013902.txt new file mode 100644 index 00000000000..de0f052e282 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013902.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10013902 +RECORD_TITLE: BI-3234; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100139 +CH$NAME: BI-3234 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(14-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30N6O +CH$EXACT_MASS: 382.24810958 +CH$SMILES: CC1CNCCC2=C(N3CC(C3)C(=O)N3CCC(C)(C)C3)N3N=CC=C3N=C12 +CH$IUPAC: InChI=1S/C21H30N6O/c1-14-10-22-7-4-16-18(14)24-17-5-8-23-27(17)19(16)26-11-15(12-26)20(28)25-9-6-21(2,3)13-25/h5,8,14-15,22H,4,6-7,9-13H2,1-3H3 +CH$LINK: PUBCHEM CID:67979387 +CH$LINK: INCHIKEY CVWVPBCCMYALAM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.185 min +MS$FOCUSED_ION: BASE_PEAK 383.2551 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.2554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0009000000-c4fe0f92dc80834412b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 112.1119 C7H14N+ 1 112.1121 -1.85 + 154.1222 C9H16NO+ 1 154.1226 -2.71 + 203.1292 C11H15N4+ 1 203.1291 0.36 + 230.14 C12H16N5+ 1 230.14 -0.17 + 284.151 C15H18N5O+ 1 284.1506 1.44 + 340.2139 C19H26N5O+ 1 340.2132 2.13 + 354.2293 C20H28N5O+ 1 354.2288 1.33 + 383.2554 C21H31N6O+ 1 383.2554 0.05 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 112.1119 6041123 5 + 154.1222 10019111 9 + 203.1292 18850762 17 + 230.14 44480876 41 + 284.151 22762526 21 + 340.2139 4896321.5 4 + 354.2293 7287024.5 6 + 383.2554 1067516160 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013903.txt b/Eawag/MSBNK-Eawag-EQ10013903.txt new file mode 100644 index 00000000000..b27150a5666 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013903.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10013903 +RECORD_TITLE: BI-3234; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100139 +CH$NAME: BI-3234 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(14-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30N6O +CH$EXACT_MASS: 382.24810958 +CH$SMILES: CC1CNCCC2=C(N3CC(C3)C(=O)N3CCC(C)(C)C3)N3N=CC=C3N=C12 +CH$IUPAC: InChI=1S/C21H30N6O/c1-14-10-22-7-4-16-18(14)24-17-5-8-23-27(17)19(16)26-11-15(12-26)20(28)25-9-6-21(2,3)13-25/h5,8,14-15,22H,4,6-7,9-13H2,1-3H3 +CH$LINK: PUBCHEM CID:67979387 +CH$LINK: INCHIKEY CVWVPBCCMYALAM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.185 min +MS$FOCUSED_ION: BASE_PEAK 383.2551 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.2554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0349000000-41acca0360f39e0d228d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.4 + 83.0855 C6H11+ 1 83.0855 -0.22 + 100.1123 C6H14N+ 1 100.1121 2.71 + 112.1121 C7H14N+ 1 112.1121 0.26 + 126.0913 C7H12NO+ 1 126.0913 -0.64 + 135.0913 C8H11N2+ 1 135.0917 -2.94 + 154.1225 C9H16NO+ 1 154.1226 -0.63 + 166.1229 C10H16NO+ 1 166.1226 1.6 + 187.0982 C10H11N4+ 2 187.0978 2.18 + 189.1132 C10H13N4+ 1 189.1135 -1.44 + 199.0985 C11H11N4+ 2 199.0978 3.3 + 201.114 C11H13N4+ 2 201.1135 2.46 + 203.1291 C11H15N4+ 1 203.1291 -0.09 + 213.1134 C12H13N4+ 1 213.1135 -0.4 + 215.129 C12H15N4+ 1 215.1291 -0.45 + 230.14 C12H16N5+ 1 230.14 -0.17 + 249.1712 C13H21N4O+ 1 249.171 0.9 + 253.1083 C14H13N4O+ 1 253.1084 -0.21 + 255.1245 C14H15N4O+ 1 255.124 1.97 + 261.1709 C14H21N4O+ 1 261.171 -0.29 + 284.1502 C15H18N5O+ 1 284.1506 -1.46 + 340.2133 C19H26N5O+ 1 340.2132 0.43 + 354.2291 C20H28N5O+ 1 354.2288 0.73 + 383.2555 C21H31N6O+ 1 383.2554 0.28 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 55.0541 1843535 4 + 83.0855 3246894.2 8 + 100.1123 5288482.5 13 + 112.1121 54519860 142 + 126.0913 12510225 32 + 135.0913 4584523.5 11 + 154.1225 71973456 187 + 166.1229 8163878.5 21 + 187.0982 8617014 22 + 189.1132 4254979.5 11 + 199.0985 14124564 36 + 201.114 35631380 92 + 203.1291 53660932 139 + 213.1134 5458849 14 + 215.129 3496076.5 9 + 230.14 81064624 211 + 249.1712 25460828 66 + 253.1083 5367406 13 + 255.1245 10353007 27 + 261.1709 4437173.5 11 + 284.1502 22752800 59 + 340.2133 48695972 127 + 354.2291 95341736 248 + 383.2555 383041472 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013904.txt b/Eawag/MSBNK-Eawag-EQ10013904.txt new file mode 100644 index 00000000000..973ab922f14 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013904.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ10013904 +RECORD_TITLE: BI-3234; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100139 +CH$NAME: BI-3234 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(14-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30N6O +CH$EXACT_MASS: 382.24810958 +CH$SMILES: CC1CNCCC2=C(N3CC(C3)C(=O)N3CCC(C)(C)C3)N3N=CC=C3N=C12 +CH$IUPAC: InChI=1S/C21H30N6O/c1-14-10-22-7-4-16-18(14)24-17-5-8-23-27(17)19(16)26-11-15(12-26)20(28)25-9-6-21(2,3)13-25/h5,8,14-15,22H,4,6-7,9-13H2,1-3H3 +CH$LINK: PUBCHEM CID:67979387 +CH$LINK: INCHIKEY CVWVPBCCMYALAM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.185 min +MS$FOCUSED_ION: BASE_PEAK 383.2551 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.2554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-1953000000-1d6f923302cb3edb0b7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 1.5 + 55.0543 C4H7+ 1 55.0542 0.44 + 69.0335 C4H5O+ 1 69.0335 -0.11 + 70.0649 C4H8N+ 1 70.0651 -3.4 + 83.0856 C6H11+ 1 83.0855 0.52 + 84.0807 C5H10N+ 1 84.0808 -0.96 + 96.0556 C4H6N3+ 1 96.0556 0.27 + 98.0966 C6H12N+ 1 98.0964 1.72 + 100.1122 C6H14N+ 1 100.1121 0.96 + 112.1121 C7H14N+ 1 112.1121 -0.01 + 122.0714 C6H8N3+ 1 122.0713 0.95 + 126.0913 C7H12NO+ 1 126.0913 -0.28 + 135.0918 C8H11N2+ 1 135.0917 0.9 + 147.0914 C9H11N2+ 1 147.0917 -1.74 + 154.1227 C9H16NO+ 1 154.1226 0.07 + 166.1228 C10H16NO+ 1 166.1226 0.77 + 174.1029 C10H12N3+ 1 174.1026 1.63 + 185.0825 C10H9N4+ 1 185.0822 2.01 + 186.0896 C10H10N4+ 1 186.09 -2.25 + 187.0981 C10H11N4+ 1 187.0978 1.45 + 188.1054 C10H12N4+ 1 188.1056 -1.55 + 189.1139 C10H13N4+ 2 189.1135 2.27 + 199.0981 C11H11N4+ 1 199.0978 1.53 + 201.1137 C11H13N4+ 1 201.1135 0.94 + 203.1292 C11H15N4+ 1 203.1291 0.21 + 213.1133 C12H13N4+ 1 213.1135 -0.98 + 227.1285 C13H15N4+ 1 227.1291 -2.84 + 230.1403 C12H16N5+ 2 230.14 1.09 + 241.109 C13H13N4O+ 1 241.1084 2.6 + 249.1712 C13H21N4O+ 1 249.171 0.84 + 253.1082 C14H13N4O+ 1 253.1084 -0.76 + 255.1249 C14H15N4O+ 1 255.124 3.46 + 261.1716 C14H21N4O+ 1 261.171 2.17 + 284.1508 C15H18N5O+ 1 284.1506 0.69 + 340.2135 C19H26N5O+ 1 340.2132 0.97 + 354.229 C20H28N5O+ 1 354.2288 0.47 + 383.2562 C21H31N6O+ 1 383.2554 2.12 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 55.0179 2638680.8 19 + 55.0543 17160764 124 + 69.0335 5462028.5 39 + 70.0649 2031081.2 14 + 83.0856 15643047 113 + 84.0807 4753270.5 34 + 96.0556 2207358.8 16 + 98.0966 8485662 61 + 100.1122 12758993 92 + 112.1121 137598144 999 + 122.0714 6523722 47 + 126.0913 23064932 167 + 135.0918 13923922 101 + 147.0914 4150056 30 + 154.1227 96659384 701 + 166.1228 21056248 152 + 174.1029 5641191.5 40 + 185.0825 1873687.8 13 + 186.0896 5265371.5 38 + 187.0981 16603458 120 + 188.1054 2703679 19 + 189.1139 8040025 58 + 199.0981 21895206 158 + 201.1137 93397920 678 + 203.1292 43653772 316 + 213.1133 7833961.5 56 + 227.1285 3997424.2 29 + 230.1403 27612476 200 + 241.109 9559042 69 + 249.1712 20331790 147 + 253.1082 3604371.5 26 + 255.1249 10050628 72 + 261.1716 2232688 16 + 284.1508 3629472.8 26 + 340.2135 55223040 400 + 354.229 58027264 421 + 383.2562 28979344 210 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013905.txt b/Eawag/MSBNK-Eawag-EQ10013905.txt new file mode 100644 index 00000000000..b0076b9e6c7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013905.txt @@ -0,0 +1,132 @@ +ACCESSION: MSBNK-Eawag-EQ10013905 +RECORD_TITLE: BI-3234; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100139 +CH$NAME: BI-3234 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(14-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30N6O +CH$EXACT_MASS: 382.24810958 +CH$SMILES: CC1CNCCC2=C(N3CC(C3)C(=O)N3CCC(C)(C)C3)N3N=CC=C3N=C12 +CH$IUPAC: InChI=1S/C21H30N6O/c1-14-10-22-7-4-16-18(14)24-17-5-8-23-27(17)19(16)26-11-15(12-26)20(28)25-9-6-21(2,3)13-25/h5,8,14-15,22H,4,6-7,9-13H2,1-3H3 +CH$LINK: PUBCHEM CID:67979387 +CH$LINK: INCHIKEY CVWVPBCCMYALAM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.185 min +MS$FOCUSED_ION: BASE_PEAK 383.2551 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.2554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0w29-3920000000-b9e8448c2cd9ac26b9cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.6 + 55.0542 C4H7+ 1 55.0542 -0.66 + 56.0495 C3H6N+ 1 56.0495 -0.06 + 69.0335 C4H5O+ 1 69.0335 0.22 + 69.07 C5H9+ 1 69.0699 1.75 + 70.0651 C4H8N+ 1 70.0651 -0.57 + 80.0494 C5H6N+ 1 80.0495 -1.56 + 83.0855 C6H11+ 1 83.0855 -0.49 + 84.0809 C5H10N+ 1 84.0808 1.4 + 96.0557 C4H6N3+ 1 96.0556 0.98 + 97.065 C6H9O+ 1 97.0648 1.86 + 98.0965 C6H12N+ 1 98.0964 0.94 + 100.112 C6H14N+ 1 100.1121 -1.03 + 106.0652 C7H8N+ 1 106.0651 0.26 + 107.0607 C6H7N2+ 1 107.0604 2.58 + 108.0811 C7H10N+ 1 108.0808 2.61 + 112.1121 C7H14N+ 1 112.1121 -0.22 + 119.0602 C7H7N2+ 1 119.0604 -1.46 + 121.0764 C7H9N2+ 1 121.076 2.88 + 122.0712 C6H8N3+ 1 122.0713 -0.92 + 126.0911 C7H12NO+ 1 126.0913 -1.91 + 133.0766 C8H9N2+ 1 133.076 4.56 + 135.0917 C8H11N2+ 1 135.0917 -0.12 + 145.0763 C9H9N2+ 1 145.076 2.09 + 146.0711 C8H8N3+ 1 146.0713 -1.23 + 147.0914 C9H11N2+ 1 147.0917 -2.05 + 154.1226 C9H16NO+ 1 154.1226 -0.03 + 160.0867 C9H10N3+ 1 160.0869 -1.5 + 166.1231 C10H16NO+ 1 166.1226 2.89 + 172.0875 C12H12O+ 2 172.0883 -4.68 + 173.0819 C9H9N4+ 1 173.0822 -1.45 + 174.1033 C10H12N3+ 2 174.1026 4.08 + 175.0981 C9H11N4+ 1 175.0978 1.3 + 187.098 C10H11N4+ 1 187.0978 0.71 + 188.106 C10H12N4+ 1 188.1056 1.78 + 189.1133 C10H13N4+ 1 189.1135 -0.79 + 199.0981 C11H11N4+ 1 199.0978 1.53 + 201.1137 C11H13N4+ 1 201.1135 0.94 + 203.1291 C11H15N4+ 1 203.1291 0.13 + 213.1133 C12H13N4+ 1 213.1135 -0.83 + 215.1286 C12H15N4+ 1 215.1291 -2.65 + 230.1397 C12H16N5+ 1 230.14 -1.3 + 241.1093 C13H13N4O+ 1 241.1084 3.74 + 340.2126 C19H26N5O+ 1 340.2132 -1.72 + 354.2288 C20H28N5O+ 1 354.2288 -0.22 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 55.0179 11670306 89 + 55.0542 50919656 389 + 56.0495 3590691.8 27 + 69.0335 5477659 41 + 69.07 2557710.8 19 + 70.0651 8914208 68 + 80.0494 2257945.2 17 + 83.0855 21616284 165 + 84.0809 7322013.5 56 + 96.0557 4870101 37 + 97.065 2927906.2 22 + 98.0965 16988262 129 + 100.112 18404860 140 + 106.0652 3952373.2 30 + 107.0607 2706367.8 20 + 108.0811 2767700.2 21 + 112.1121 130569504 999 + 119.0602 2199174.5 16 + 121.0764 3191137.5 24 + 122.0712 8608701 65 + 126.0911 19049278 145 + 133.0766 3064939.2 23 + 135.0917 9691640 74 + 145.0763 2666799.8 20 + 146.0711 6370584.5 48 + 147.0914 4328229 33 + 154.1226 50546032 386 + 160.0867 7465203.5 57 + 166.1231 8154024 62 + 172.0875 5497567 42 + 173.0819 6159427.5 47 + 174.1033 9623445 73 + 175.0981 4151090.2 31 + 187.098 20258218 154 + 188.106 5952971.5 45 + 189.1133 5450520 41 + 199.0981 12827136 98 + 201.1137 68914416 527 + 203.1291 20366078 155 + 213.1133 6259490.5 47 + 215.1286 5865776.5 44 + 230.1397 3106723.5 23 + 241.1093 4501627 34 + 340.2126 14283551 109 + 354.2288 4707933 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013906.txt b/Eawag/MSBNK-Eawag-EQ10013906.txt new file mode 100644 index 00000000000..492794f50a7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013906.txt @@ -0,0 +1,150 @@ +ACCESSION: MSBNK-Eawag-EQ10013906 +RECORD_TITLE: BI-3234; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100139 +CH$NAME: BI-3234 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(14-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30N6O +CH$EXACT_MASS: 382.24810958 +CH$SMILES: CC1CNCCC2=C(N3CC(C3)C(=O)N3CCC(C)(C)C3)N3N=CC=C3N=C12 +CH$IUPAC: InChI=1S/C21H30N6O/c1-14-10-22-7-4-16-18(14)24-17-5-8-23-27(17)19(16)26-11-15(12-26)20(28)25-9-6-21(2,3)13-25/h5,8,14-15,22H,4,6-7,9-13H2,1-3H3 +CH$LINK: PUBCHEM CID:67979387 +CH$LINK: INCHIKEY CVWVPBCCMYALAM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.185 min +MS$FOCUSED_ION: BASE_PEAK 383.2551 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.2554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0r00-6910000000-ffa80042f17d70852862 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.33 + 55.0178 C3H3O+ 1 55.0178 -0.23 + 55.0542 C4H7+ 1 55.0542 -0.11 + 56.0496 C3H6N+ 1 56.0495 1.91 + 68.0493 C4H6N+ 1 68.0495 -2.61 + 69.0335 C4H5O+ 1 69.0335 0.55 + 69.07 C5H9+ 1 69.0699 2.08 + 70.0652 C4H8N+ 1 70.0651 0.95 + 79.0542 C6H7+ 1 79.0542 0.08 + 80.0495 C5H6N+ 1 80.0495 0.92 + 81.0698 C6H9+ 1 81.0699 -0.87 + 82.065 C5H8N+ 1 82.0651 -1.25 + 83.0855 C6H11+ 1 83.0855 -0.68 + 84.0807 C5H10N+ 1 84.0808 -0.41 + 94.04 C4H4N3+ 1 94.04 -0.24 + 94.0653 C6H8N+ 1 94.0651 1.81 + 95.0602 C5H7N2+ 1 95.0604 -1.86 + 96.0445 C5H6NO+ 1 96.0444 1.25 + 96.0557 C4H6N3+ 1 96.0556 1.3 + 97.0649 C6H9O+ 1 97.0648 1.38 + 98.0964 C6H12N+ 1 98.0964 -0.62 + 100.1119 C6H14N+ 1 100.1121 -1.48 + 105.0448 C6H5N2+ 1 105.0447 1.07 + 106.065 C7H8N+ 1 106.0651 -1.18 + 107.0603 C6H7N2+ 1 107.0604 -0.41 + 108.0805 C7H10N+ 1 108.0808 -2.61 + 112.1121 C7H14N+ 1 112.1121 0.12 + 118.0649 C8H8N+ 1 118.0651 -1.7 + 119.0606 C7H7N2+ 1 119.0604 1.49 + 121.0762 C7H9N2+ 1 121.076 1.37 + 122.0712 C6H8N3+ 1 122.0713 -0.67 + 126.0914 C7H12NO+ 1 126.0913 0.51 + 131.0602 C8H7N2+ 1 131.0604 -1.09 + 132.0559 C7H6N3+ 1 132.0556 1.84 + 133.0764 C8H9N2+ 1 133.076 2.61 + 135.0918 C8H11N2+ 1 135.0917 0.9 + 145.0761 C9H9N2+ 1 145.076 0.73 + 146.0716 C8H8N3+ 1 146.0713 2.12 + 147.0921 C9H11N2+ 1 147.0917 3.03 + 154.1226 C9H16NO+ 1 154.1226 -0.23 + 158.071 C9H8N3+ 1 158.0713 -1.45 + 159.0788 C9H9N3+ 1 159.0791 -1.72 + 160.0869 C9H10N3+ 1 160.0869 0.12 + 172.0891 C12H12O+ 1 172.0883 4.89 + 173.0822 C9H9N4+ 1 173.0822 -0.04 + 174.1032 C10H12N3+ 2 174.1026 3.38 + 185.0821 C10H9N4+ 1 185.0822 -0.38 + 186.0895 C10H10N4+ 1 186.09 -2.41 + 187.0975 C10H11N4+ 1 187.0978 -1.57 + 188.1057 C10H12N4+ 1 188.1056 0.08 + 189.1133 C10H13N4+ 1 189.1135 -1.12 + 199.0979 C11H11N4+ 1 199.0978 0.54 + 201.1135 C11H13N4+ 1 201.1135 0.1 + 203.1292 C11H15N4+ 1 203.1291 0.21 +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 53.0386 3020733.5 38 + 55.0178 15849921 202 + 55.0542 78129928 999 + 56.0496 4226291.5 54 + 68.0493 4122733.5 52 + 69.0335 2721126 34 + 69.07 6223331.5 79 + 70.0652 10548030 134 + 79.0542 4321289 55 + 80.0495 4803902.5 61 + 81.0698 2151663.2 27 + 82.065 3126350.5 39 + 83.0855 18159094 232 + 84.0807 6119707.5 78 + 94.04 3801483.5 48 + 94.0653 4864234.5 62 + 95.0602 2517956.8 32 + 96.0445 1942753.2 24 + 96.0557 4165033.8 53 + 97.0649 3264357.2 41 + 98.0964 19939390 254 + 100.1119 15959039 204 + 105.0448 2334016.5 29 + 106.065 4659619.5 59 + 107.0603 4018780 51 + 108.0805 3256536 41 + 112.1121 73596904 941 + 118.0649 2943736.2 37 + 119.0606 3227816.2 41 + 121.0762 2463691.5 31 + 122.0712 7167377 91 + 126.0914 5550570.5 70 + 131.0602 3631769.8 46 + 132.0559 1986832.2 25 + 133.0764 4833094 61 + 135.0918 4857489.5 62 + 145.0761 2724859.2 34 + 146.0716 5739808 73 + 147.0921 2538143.2 32 + 154.1226 16801338 214 + 158.071 2961957.5 37 + 159.0788 4076371.2 52 + 160.0869 9147671 116 + 172.0891 3892211 49 + 173.0822 5639119.5 72 + 174.1032 9626715 123 + 185.0821 17957878 229 + 186.0895 18315144 234 + 187.0975 15569051 199 + 188.1057 6079454 77 + 189.1133 3462552.5 44 + 199.0979 6349885.5 81 + 201.1135 25501206 326 + 203.1292 6710365 85 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013907.txt b/Eawag/MSBNK-Eawag-EQ10013907.txt new file mode 100644 index 00000000000..3238798e2ab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013907.txt @@ -0,0 +1,172 @@ +ACCESSION: MSBNK-Eawag-EQ10013907 +RECORD_TITLE: BI-3234; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100139 +CH$NAME: BI-3234 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(14-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30N6O +CH$EXACT_MASS: 382.24810958 +CH$SMILES: CC1CNCCC2=C(N3CC(C3)C(=O)N3CCC(C)(C)C3)N3N=CC=C3N=C12 +CH$IUPAC: InChI=1S/C21H30N6O/c1-14-10-22-7-4-16-18(14)24-17-5-8-23-27(17)19(16)26-11-15(12-26)20(28)25-9-6-21(2,3)13-25/h5,8,14-15,22H,4,6-7,9-13H2,1-3H3 +CH$LINK: PUBCHEM CID:67979387 +CH$LINK: INCHIKEY CVWVPBCCMYALAM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.185 min +MS$FOCUSED_ION: BASE_PEAK 383.2551 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.2554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9500000000-3097321251107b564a80 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.11 + 54.0337 C3H4N+ 1 54.0338 -2.6 + 55.0178 C3H3O+ 1 55.0178 -0.79 + 55.0542 C4H7+ 1 55.0542 -0.04 + 56.0494 C3H6N+ 1 56.0495 -1.29 + 65.0386 C5H5+ 1 65.0386 1.02 + 67.0291 C3H3N2+ 1 67.0291 0.74 + 67.0417 C4H5N+ 1 67.0417 1.04 + 67.0541 C5H7+ 1 67.0542 -1.62 + 68.0495 C4H6N+ 1 68.0495 1.09 + 69.045 C3H5N2+ 1 69.0447 3.93 + 69.0699 C5H9+ 1 69.0699 0.31 + 70.0652 C4H8N+ 1 70.0651 0.41 + 77.0385 C6H5+ 1 77.0386 -0.7 + 78.0339 C5H4N+ 1 78.0338 1.05 + 79.0542 C6H7+ 1 79.0542 -0.3 + 80.0494 C5H6N+ 1 80.0495 -1.56 + 81.0448 C4H5N2+ 1 81.0447 1.36 + 81.0573 C5H7N+ 1 81.0573 -0.46 + 81.0699 C6H9+ 1 81.0699 0.82 + 82.065 C5H8N+ 1 82.0651 -1.06 + 83.0729 C5H9N+ 1 83.073 -1.01 + 83.0854 C6H11+ 1 83.0855 -1.32 + 84.0808 C5H10N+ 1 84.0808 0.31 + 91.0542 C7H7+ 1 91.0542 -0.83 + 92.0495 C6H6N+ 1 92.0495 0.56 + 93.0573 C6H7N+ 1 93.0573 0.33 + 94.04 C4H4N3+ 1 94.04 0.73 + 94.0652 C6H8N+ 1 94.0651 0.99 + 95.0491 C6H7O+ 1 95.0491 -0.79 + 95.0605 C5H7N2+ 1 95.0604 1.03 + 96.0444 C5H6NO+ 1 96.0444 0.46 + 96.0557 C4H6N3+ 1 96.0556 0.74 + 96.0809 C6H10N+ 1 96.0808 1.16 + 98.0967 C6H12N+ 1 98.0964 2.57 + 100.112 C6H14N+ 1 100.1121 -1.03 + 104.0498 C7H6N+ 1 104.0495 2.87 + 105.0448 C6H5N2+ 1 105.0447 0.64 + 106.0527 C6H6N2+ 1 106.0525 1.01 + 106.0653 C7H8N+ 1 106.0651 1.99 + 107.0608 C6H7N2+ 1 107.0604 3.79 + 112.1122 C7H14N+ 1 112.1121 1.42 + 116.0496 C8H6N+ 1 116.0495 1.07 + 117.0573 C8H7N+ 1 117.0573 0.16 + 118.0531 C7H6N2+ 1 118.0525 4.98 + 118.0654 C8H8N+ 1 118.0651 1.98 + 119.0608 C7H7N2+ 1 119.0604 3.6 + 120.0559 C6H6N3+ 1 120.0556 2.34 + 122.0711 C6H8N3+ 1 122.0713 -1.73 + 131.0605 C8H7N2+ 1 131.0604 1.12 + 132.0683 C8H8N2+ 1 132.0682 0.43 + 133.0762 C8H9N2+ 1 133.076 1.47 + 144.0555 C8H6N3+ 1 144.0556 -0.64 + 145.0766 C9H9N2+ 1 145.076 4.2 + 146.0705 C8H8N3+ 1 146.0713 -4.99 + 158.0715 C9H8N3+ 1 158.0713 1.44 + 159.079 C9H9N3+ 1 159.0791 -0.85 + 160.0874 C9H10N3+ 1 160.0869 2.88 + 173.0816 C9H9N4+ 1 173.0822 -3.57 + 174.1029 C10H12N3+ 1 174.1026 1.71 + 185.0818 C10H9N4+ 1 185.0822 -1.78 + 186.0897 C10H10N4+ 1 186.09 -1.35 + 187.0979 C10H11N4+ 1 187.0978 0.39 + 199.0984 C11H11N4+ 2 199.0978 2.76 + 201.1136 C11H13N4+ 1 201.1135 0.71 +PK$NUM_PEAK: 65 +PK$PEAK: m/z int. rel.int. + 53.0386 9244816 98 + 54.0337 2571489.2 27 + 55.0178 23303586 248 + 55.0542 93645144 999 + 56.0494 8230606 87 + 65.0386 8148475.5 86 + 67.0291 4071639 43 + 67.0417 2694547 28 + 67.0541 3574560.8 38 + 68.0495 4203271.5 44 + 69.045 2895728.2 30 + 69.0699 3718160.5 39 + 70.0652 10977888 117 + 77.0385 5405344.5 57 + 78.0339 3081116.2 32 + 79.0542 8013170 85 + 80.0494 11856015 126 + 81.0448 4019859 42 + 81.0573 2667923.8 28 + 81.0699 1853540 19 + 82.065 3948185.2 42 + 83.0729 3243427.5 34 + 83.0854 5902943 62 + 84.0808 4551684 48 + 91.0542 5924449.5 63 + 92.0495 5406961.5 57 + 93.0573 6652860.5 70 + 94.04 7068023.5 75 + 94.0652 6646010.5 70 + 95.0491 4862965.5 51 + 95.0605 3494689.2 37 + 96.0444 2896451.2 30 + 96.0557 2265165 24 + 96.0809 2778863.8 29 + 98.0967 8754413 93 + 100.112 4953509.5 52 + 104.0498 4230080.5 45 + 105.0448 9776351 104 + 106.0527 4138995.8 44 + 106.0653 5411616 57 + 107.0608 4665991 49 + 112.1122 16096434 171 + 116.0496 2200939.8 23 + 117.0573 3310850 35 + 118.0531 2999474.2 31 + 118.0654 4259908 45 + 119.0608 13051517 139 + 120.0559 1876611.6 20 + 122.0711 4145821.8 44 + 131.0605 7986041 85 + 132.0683 4165497.2 44 + 133.0762 6058569 64 + 144.0555 3821299.2 40 + 145.0766 2929003.5 31 + 146.0705 6982595.5 74 + 158.0715 7415549 79 + 159.079 2699246.2 28 + 160.0874 8715951 92 + 173.0816 2916320.8 31 + 174.1029 4829500 51 + 185.0818 22686834 242 + 186.0897 4008319.8 42 + 187.0979 12556908 133 + 199.0984 1804451 19 + 201.1136 4649331 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013908.txt b/Eawag/MSBNK-Eawag-EQ10013908.txt new file mode 100644 index 00000000000..f1c61091d28 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013908.txt @@ -0,0 +1,142 @@ +ACCESSION: MSBNK-Eawag-EQ10013908 +RECORD_TITLE: BI-3234; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100139 +CH$NAME: BI-3234 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(14-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30N6O +CH$EXACT_MASS: 382.24810958 +CH$SMILES: CC1CNCCC2=C(N3CC(C3)C(=O)N3CCC(C)(C)C3)N3N=CC=C3N=C12 +CH$IUPAC: InChI=1S/C21H30N6O/c1-14-10-22-7-4-16-18(14)24-17-5-8-23-27(17)19(16)26-11-15(12-26)20(28)25-9-6-21(2,3)13-25/h5,8,14-15,22H,4,6-7,9-13H2,1-3H3 +CH$LINK: PUBCHEM CID:67979387 +CH$LINK: INCHIKEY CVWVPBCCMYALAM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.185 min +MS$FOCUSED_ION: BASE_PEAK 383.2551 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.2554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9200000000-670a41d2ca15ce303400 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.4 + 52.0182 C3H2N+ 1 52.0182 0.83 + 53.0386 C4H5+ 1 53.0386 0.47 + 54.0338 C3H4N+ 1 54.0338 0.01 + 55.0178 C3H3O+ 1 55.0178 -0.58 + 55.0542 C4H7+ 1 55.0542 -0.25 + 56.0496 C3H6N+ 1 56.0495 1.71 + 65.0387 C5H5+ 1 65.0386 1.61 + 66.034 C4H4N+ 1 66.0338 2.85 + 67.029 C3H3N2+ 1 67.0291 -0.62 + 67.0418 C4H5N+ 1 67.0417 2.18 + 67.0542 C5H7+ 1 67.0542 -0.25 + 68.0495 C4H6N+ 1 68.0495 0.53 + 69.0448 C3H5N2+ 1 69.0447 1.28 + 70.0651 C4H8N+ 1 70.0651 0.08 + 77.0387 C6H5+ 1 77.0386 1.18 + 78.034 C5H4N+ 1 78.0338 1.74 + 79.0416 C5H5N+ 1 79.0417 -0.56 + 79.0541 C6H7+ 1 79.0542 -0.98 + 80.0494 C5H6N+ 1 80.0495 -1.27 + 81.0449 C4H5N2+ 1 81.0447 2.21 + 82.065 C5H8N+ 1 82.0651 -1.43 + 83.073 C5H9N+ 1 83.073 0.64 + 89.0387 C7H5+ 1 89.0386 1.81 + 91.0542 C7H7+ 1 91.0542 -0.25 + 92.0496 C6H6N+ 1 92.0495 0.81 + 93.045 C5H5N2+ 1 93.0447 2.74 + 93.0574 C6H7N+ 1 93.0573 0.66 + 94.0402 C4H4N3+ 1 94.04 2.52 + 94.0651 C6H8N+ 1 94.0651 -0.14 + 95.0493 C6H7O+ 1 95.0491 1.7 + 95.0602 C5H7N2+ 1 95.0604 -2.26 + 96.0445 C5H6NO+ 1 96.0444 1.49 + 98.0964 C6H12N+ 1 98.0964 -0.69 + 104.0495 C7H6N+ 1 104.0495 0.6 + 105.0447 C6H5N2+ 1 105.0447 -0.6 + 106.0525 C6H6N2+ 1 106.0525 0 + 106.065 C7H8N+ 1 106.0651 -0.75 + 107.0603 C6H7N2+ 1 107.0604 -1.05 + 116.0495 C8H6N+ 1 116.0495 0.41 + 117.0452 C7H5N2+ 1 117.0447 3.7 + 117.0573 C8H7N+ 1 117.0573 -0.43 + 118.0526 C7H6N2+ 1 118.0525 0.58 + 119.0604 C7H7N2+ 1 119.0604 0.59 + 131.0605 C8H7N2+ 1 131.0604 1.24 + 132.0556 C7H6N3+ 1 132.0556 0.1 + 144.0556 C8H6N3+ 1 144.0556 -0.22 + 146.0714 C8H8N3+ 1 146.0713 1.18 + 158.072 C9H8N3+ 2 158.0713 4.44 + 185.0824 C10H9N4+ 1 185.0822 1.35 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 51.023 4230664 78 + 52.0182 1757847 32 + 53.0386 13961511 258 + 54.0338 4667350 86 + 55.0178 14098290 260 + 55.0542 53991312 999 + 56.0496 6572932 121 + 65.0387 8434453 156 + 66.034 2276849.2 42 + 67.029 5003780 92 + 67.0418 5224630.5 96 + 67.0542 3207115 59 + 68.0495 6501894.5 120 + 69.0448 1692133.1 31 + 70.0651 3557945.8 65 + 77.0387 9120320 168 + 78.034 6334235.5 117 + 79.0416 4336436.5 80 + 79.0541 5562366.5 102 + 80.0494 14260786 263 + 81.0449 2524286.8 46 + 82.065 5486144.5 101 + 83.073 2502262.8 46 + 89.0387 2078500.4 38 + 91.0542 4376536 80 + 92.0496 4805717.5 88 + 93.045 3391028.2 62 + 93.0574 5011960 92 + 94.0402 5115878.5 94 + 94.0651 4795008 88 + 95.0493 6982714.5 129 + 95.0602 2871731 53 + 96.0445 1978908.1 36 + 98.0964 2863992 52 + 104.0495 5934441 109 + 105.0447 10815679 200 + 106.0525 3644088.5 67 + 106.065 3423339.8 63 + 107.0603 2880183.8 53 + 116.0495 2250646.2 41 + 117.0452 1932793.4 35 + 117.0573 2308269 42 + 118.0526 5170383.5 95 + 119.0604 8624220 159 + 131.0605 7174565.5 132 + 132.0556 1899134.2 35 + 144.0556 4357813.5 80 + 146.0714 4124382.8 76 + 158.072 3958056 73 + 185.0824 7005692.5 129 +// diff --git a/Eawag/MSBNK-Eawag-EQ10013909.txt b/Eawag/MSBNK-Eawag-EQ10013909.txt new file mode 100644 index 00000000000..5c58a6da533 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10013909.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10013909 +RECORD_TITLE: BI-3234; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100139 +CH$NAME: BI-3234 +CH$NAME: (3,3-dimethylpyrrolidin-1-yl)-[1-(14-methyl-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30N6O +CH$EXACT_MASS: 382.24810958 +CH$SMILES: CC1CNCCC2=C(N3CC(C3)C(=O)N3CCC(C)(C)C3)N3N=CC=C3N=C12 +CH$IUPAC: InChI=1S/C21H30N6O/c1-14-10-22-7-4-16-18(14)24-17-5-8-23-27(17)19(16)26-11-15(12-26)20(28)25-9-6-21(2,3)13-25/h5,8,14-15,22H,4,6-7,9-13H2,1-3H3 +CH$LINK: PUBCHEM CID:67979387 +CH$LINK: INCHIKEY CVWVPBCCMYALAM-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.185 min +MS$FOCUSED_ION: BASE_PEAK 383.2551 +MS$FOCUSED_ION: PRECURSOR_M/Z 383.2554 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9100000000-74afc95e5b2424ab326b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.99 + 52.0181 C3H2N+ 1 52.0182 -0.56 + 53.0386 C4H5+ 1 53.0386 1.33 + 54.0339 C3H4N+ 1 54.0338 1.64 + 55.0179 C3H3O+ 1 55.0178 0.18 + 55.0542 C4H7+ 1 55.0542 -0.25 + 56.0495 C3H6N+ 1 56.0495 0.01 + 65.0386 C5H5+ 1 65.0386 0.56 + 67.0291 C3H3N2+ 1 67.0291 0.4 + 67.0418 C4H5N+ 1 67.0417 1.84 + 67.0542 C5H7+ 1 67.0542 -0.36 + 68.0495 C4H6N+ 1 68.0495 0.53 + 77.0385 C6H5+ 1 77.0386 -1.2 + 78.0338 C5H4N+ 1 78.0338 -0.81 + 79.0418 C5H5N+ 1 79.0417 1.76 + 79.0541 C6H7+ 1 79.0542 -1.46 + 80.0495 C5H6N+ 1 80.0495 0.06 + 81.0446 C4H5N2+ 1 81.0447 -1.27 + 82.065 C5H8N+ 1 82.0651 -1.25 + 89.0385 C7H5+ 1 89.0386 -1.27 + 90.034 C6H4N+ 1 90.0338 2.37 + 91.0542 C7H7+ 1 91.0542 -0.33 + 92.0495 C6H6N+ 1 92.0495 0.23 + 93.0573 C6H7N+ 1 93.0573 0.16 + 94.04 C4H4N3+ 1 94.04 0 + 94.065 C6H8N+ 1 94.0651 -1.03 + 95.0492 C6H7O+ 1 95.0491 0.66 + 96.0445 C5H6NO+ 1 96.0444 1.49 + 104.0495 C7H6N+ 1 104.0495 0.45 + 105.0445 C6H5N2+ 1 105.0447 -1.76 + 118.0525 C7H6N2+ 1 118.0525 -0.58 + 119.0602 C7H7N2+ 1 119.0604 -1.52 + 131.0607 C8H7N2+ 1 131.0604 2.52 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 51.0229 8906874 369 + 52.0181 3991928.8 165 + 53.0386 11296467 468 + 54.0339 4809054 199 + 55.0179 8517998 353 + 55.0542 24063266 999 + 56.0495 4088194.8 169 + 65.0386 14951323 620 + 67.0291 5022675 208 + 67.0418 5634255.5 233 + 67.0542 2469333.5 102 + 68.0495 4635837 192 + 77.0385 7516685.5 312 + 78.0338 8335929.5 346 + 79.0418 3269099.8 135 + 79.0541 3873705 160 + 80.0495 17237182 715 + 81.0446 1700058.8 70 + 82.065 4894262 203 + 89.0385 4031216.8 167 + 90.034 1828592.8 75 + 91.0542 2718890 112 + 92.0495 4465520 185 + 93.0573 5128348.5 212 + 94.04 4489571 186 + 94.065 3039265.8 126 + 95.0492 6733455.5 279 + 96.0445 3128764.2 129 + 104.0495 6450162 267 + 105.0445 12068482 501 + 118.0525 2924330.2 121 + 119.0602 5879042 244 + 131.0607 4531854 188 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014001.txt b/Eawag/MSBNK-Eawag-EQ10014001.txt new file mode 100644 index 00000000000..b339c05111f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014001.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10014001 +RECORD_TITLE: BI-6354; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100140 +CH$NAME: BI-6354 +CH$NAME: 4-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide +CH$NAME: 4-(3-methyl-4-oxophthalazin-1-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O2 +CH$EXACT_MASS: 279.100776656 +CH$SMILES: CN1N=C(C2=CC=C(C=C2)C(N)=O)C2=C(C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C16H13N3O2/c1-19-16(21)13-5-3-2-4-12(13)14(18-19)10-6-8-11(9-7-10)15(17)20/h2-9H,1H3,(H2,17,20) +CH$LINK: PUBCHEM CID:946667 +CH$LINK: INCHIKEY LOHKEIFGMCWOKE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-307 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.698 min +MS$FOCUSED_ION: BASE_PEAK 280.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 280.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0090000000-7485c010821d80ab5740 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 237.1023 C15H13N2O+ 1 237.1022 0.05 + 280.1079 C16H14N3O2+ 1 280.1081 -0.43 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 237.1023 976574.6 2 + 280.1079 350595264 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014002.txt b/Eawag/MSBNK-Eawag-EQ10014002.txt new file mode 100644 index 00000000000..bcd39a4eb93 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014002.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ10014002 +RECORD_TITLE: BI-6354; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100140 +CH$NAME: BI-6354 +CH$NAME: 4-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide +CH$NAME: 4-(3-methyl-4-oxophthalazin-1-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O2 +CH$EXACT_MASS: 279.100776656 +CH$SMILES: CN1N=C(C2=CC=C(C=C2)C(N)=O)C2=C(C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C16H13N3O2/c1-19-16(21)13-5-3-2-4-12(13)14(18-19)10-6-8-11(9-7-10)15(17)20/h2-9H,1H3,(H2,17,20) +CH$LINK: PUBCHEM CID:946667 +CH$LINK: INCHIKEY LOHKEIFGMCWOKE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-307 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.698 min +MS$FOCUSED_ION: BASE_PEAK 280.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 280.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0090000000-6c263c749887bad9e0cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 208.0756 C14H10NO+ 1 208.0757 -0.55 + 237.1022 C15H13N2O+ 1 237.1022 -0.27 + 263.0815 C16H11N2O2+ 1 263.0815 -0.03 + 280.1081 C16H14N3O2+ 1 280.1081 0.01 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 208.0756 900567.1 3 + 237.1022 45338952 166 + 263.0815 10491025 38 + 280.1081 271721792 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014003.txt b/Eawag/MSBNK-Eawag-EQ10014003.txt new file mode 100644 index 00000000000..46aa1157f31 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014003.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ10014003 +RECORD_TITLE: BI-6354; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100140 +CH$NAME: BI-6354 +CH$NAME: 4-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide +CH$NAME: 4-(3-methyl-4-oxophthalazin-1-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O2 +CH$EXACT_MASS: 279.100776656 +CH$SMILES: CN1N=C(C2=CC=C(C=C2)C(N)=O)C2=C(C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C16H13N3O2/c1-19-16(21)13-5-3-2-4-12(13)14(18-19)10-6-8-11(9-7-10)15(17)20/h2-9H,1H3,(H2,17,20) +CH$LINK: PUBCHEM CID:946667 +CH$LINK: INCHIKEY LOHKEIFGMCWOKE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-307 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.698 min +MS$FOCUSED_ION: BASE_PEAK 280.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 280.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0019-0090000000-e6147139020e4f631508 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0336 C7H5O+ 1 105.0335 1.17 + 130.0285 C8H4NO+ 1 130.0287 -1.53 + 143.0602 C9H7N2+ 1 143.0604 -1.53 + 159.0558 C9H7N2O+ 1 159.0553 2.92 + 180.0806 C13H10N+ 1 180.0808 -0.84 + 193.0649 C14H9O+ 1 193.0648 0.68 + 194.0729 C14H10O+ 1 194.0726 1.4 + 206.0602 C14H8NO+ 1 206.06 0.9 + 208.0755 C14H10NO+ 1 208.0757 -1.06 + 223.0867 C14H11N2O+ 1 223.0866 0.42 + 234.0558 C15H8NO2+ 1 234.055 3.62 + 235.0873 C15H11N2O+ 1 235.0866 3.01 + 237.1023 C15H13N2O+ 1 237.1022 0.31 + 251.0819 C15H11N2O2+ 1 251.0815 1.53 + 263.0816 C16H11N2O2+ 1 263.0815 0.32 + 280.1081 C16H14N3O2+ 1 280.1081 0.22 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 105.0336 1694836.8 14 + 130.0285 4096273 34 + 143.0602 2037930.1 17 + 159.0558 1196462.1 10 + 180.0806 3239983.2 27 + 193.0649 1394555.2 11 + 194.0729 10856942 91 + 206.0602 1885312.1 15 + 208.0755 15813007 132 + 223.0867 3654841.5 30 + 234.0558 2069618.6 17 + 235.0873 2251215 18 + 237.1023 118931920 999 + 251.0819 2373476.5 19 + 263.0816 26275174 220 + 280.1081 114047040 957 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014004.txt b/Eawag/MSBNK-Eawag-EQ10014004.txt new file mode 100644 index 00000000000..fc7b8861ccb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014004.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ10014004 +RECORD_TITLE: BI-6354; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100140 +CH$NAME: BI-6354 +CH$NAME: 4-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide +CH$NAME: 4-(3-methyl-4-oxophthalazin-1-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O2 +CH$EXACT_MASS: 279.100776656 +CH$SMILES: CN1N=C(C2=CC=C(C=C2)C(N)=O)C2=C(C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C16H13N3O2/c1-19-16(21)13-5-3-2-4-12(13)14(18-19)10-6-8-11(9-7-10)15(17)20/h2-9H,1H3,(H2,17,20) +CH$LINK: PUBCHEM CID:946667 +CH$LINK: INCHIKEY LOHKEIFGMCWOKE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-307 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.698 min +MS$FOCUSED_ION: BASE_PEAK 280.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 280.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-053l-0590000000-8d4bf94d47003f0b0abc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -0.51 + 91.0539 C7H7+ 1 91.0542 -3.43 + 95.049 C6H7O+ 1 95.0491 -1.43 + 103.0177 C7H3O+ 1 103.0178 -1.28 + 105.0335 C7H5O+ 1 105.0335 0.37 + 106.0652 C7H8N+ 1 106.0651 0.26 + 120.0444 C7H6NO+ 1 120.0444 0.2 + 130.0287 C8H4NO+ 1 130.0287 -0.36 + 132.044 C8H6NO+ 1 132.0444 -2.99 + 143.0605 C9H7N2+ 1 143.0604 0.82 + 159.0549 C9H7N2O+ 1 159.0553 -2.26 + 165.0697 C13H9+ 1 165.0699 -1.26 + 166.078 C13H10+ 1 166.0777 1.7 + 180.0807 C13H10N+ 1 180.0808 -0.25 + 193.0655 C14H9O+ 1 193.0648 3.84 + 194.0726 C14H10O+ 1 194.0726 -0.09 + 196.0759 C13H10NO+ 1 196.0757 1.28 + 205.0762 C14H9N2+ 1 205.076 0.86 + 206.0601 C14H8NO+ 1 206.06 0.38 + 207.0681 C14H9NO+ 1 207.0679 0.91 + 207.0912 C14H11N2+ 1 207.0917 -2.22 + 208.0757 C14H10NO+ 1 208.0757 0.11 + 209.0835 C14H11NO+ 1 209.0835 -0.1 + 221.0707 C14H9N2O+ 1 221.0709 -1.12 + 223.0866 C14H11N2O+ 1 223.0866 0.21 + 234.0546 C15H8NO2+ 1 234.055 -1.6 + 235.0863 C15H11N2O+ 1 235.0866 -1.34 + 237.1022 C15H13N2O+ 1 237.1022 -0.08 + 251.0814 C15H11N2O2+ 1 251.0815 -0.29 + 263.0813 C16H11N2O2+ 1 263.0815 -0.61 + 280.1081 C16H14N3O2+ 1 280.1081 0.22 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 77.0385 1958585.8 33 + 91.0539 787411.5 13 + 95.049 1532428.9 26 + 103.0177 4281229.5 72 + 105.0335 5394279 91 + 106.0652 1171824.9 19 + 120.0444 679916.5 11 + 130.0287 22451294 381 + 132.044 1530091.4 25 + 143.0605 8992427 152 + 159.0549 2033127.2 34 + 165.0697 2238671.8 38 + 166.078 1243530.8 21 + 180.0807 7750899.5 131 + 193.0655 2978124.2 50 + 194.0726 29597174 502 + 196.0759 2010301.6 34 + 205.0762 1630816.5 27 + 206.0601 3943701 66 + 207.0681 682154.4 11 + 207.0912 984277.6 16 + 208.0757 30919602 525 + 209.0835 1856739.8 31 + 221.0707 1724003 29 + 223.0866 4310660.5 73 + 234.0546 1990666.9 33 + 235.0863 5422635.5 92 + 237.1022 58824344 999 + 251.0814 1803118.1 30 + 263.0813 10649063 180 + 280.1081 17401138 295 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014005.txt b/Eawag/MSBNK-Eawag-EQ10014005.txt new file mode 100644 index 00000000000..aaa2dfbfafe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014005.txt @@ -0,0 +1,135 @@ +ACCESSION: MSBNK-Eawag-EQ10014005 +RECORD_TITLE: BI-6354; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100140 +CH$NAME: BI-6354 +CH$NAME: 4-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide +CH$NAME: 4-(3-methyl-4-oxophthalazin-1-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O2 +CH$EXACT_MASS: 279.100776656 +CH$SMILES: CN1N=C(C2=CC=C(C=C2)C(N)=O)C2=C(C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C16H13N3O2/c1-19-16(21)13-5-3-2-4-12(13)14(18-19)10-6-8-11(9-7-10)15(17)20/h2-9H,1H3,(H2,17,20) +CH$LINK: PUBCHEM CID:946667 +CH$LINK: INCHIKEY LOHKEIFGMCWOKE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-307 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.698 min +MS$FOCUSED_ION: BASE_PEAK 280.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 280.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001l-1930000000-d3f0a8406c7defd42852 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.95 + 53.0387 C4H5+ 1 53.0386 1.48 + 65.0386 C5H5+ 1 65.0386 0.91 + 75.0231 C6H3+ 1 75.0229 1.71 + 77.0386 C6H5+ 1 77.0386 0.39 + 91.0542 C7H7+ 1 91.0542 -0.83 + 92.0496 C6H6N+ 1 92.0495 0.89 + 95.0492 C6H7O+ 1 95.0491 0.18 + 103.0179 C7H3O+ 1 103.0178 0.28 + 104.0497 C7H6N+ 1 104.0495 2.43 + 105.0336 C7H5O+ 1 105.0335 1.39 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 106.0654 C7H8N+ 1 106.0651 2.63 + 116.0497 C8H6N+ 1 116.0495 1.92 + 117.0574 C8H7N+ 1 117.0573 0.75 + 120.0445 C7H6NO+ 1 120.0444 0.71 + 130.0288 C8H4NO+ 1 130.0287 0.58 + 130.04 C7H4N3+ 1 130.04 0.32 + 132.0445 C8H6NO+ 1 132.0444 1.17 + 143.0605 C9H7N2+ 1 143.0604 0.82 + 151.0543 C12H7+ 1 151.0542 0.44 + 153.0699 C12H9+ 1 153.0699 0.46 + 159.055 C9H7N2O+ 1 159.0553 -1.78 + 161.071 C9H9N2O+ 1 161.0709 0.55 + 164.0624 C13H8+ 1 164.0621 2.34 + 165.0699 C13H9+ 1 165.0699 0.4 + 166.0784 C13H10+ 1 166.0777 4 + 169.0656 C12H9O+ 1 169.0648 4.84 + 180.081 C13H10N+ 1 180.0808 1.36 + 190.0647 C14H8N+ 1 190.0651 -2.36 + 193.065 C14H9O+ 1 193.0648 0.92 + 194.0726 C14H10O+ 1 194.0726 -0.09 + 196.0758 C13H10NO+ 1 196.0757 0.73 + 205.0764 C14H9N2+ 1 205.076 2.05 + 206.0608 C14H8NO+ 1 206.06 3.79 + 207.0918 C14H11N2+ 1 207.0917 0.66 + 208.0758 C14H10NO+ 1 208.0757 0.4 + 209.0842 C14H11NO+ 1 209.0835 3.48 + 220.0628 C14H8N2O+ 1 220.0631 -1.34 + 221.0709 C14H9N2O+ 1 221.0709 -0.29 + 222.078 C14H10N2O+ 1 222.0788 -3.44 + 223.0872 C14H11N2O+ 1 223.0866 2.61 + 235.0876 C15H11N2O+ 1 235.0866 4.31 + 237.1025 C15H13N2O+ 1 237.1022 1.02 + 263.082 C16H11N2O2+ 1 263.0815 1.71 + 280.1076 C16H14N3O2+ 1 280.1081 -1.74 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 51.023 860841.1 28 + 53.0387 1630902.5 53 + 65.0386 3236360.5 106 + 75.0231 1916185.6 63 + 77.0386 7516874.5 247 + 91.0542 1047019.2 34 + 92.0496 1046287.9 34 + 95.0492 4880672 160 + 103.0179 11134638 367 + 104.0497 980654.3 32 + 105.0336 4005409 132 + 105.0448 2239918.2 73 + 106.0654 1059833.6 34 + 116.0497 2264325 74 + 117.0574 644711.8 21 + 120.0445 1093207.9 36 + 130.0288 30302056 999 + 130.04 2768704.8 91 + 132.0445 1669838.2 55 + 143.0605 10619183 350 + 151.0543 1446972.2 47 + 153.0699 1241667.5 40 + 159.055 1075309.6 35 + 161.071 1117919.5 36 + 164.0624 2006841.4 66 + 165.0699 12261346 404 + 166.0784 3644817.2 120 + 169.0656 1081816.1 35 + 180.081 8747775 288 + 190.0647 540439.2 17 + 193.065 5198058.5 171 + 194.0726 22694628 748 + 196.0758 2231759 73 + 205.0764 1548811.1 51 + 206.0608 4028555 132 + 207.0918 1093200.9 36 + 208.0758 17213640 567 + 209.0842 1048835.6 34 + 220.0628 6998746 230 + 221.0709 3468705.5 114 + 222.078 860007.1 28 + 223.0872 1264653.1 41 + 235.0876 2335638.2 77 + 237.1025 10655666 351 + 263.082 1564719.5 51 + 280.1076 1160235.9 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014006.txt b/Eawag/MSBNK-Eawag-EQ10014006.txt new file mode 100644 index 00000000000..89f45aece67 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014006.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Eawag-EQ10014006 +RECORD_TITLE: BI-6354; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100140 +CH$NAME: BI-6354 +CH$NAME: 4-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide +CH$NAME: 4-(3-methyl-4-oxophthalazin-1-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O2 +CH$EXACT_MASS: 279.100776656 +CH$SMILES: CN1N=C(C2=CC=C(C=C2)C(N)=O)C2=C(C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C16H13N3O2/c1-19-16(21)13-5-3-2-4-12(13)14(18-19)10-6-8-11(9-7-10)15(17)20/h2-9H,1H3,(H2,17,20) +CH$LINK: PUBCHEM CID:946667 +CH$LINK: INCHIKEY LOHKEIFGMCWOKE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-307 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.698 min +MS$FOCUSED_ION: BASE_PEAK 280.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 280.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00lr-2910000000-bd7f05b7ad097993602a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.88 + 53.0385 C4H5+ 1 53.0386 -1.47 + 65.0385 C5H5+ 1 65.0386 -0.5 + 75.0229 C6H3+ 1 75.0229 -0.73 + 77.0386 C6H5+ 1 77.0386 -0.01 + 89.0388 C7H5+ 1 89.0386 2.33 + 91.0542 C7H7+ 1 91.0542 -0.16 + 92.0496 C6H6N+ 1 92.0495 0.98 + 95.049 C6H7O+ 1 95.0491 -1.27 + 102.0339 C7H4N+ 1 102.0338 0.8 + 103.0178 C7H3O+ 1 103.0178 -0.17 + 104.0494 C7H6N+ 1 104.0495 -0.28 + 105.0337 C7H5O+ 1 105.0335 1.9 + 105.0446 C6H5N2+ 1 105.0447 -1.18 + 106.0653 C7H8N+ 1 106.0651 1.56 + 116.0493 C8H6N+ 1 116.0495 -1.1 + 117.0574 C8H7N+ 1 117.0573 0.55 + 120.0444 C7H6NO+ 1 120.0444 0.08 + 130.0287 C8H4NO+ 1 130.0287 -0.13 + 130.0402 C7H4N3+ 1 130.04 1.85 + 132.0442 C8H6NO+ 1 132.0444 -1.14 + 139.0539 C11H7+ 1 139.0542 -1.99 + 143.0603 C9H7N2+ 1 143.0604 -0.78 + 151.0547 C12H7+ 1 151.0542 3.37 + 152.0621 C12H8+ 1 152.0621 0.35 + 153.0702 C12H9+ 1 153.0699 1.86 + 164.0613 C13H8+ 1 164.0621 -4.63 + 165.0699 C13H9+ 1 165.0699 -0.15 + 169.0649 C12H9O+ 1 169.0648 0.6 + 177.0573 C13H7N+ 1 177.0573 -0.21 + 180.0808 C13H10N+ 1 180.0808 0.09 + 190.0653 C14H8N+ 1 190.0651 0.85 + 193.0648 C14H9O+ 1 193.0648 0.05 + 194.0722 C14H10O+ 2 194.0726 -1.98 + 196.0754 C13H10NO+ 1 196.0757 -1.6 + 205.0751 C14H9N2+ 1 205.076 -4.42 + 206.0595 C14H8NO+ 1 206.06 -2.58 + 208.0752 C14H10NO+ 1 208.0757 -2.31 + 220.063 C14H8N2O+ 1 220.0631 -0.37 + 221.0709 C14H9N2O+ 1 221.0709 -0.22 + 237.1023 C15H13N2O+ 1 237.1022 0.31 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 51.023 1426887.6 56 + 53.0385 2588027.2 103 + 65.0385 7893894.5 314 + 75.0229 5691374 226 + 77.0386 12151042 484 + 89.0388 988660.2 39 + 91.0542 921810.2 36 + 92.0496 1637821.1 65 + 95.049 6911160.5 275 + 102.0339 2048922 81 + 103.0178 11853639 472 + 104.0494 923842.1 36 + 105.0337 2446860.5 97 + 105.0446 3003193.8 119 + 106.0653 658389.8 26 + 116.0493 3013319.2 120 + 117.0574 846085.5 33 + 120.0444 2896928.2 115 + 130.0287 22371164 891 + 130.0402 7859526.5 313 + 132.0442 857310.1 34 + 139.0539 595853.5 23 + 143.0603 7514736.5 299 + 151.0547 2826433.5 112 + 152.0621 2185386 87 + 153.0702 1739478 69 + 164.0613 2960469.5 118 + 165.0699 25062132 999 + 169.0649 2108161.2 84 + 177.0573 1544207.8 61 + 180.0808 5857808 233 + 190.0653 758215.9 30 + 193.0648 4042366.2 161 + 194.0722 6830972.5 272 + 196.0754 1090384.1 43 + 205.0751 752508.4 29 + 206.0595 2444435.5 97 + 208.0752 4390413 175 + 220.063 4701147 187 + 221.0709 2877628.5 114 + 237.1023 1108802 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014007.txt b/Eawag/MSBNK-Eawag-EQ10014007.txt new file mode 100644 index 00000000000..3495991e23b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014007.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ10014007 +RECORD_TITLE: BI-6354; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100140 +CH$NAME: BI-6354 +CH$NAME: 4-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide +CH$NAME: 4-(3-methyl-4-oxophthalazin-1-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O2 +CH$EXACT_MASS: 279.100776656 +CH$SMILES: CN1N=C(C2=CC=C(C=C2)C(N)=O)C2=C(C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C16H13N3O2/c1-19-16(21)13-5-3-2-4-12(13)14(18-19)10-6-8-11(9-7-10)15(17)20/h2-9H,1H3,(H2,17,20) +CH$LINK: PUBCHEM CID:946667 +CH$LINK: INCHIKEY LOHKEIFGMCWOKE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-307 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.698 min +MS$FOCUSED_ION: BASE_PEAK 280.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 280.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-016r-5900000000-1342d8505832646336c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.1 + 53.0387 C4H5+ 1 53.0386 1.48 + 65.0386 C5H5+ 1 65.0386 0.32 + 75.0229 C6H3+ 1 75.0229 0.18 + 77.0385 C6H5+ 1 77.0386 -0.41 + 78.034 C5H4N+ 1 78.0338 2.32 + 89.0385 C7H5+ 1 89.0386 -1.02 + 92.0495 C6H6N+ 1 92.0495 0.48 + 95.0491 C6H7O+ 1 95.0491 -0.31 + 102.0338 C7H4N+ 1 102.0338 -0.17 + 103.0179 C7H3O+ 1 103.0178 1.02 + 105.0447 C6H5N2+ 1 105.0447 -0.31 + 116.0495 C8H6N+ 1 116.0495 0.22 + 120.0444 C7H6NO+ 1 120.0444 -0.24 + 130.0286 C8H4NO+ 1 130.0287 -0.83 + 130.0402 C7H4N3+ 1 130.04 1.38 + 139.0548 C11H7+ 1 139.0542 3.93 + 143.0608 C9H7N2+ 1 143.0604 3.16 + 150.046 C12H6+ 1 150.0464 -2.83 + 151.0546 C12H7+ 1 151.0542 2.16 + 152.0623 C12H8+ 1 152.0621 1.46 + 163.0543 C13H7+ 1 163.0542 0.28 + 164.0628 C13H8+ 1 164.0621 4.29 + 165.07 C13H9+ 1 165.0699 0.68 + 169.065 C12H9O+ 1 169.0648 1.5 + 177.0577 C13H7N+ 1 177.0573 2.46 + 179.0601 C12H7N2+ 1 179.0604 -1.27 + 190.0651 C14H8N+ 1 190.0651 -0.35 + 191.0601 C13H7N2+ 1 191.0604 -1.19 + 192.0681 C13H8N2+ 1 192.0682 -0.78 + 221.0711 C14H9N2O+ 1 221.0709 0.81 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 51.0229 7984082 242 + 53.0387 1600827.6 48 + 65.0386 14830881 450 + 75.0229 18201452 552 + 77.0385 11374844 345 + 78.034 826026.8 25 + 89.0385 2489661.2 75 + 92.0495 1051293.9 31 + 95.0491 6638042.5 201 + 102.0338 7293948 221 + 103.0179 5595811.5 169 + 105.0447 2886818.2 87 + 116.0495 1886227.9 57 + 120.0444 3930271.5 119 + 130.0286 6244536.5 189 + 130.0402 11681688 354 + 139.0548 1451684.2 44 + 143.0608 578438.8 17 + 150.046 1395770.4 42 + 151.0546 3018037.5 91 + 152.0623 3984535.2 120 + 163.0543 3696432 112 + 164.0628 3496189 106 + 165.07 32923196 999 + 169.065 2868042 87 + 177.0577 2771486.2 84 + 179.0601 756774.1 22 + 190.0651 610030.8 18 + 191.0601 990302.5 30 + 192.0681 2072353.4 62 + 221.0711 1046453.9 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014008.txt b/Eawag/MSBNK-Eawag-EQ10014008.txt new file mode 100644 index 00000000000..a5c8963b3e9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014008.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ10014008 +RECORD_TITLE: BI-6354; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100140 +CH$NAME: BI-6354 +CH$NAME: 4-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide +CH$NAME: 4-(3-methyl-4-oxophthalazin-1-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O2 +CH$EXACT_MASS: 279.100776656 +CH$SMILES: CN1N=C(C2=CC=C(C=C2)C(N)=O)C2=C(C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C16H13N3O2/c1-19-16(21)13-5-3-2-4-12(13)14(18-19)10-6-8-11(9-7-10)15(17)20/h2-9H,1H3,(H2,17,20) +CH$LINK: PUBCHEM CID:946667 +CH$LINK: INCHIKEY LOHKEIFGMCWOKE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-307 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.698 min +MS$FOCUSED_ION: BASE_PEAK 280.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 280.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fvi-9700000000-fe36ece4e9a18b75ef43 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.22 + 51.0229 C4H3+ 1 51.0229 -0.17 + 53.0387 C4H5+ 1 53.0386 2.05 + 63.023 C5H3+ 1 63.0229 0.5 + 65.0386 C5H5+ 1 65.0386 0.2 + 74.015 C6H2+ 1 74.0151 -0.7 + 75.0229 C6H3+ 1 75.0229 -0.53 + 76.0181 C5H2N+ 1 76.0182 -0.73 + 76.0309 C6H4+ 1 76.0308 2.24 + 77.0386 C6H5+ 1 77.0386 -0.01 + 89.0384 C7H5+ 1 89.0386 -1.96 + 90.034 C6H4N+ 1 90.0338 1.44 + 95.0493 C6H7O+ 1 95.0491 2.02 + 102.0338 C7H4N+ 1 102.0338 -0.09 + 103.0177 C7H3O+ 1 103.0178 -0.91 + 105.0443 C6H5N2+ 1 105.0447 -4.01 + 115.0542 C9H7+ 1 115.0542 -0.08 + 120.0441 C7H6NO+ 1 120.0444 -2.27 + 130.0288 C8H4NO+ 1 130.0287 0.7 + 130.0399 C7H4N3+ 1 130.04 -0.27 + 139.054 C11H7+ 1 139.0542 -1.45 + 150.0458 C12H6+ 1 150.0464 -4.05 + 151.0544 C12H7+ 1 151.0542 0.84 + 152.0618 C12H8+ 1 152.0621 -1.66 + 163.0547 C13H7+ 1 163.0542 2.62 + 165.0699 C13H9+ 1 165.0699 0.22 + 169.0654 C12H9O+ 1 169.0648 3.31 + 177.0576 C13H7N+ 1 177.0573 1.6 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 50.0151 1862270.4 69 + 51.0229 14118836 525 + 53.0387 927360.8 34 + 63.023 876471.1 32 + 65.0386 12164349 452 + 74.015 2613522.2 97 + 75.0229 26855114 999 + 76.0181 1037344.6 38 + 76.0309 741798.2 27 + 77.0386 8745527 325 + 89.0384 3026737.2 112 + 90.034 514742.1 19 + 95.0493 3974365.8 147 + 102.0338 7297853.5 271 + 103.0177 1021195.6 37 + 105.0443 1711688.4 63 + 115.0542 2632832 97 + 120.0441 2544928 94 + 130.0288 833451.1 31 + 130.0399 6218680 231 + 139.054 3929024.8 146 + 150.0458 2856792.2 106 + 151.0544 1457909 54 + 152.0618 2909916.5 108 + 163.0547 6286459.5 233 + 165.0699 22515882 837 + 169.0654 711857.1 26 + 177.0576 1664419.8 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014009.txt b/Eawag/MSBNK-Eawag-EQ10014009.txt new file mode 100644 index 00000000000..902c0c107fa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014009.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ10014009 +RECORD_TITLE: BI-6354; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100140 +CH$NAME: BI-6354 +CH$NAME: 4-(3-Methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide +CH$NAME: 4-(3-methyl-4-oxophthalazin-1-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O2 +CH$EXACT_MASS: 279.100776656 +CH$SMILES: CN1N=C(C2=CC=C(C=C2)C(N)=O)C2=C(C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C16H13N3O2/c1-19-16(21)13-5-3-2-4-12(13)14(18-19)10-6-8-11(9-7-10)15(17)20/h2-9H,1H3,(H2,17,20) +CH$LINK: PUBCHEM CID:946667 +CH$LINK: INCHIKEY LOHKEIFGMCWOKE-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-307 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.698 min +MS$FOCUSED_ION: BASE_PEAK 280.1077 +MS$FOCUSED_ION: PRECURSOR_M/Z 280.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fvi-9400000000-114f257c2b0a42c2f892 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 0.44 + 51.0229 C4H3+ 1 51.0229 -0.69 + 53.0386 C4H5+ 1 53.0386 -0.25 + 63.0229 C5H3+ 1 63.0229 0.07 + 65.0386 C5H5+ 1 65.0386 -0.27 + 74.0151 C6H2+ 1 74.0151 0.13 + 75.0229 C6H3+ 1 75.0229 -0.22 + 76.0179 C5H2N+ 1 76.0182 -3.34 + 76.0308 C6H4+ 1 76.0308 1.14 + 77.0385 C6H5+ 1 77.0386 -0.9 + 89.0385 C7H5+ 1 89.0386 -0.5 + 95.0493 C6H7O+ 1 95.0491 1.78 + 102.0338 C7H4N+ 1 102.0338 -0.24 + 115.0543 C9H7+ 1 115.0542 0.51 + 120.0443 C7H6NO+ 1 120.0444 -0.62 + 130.0396 C7H4N3+ 1 130.04 -2.73 + 138.0464 C11H6+ 1 138.0464 -0.36 + 139.0541 C11H7+ 1 139.0542 -0.9 + 150.0468 C12H6+ 1 150.0464 2.36 + 152.062 C12H8+ 1 152.0621 -0.05 + 163.0542 C13H7+ 1 163.0542 0.09 + 165.0701 C13H9+ 1 165.0699 1.51 + 169.065 C12H9O+ 1 169.0648 1.41 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 50.0151 4817190.5 177 + 51.0229 16470234 606 + 53.0386 827701 30 + 63.0229 2187972.5 80 + 65.0386 9719357 357 + 74.0151 6155055 226 + 75.0229 27131634 999 + 76.0179 3074017.2 113 + 76.0308 1678335.8 61 + 77.0385 4834035.5 177 + 89.0385 3412722 125 + 95.0493 2159515.5 79 + 102.0338 2297495.8 84 + 115.0543 6407380.5 235 + 120.0443 877578.6 32 + 130.0396 2666274 98 + 138.0464 735015.3 27 + 139.0541 5669804 208 + 150.0468 2401066 88 + 152.062 1601776 58 + 163.0542 8957148 329 + 165.0701 7003160 257 + 169.065 1230949.4 45 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014501.txt b/Eawag/MSBNK-Eawag-EQ10014501.txt new file mode 100644 index 00000000000..c5a4a71fc3f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014501.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10014501 +RECORD_TITLE: BI-5525; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100145 +CH$NAME: BI-5525 +CH$NAME: (4S)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:90311548 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.612 min +MS$FOCUSED_ION: BASE_PEAK 513.1743 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0904000000-c9b1bfee181af49a2d70 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.0601 C5H8NO+ 2 98.06 0.56 + 141.0658 C6H9N2O2+ 1 141.0659 -0.25 + 142.0693 CH10N4O4+ 1 142.0697 -2.21 + 355.1048 C20H14F3N2O+ 2 355.1053 -1.43 + 398.1113 C26H16F2O2+ 4 398.1113 0.15 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 98.0601 1447487 19 + 141.0658 75563456 999 + 142.0693 1578956.5 20 + 355.1048 4554669 60 + 398.1113 32051520 423 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014502.txt b/Eawag/MSBNK-Eawag-EQ10014502.txt new file mode 100644 index 00000000000..eabadbb5dfb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014502.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10014502 +RECORD_TITLE: BI-5525; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100145 +CH$NAME: BI-5525 +CH$NAME: (4S)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:90311548 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.612 min +MS$FOCUSED_ION: BASE_PEAK 513.1743 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-1904000000-c65030c0b42d200ba32f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.51 + 98.0601 C5H8NO+ 2 98.06 0.4 + 141.0659 C6H9N2O2+ 1 141.0659 0.18 + 142.069 CH10N4O4+ 2 142.0697 -4.57 + 252.0626 C13H9F3NO+ 3 252.0631 -1.94 + 355.1057 C20H14F3N2O+ 2 355.1053 1.24 + 356.1084 C23H15FNO2+ 6 356.1081 0.66 + 398.1115 C26H16F2O2+ 4 398.1113 0.53 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0543 1515002.6 12 + 98.0601 19562082 159 + 141.0659 122329560 999 + 142.069 1268448.2 10 + 252.0626 1485372.2 12 + 355.1057 26827766 219 + 356.1084 1288569.2 10 + 398.1115 38239184 312 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014503.txt b/Eawag/MSBNK-Eawag-EQ10014503.txt new file mode 100644 index 00000000000..724ad75c601 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014503.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10014503 +RECORD_TITLE: BI-5525; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100145 +CH$NAME: BI-5525 +CH$NAME: (4S)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:90311548 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.612 min +MS$FOCUSED_ION: BASE_PEAK 513.1743 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0k97-9743000000-4cfa2b113fb2206ee879 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.1 + 69.9924 C2NO2+ 1 69.9924 0.54 + 70.065 C4H8N+ 1 70.0651 -1.88 + 87.019 C2H3N2O2+ 1 87.0189 1.44 + 98.06 C5H8NO+ 2 98.06 -0.06 + 99.0189 C3H3N2O2+ 1 99.0189 0.3 + 99.0635 H9N3O3+ 1 99.0638 -3.64 + 116.0709 C5H10NO2+ 2 116.0706 2.42 + 141.0658 C6H9N2O2+ 1 141.0659 -0.04 + 142.0693 CH10N4O4+ 1 142.0697 -2.43 + 211.0869 C13H11N2O+ 2 211.0866 1.53 + 213.0268 C9H4F3N2O+ 2 213.027 -1.08 + 252.0632 C13H9F3NO+ 3 252.0631 0.3 + 295.0692 C14H10F3N2O2+ 2 295.0689 0.91 + 313.094 C18H12F3N2+ 2 313.0947 -2.42 + 327.1117 C19H14F3N2+ 2 327.1104 4.08 + 355.1056 C20H14F3N2O+ 2 355.1053 0.81 + 356.1086 C23H15FNO2+ 5 356.1081 1.26 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 55.0542 7160118 122 + 69.9924 2068602.4 35 + 70.065 1599670.5 27 + 87.019 1320995.9 22 + 98.06 58158456 991 + 99.0189 877501.6 14 + 99.0635 633534.3 10 + 116.0709 1336676.8 22 + 141.0658 58584768 999 + 142.0693 1268384.5 21 + 211.0869 871278 14 + 213.0268 1735261.5 29 + 252.0632 30582514 521 + 295.0692 942036.7 16 + 313.094 776702.4 13 + 327.1117 806354.1 13 + 355.1056 27579300 470 + 356.1086 1679962.5 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014504.txt b/Eawag/MSBNK-Eawag-EQ10014504.txt new file mode 100644 index 00000000000..9ec72cbd992 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014504.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ10014504 +RECORD_TITLE: BI-5525; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100145 +CH$NAME: BI-5525 +CH$NAME: (4S)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:90311548 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.612 min +MS$FOCUSED_ION: BASE_PEAK 513.1743 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f6t-9240000000-4f6e4de04a76214f80b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.1 + 56.0495 C3H6N+ 1 56.0495 1.3 + 69.9924 C2NO2+ 1 69.9924 0.65 + 70.0651 C4H8N+ 1 70.0651 -0.35 + 87.0189 C2H3N2O2+ 1 87.0189 0.3 + 98.0601 C5H8NO+ 2 98.06 0.33 + 99.0188 C3H3N2O2+ 1 99.0189 -1.32 + 99.0637 H9N3O3+ 1 99.0638 -1.64 + 116.0705 C5H10NO2+ 2 116.0706 -0.6 + 141.0659 C6H9N2O2+ 1 141.0659 0.51 + 160.0373 C7H5F3N+ 2 160.0369 2.78 + 166.0652 C12H8N+ 3 166.0651 0.71 + 167.0717 C6H12FO4+ 2 167.0714 1.79 + 168.0812 C12H10N+ 4 168.0808 2.73 + 188.032 C8H5F3NO+ 2 188.0318 1.32 + 211.0601 C11H8F3N+ 1 211.0603 -0.96 + 213.0272 C9H4F3N2O+ 1 213.027 0.92 + 224.0684 C12H9F3N+ 2 224.0682 0.95 + 252.0632 C13H9F3NO+ 2 252.0631 0.61 + 253.0671 C13H11F2O3+ 4 253.0671 -0.01 + 295.0689 C14H10F3N2O2+ 2 295.0689 0.18 + 312.0865 C18H11F3N2+ 2 312.0869 -1.32 + 327.1107 C19H14F3N2+ 1 327.1104 1 + 335.0998 C17H14F3N2O2+ 2 335.1002 -1.06 + 353.0915 C22H13N2O3+ 2 353.0921 -1.72 + 355.1064 C20H14F3N2O+ 2 355.1053 3.13 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 55.0542 15342474 310 + 56.0495 509437.5 10 + 69.9924 10344119 209 + 70.0651 2768374.2 56 + 87.0189 3019402 61 + 98.0601 49316764 999 + 99.0188 1779808.2 36 + 99.0637 654255.8 13 + 116.0705 965211.3 19 + 141.0659 14891160 301 + 160.0373 1099245.8 22 + 166.0652 1851870.4 37 + 167.0717 319193.2 6 + 168.0812 504535 10 + 188.032 1363332 27 + 211.0601 919804.1 18 + 213.0272 2095490.4 42 + 224.0684 1602730.8 32 + 252.0632 34983896 708 + 253.0671 1683644.4 34 + 295.0689 693566.8 14 + 312.0865 690427.9 13 + 327.1107 769715.3 15 + 335.0998 444607.8 9 + 353.0915 534563.6 10 + 355.1064 2570880.5 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014505.txt b/Eawag/MSBNK-Eawag-EQ10014505.txt new file mode 100644 index 00000000000..8c6a5e1be98 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014505.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10014505 +RECORD_TITLE: BI-5525; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100145 +CH$NAME: BI-5525 +CH$NAME: (4S)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:90311548 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.612 min +MS$FOCUSED_ION: BASE_PEAK 513.1743 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ktb-9130000000-306d426f21af035bd952 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.11 + 56.0132 C2H2NO+ 1 56.0131 1.86 + 56.0496 C3H6N+ 1 56.0495 1.44 + 69.9923 C2NO2+ 1 69.9924 -0.33 + 70.065 C4H8N+ 1 70.0651 -1.99 + 87.019 C2H3N2O2+ 1 87.0189 1.18 + 98.0601 C5H8NO+ 2 98.06 0.17 + 99.0189 C3H3N2O2+ 1 99.0189 0.23 + 115.0543 C9H7+ 2 115.0542 0.71 + 141.066 C6H9N2O2+ 1 141.0659 0.83 + 145.026 C7H4F3+ 1 145.026 0.09 + 153.0571 C6H6FN4+ 2 153.0571 -0.31 + 160.0368 C7H5F3N+ 1 160.0369 -0.17 + 168.0812 C12H10N+ 4 168.0808 2.46 + 173.0322 C7H4F3N2+ 1 173.0321 0.31 + 188.0319 C8H5F3NO+ 1 188.0318 0.83 + 196.037 C10H5F3N+ 2 196.0369 0.79 + 198.0527 C10H7F3N+ 2 198.0525 0.89 + 211.0604 C11H8F3N+ 2 211.0603 0.42 + 213.0273 C9H4F3N2O+ 1 213.027 1.42 + 224.0678 C12H9F3N+ 1 224.0682 -1.44 + 243.0927 C17H11N2+ 2 243.0917 4.11 + 252.0633 C13H9F3NO+ 2 252.0631 0.73 + 253.0674 C13H11F2O3+ 3 253.0671 1.19 + 311.0787 C18H10F3N2+ 2 311.0791 -1.19 + 312.0872 C18H11F3N2+ 1 312.0869 1.03 + 313.0943 C18H12F3N2+ 2 313.0947 -1.25 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 55.0542 20301720 925 + 56.0132 943213.9 42 + 56.0496 341877.7 15 + 69.9923 21924282 999 + 70.065 3762423.2 171 + 87.019 2565028 116 + 98.0601 21792566 992 + 99.0189 1495299.6 68 + 115.0543 578127 26 + 141.066 2781973.8 126 + 145.026 2317172.5 105 + 153.0571 600635.4 27 + 160.0368 4280409 195 + 168.0812 512264.2 23 + 173.0322 804403.4 36 + 188.0319 1260252.1 57 + 196.037 797467.9 36 + 198.0527 887863.2 40 + 211.0604 950960.4 43 + 213.0273 914676.9 41 + 224.0678 4309123.5 196 + 243.0927 664526.4 30 + 252.0633 17168084 782 + 253.0674 718194.2 32 + 311.0787 953061.2 43 + 312.0872 824868.9 37 + 313.0943 956926.5 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014506.txt b/Eawag/MSBNK-Eawag-EQ10014506.txt new file mode 100644 index 00000000000..48cc006e667 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014506.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10014506 +RECORD_TITLE: BI-5525; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100145 +CH$NAME: BI-5525 +CH$NAME: (4S)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:90311548 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.612 min +MS$FOCUSED_ION: BASE_PEAK 513.1743 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-066r-9310000000-7666b2734289bbc70db0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.03 + 56.0131 C2H2NO+ 1 56.0131 0.02 + 69.9924 C2NO2+ 1 69.9924 0.11 + 70.065 C4H8N+ 1 70.0651 -1.12 + 87.0191 C2H3N2O2+ 1 87.0189 1.97 + 98.06 C5H8NO+ 2 98.06 -0.22 + 99.0191 C3H3N2O2+ 1 99.0189 1.54 + 115.0543 C9H7+ 2 115.0542 0.51 + 116.0494 C8H6N+ 2 116.0495 -0.24 + 128.0497 C9H6N+ 2 128.0495 1.57 + 139.0544 C11H7+ 2 139.0542 1.19 + 140.0306 C7H4F2N+ 2 140.0306 -0.32 + 140.0495 C10H6N+ 2 140.0495 0.12 + 145.0261 C7H4F3+ 1 145.026 0.72 + 154.0656 C3H8F2N4O+ 4 154.0661 -2.76 + 160.0368 C7H5F3N+ 1 160.0369 -0.17 + 166.0654 C12H8N+ 3 166.0651 1.81 + 167.0721 C6H12FO4+ 2 167.0714 3.89 + 173.0326 C7H4F3N2+ 1 173.0321 3.04 + 196.0366 C10H5F3N+ 1 196.0369 -1.54 + 198.0527 C10H7F3N+ 2 198.0525 0.97 + 211.0607 C11H8F3N+ 2 211.0603 1.65 + 224.0688 C12H9F3N+ 2 224.0682 2.79 + 243.0916 C17H11N2+ 1 243.0917 -0.35 + 252.0631 C13H9F3NO+ 3 252.0631 0.06 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 55.0542 21698328 635 + 56.0131 1698021.8 49 + 69.9924 34122744 999 + 70.065 3007498.8 88 + 87.0191 2416875.5 70 + 98.06 7178820.5 210 + 99.0191 611348.7 17 + 115.0543 1183745.1 34 + 116.0494 970469.5 28 + 128.0497 1368398.1 40 + 139.0544 770051.4 22 + 140.0306 1443187.6 42 + 140.0495 3120665 91 + 145.0261 5366214.5 157 + 154.0656 939262.2 27 + 160.0368 4637398.5 135 + 166.0654 2602312.2 76 + 167.0721 435230.8 12 + 173.0326 924653.4 27 + 196.0366 2627757 76 + 198.0527 735680.2 21 + 211.0607 971144.6 28 + 224.0688 4711529 137 + 243.0916 1174490.1 34 + 252.0631 6686173.5 195 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014507.txt b/Eawag/MSBNK-Eawag-EQ10014507.txt new file mode 100644 index 00000000000..6fad6a259df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014507.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10014507 +RECORD_TITLE: BI-5525; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100145 +CH$NAME: BI-5525 +CH$NAME: (4S)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:90311548 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.612 min +MS$FOCUSED_ION: BASE_PEAK 513.1743 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9300000000-4d35a7d2315ff8c03a03 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.24 + 56.013 C2H2NO+ 1 56.0131 -1.88 + 69.9923 C2NO2+ 1 69.9924 -0.11 + 75.0232 C6H3+ 1 75.0229 3.64 + 87.019 C2H3N2O2+ 1 87.0189 1.62 + 89.0387 C7H5+ 2 89.0386 1.3 + 95.029 C6H4F+ 2 95.0292 -1.46 + 116.0495 C8H6N+ 2 116.0495 -0.11 + 123.0356 C6H4FN2+ 1 123.0353 2.1 + 125.0197 C7H3F2+ 2 125.0197 -0.65 + 127.0539 C5H6FN3+ 2 127.054 -0.84 + 128.0495 C9H6N+ 2 128.0495 -0.1 + 133.0262 C6H4F3+ 1 133.026 1.92 + 139.0542 C11H7+ 2 139.0542 -0.02 + 141.0265 C6H3F2N2+ 2 141.0259 4.26 + 145.026 C7H4F3+ 1 145.026 0.3 + 153.0569 C6H6FN4+ 2 153.0571 -1.4 + 154.0654 C3H8F2N4O+ 3 154.0661 -4.24 + 160.0374 C7H5F3N+ 2 160.0369 3.64 + 166.0655 C12H8N+ 4 166.0651 2.18 + 176.0308 C10H4F2N+ 2 176.0306 0.81 + 196.0375 C10H5F3N+ 2 196.0369 3.05 + 224.0687 C12H9F3N+ 2 224.0682 2.24 + 242.0851 C14H11FN2O+ 2 242.085 0.65 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 55.0542 10335282 244 + 56.013 2070928.2 49 + 69.9923 42211592 999 + 75.0232 639866.1 15 + 87.019 525300.9 12 + 89.0387 481272.2 11 + 95.029 462022.5 10 + 116.0495 1244651.8 29 + 123.0356 706231.3 16 + 125.0197 521863.6 12 + 127.0539 414505.2 9 + 128.0495 1152965.5 27 + 133.0262 726700.9 17 + 139.0542 1618376.9 38 + 141.0265 459958.7 10 + 145.026 6506678 153 + 153.0569 767139 18 + 154.0654 1826906 43 + 160.0374 813952.5 19 + 166.0655 847933.2 20 + 176.0308 1900353.2 44 + 196.0375 1530501.9 36 + 224.0687 706764.1 16 + 242.0851 785701.6 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014508.txt b/Eawag/MSBNK-Eawag-EQ10014508.txt new file mode 100644 index 00000000000..190eb09d209 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014508.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10014508 +RECORD_TITLE: BI-5525; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100145 +CH$NAME: BI-5525 +CH$NAME: (4S)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:90311548 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.612 min +MS$FOCUSED_ION: BASE_PEAK 513.1743 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9200000000-1647ebd209b90acdf027 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.86 + 56.0132 C2H2NO+ 1 56.0131 1.11 + 63.0229 C5H3+ 2 63.0229 -0.05 + 68.9946 CF3+ 1 68.9947 -0.39 + 69.9924 C2NO2+ 1 69.9924 0 + 75.0042 C3HF2+ 1 75.0041 0.98 + 75.0229 C6H3+ 2 75.0229 -0.32 + 83.0293 C5H4F+ 2 83.0292 1.69 + 89.0387 C7H5+ 2 89.0386 1.55 + 95.0291 C6H4F+ 2 95.0292 -0.41 + 95.0493 C6H7O+ 2 95.0491 2.02 + 113.0389 C9H5+ 2 113.0386 2.86 + 115.0544 C9H7+ 2 115.0542 1.51 + 123.0353 C6H4FN2+ 1 123.0353 -0.19 + 125.0197 C7H3F2+ 2 125.0197 -0.47 + 126.0467 C10H6+ 2 126.0464 1.98 + 127.0538 C5H6FN3+ 2 127.054 -1.86 + 139.0546 C11H7+ 3 139.0542 2.72 + 140.0495 C10H6N+ 2 140.0495 0.23 + 141.026 C6H3F2N2+ 1 141.0259 0.69 + 145.026 C7H4F3+ 1 145.026 0.09 + 154.0654 C3H8F2N4O+ 3 154.0661 -4.44 + 176.031 C10H4F2N+ 3 176.0306 2.28 + 241.0759 C17H9N2+ 1 241.076 -0.64 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 55.0543 2946710.2 57 + 56.0132 1733862.4 33 + 63.0229 1765231.6 34 + 68.9946 618506.8 12 + 69.9924 51026416 999 + 75.0042 898627.9 17 + 75.0229 4004943 78 + 83.0293 585839.9 11 + 89.0387 2452318 48 + 95.0291 1005972.9 19 + 95.0493 722336.7 14 + 113.0389 3636958.8 71 + 115.0544 1819541.9 35 + 123.0353 1339622.1 26 + 125.0197 1172779.8 22 + 126.0467 508992.9 9 + 127.0538 595274.8 11 + 139.0546 1374493.4 26 + 140.0495 4672653 91 + 141.026 867123.3 16 + 145.026 3448670.2 67 + 154.0654 938764.8 18 + 176.031 721582.1 14 + 241.0759 371277 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014509.txt b/Eawag/MSBNK-Eawag-EQ10014509.txt new file mode 100644 index 00000000000..9316cc776e5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014509.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10014509 +RECORD_TITLE: BI-5525; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100145 +CH$NAME: BI-5525 +CH$NAME: (4S)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:90311548 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-545 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.612 min +MS$FOCUSED_ION: BASE_PEAK 513.1743 +MS$FOCUSED_ION: PRECURSOR_M/Z 513.1744 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-4d8d4e12882a767ff91f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 1.97 + 56.013 C2H2NO+ 1 56.0131 -1.34 + 63.0229 C5H3+ 2 63.0229 0.01 + 68.9947 CF3+ 1 68.9947 1.16 + 69.9924 C2NO2+ 1 69.9924 0 + 75.0041 C3HF2+ 1 75.0041 0.27 + 75.0229 C6H3+ 2 75.0229 0.08 + 83.0292 C5H4F+ 2 83.0292 0.13 + 89.0387 C7H5+ 2 89.0386 1.64 + 95.0294 C6H4F+ 1 95.0292 3.04 + 95.0491 C6H7O+ 2 95.0491 -0.14 + 113.0389 C9H5+ 2 113.0386 3.2 + 114.034 C8H4N+ 2 114.0338 1.2 + 115.0545 C9H7+ 2 115.0542 2.44 + 123.0356 C6H4FN2+ 1 123.0353 2.16 + 125.02 C7H3F2+ 2 125.0197 1.85 + 126.0464 C10H6+ 2 126.0464 0.22 + 139.0544 C11H7+ 2 139.0542 1.52 + 140.0496 C10H6N+ 2 140.0495 1.1 + 145.026 C7H4F3+ 1 145.026 0.2 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 55.0543 429440.4 9 + 56.013 936178.2 21 + 63.0229 3919716.5 91 + 68.9947 705815.6 16 + 69.9924 42970256 999 + 75.0041 1315974.4 30 + 75.0229 6922872 160 + 83.0292 662888.6 15 + 89.0387 2404852.5 55 + 95.0294 744719.1 17 + 95.0491 789126.9 18 + 113.0389 2850107.8 66 + 114.034 607233.2 14 + 115.0545 1176872.2 27 + 123.0356 973770 22 + 125.02 903284.7 21 + 126.0464 529739.8 12 + 139.0544 346841.4 8 + 140.0496 1574919.8 36 + 145.026 580763.3 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014551.txt b/Eawag/MSBNK-Eawag-EQ10014551.txt new file mode 100644 index 00000000000..20ce3212bbe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014551.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10014551 +RECORD_TITLE: BI-5525; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100145 +CH$NAME: BI-5525 +CH$NAME: (4S)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:90311548 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-543 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.622 min +MS$FOCUSED_ION: BASE_PEAK 557.1652 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.1599 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-243071f88bfc3aabcced +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 353.0906 C20H12F3N2O- 2 353.0907 -0.38 + 354.0938 C18H12F2N4O2- 6 354.0934 1.16 + 396.0965 C23H15F3O3- 4 396.0979 -3.35 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 353.0906 2798838.5 999 + 354.0938 168649.2 60 + 396.0965 92561.5 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014552.txt b/Eawag/MSBNK-Eawag-EQ10014552.txt new file mode 100644 index 00000000000..145cc8756de --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014552.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10014552 +RECORD_TITLE: BI-5525; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100145 +CH$NAME: BI-5525 +CH$NAME: (4S)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:90311548 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-543 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.622 min +MS$FOCUSED_ION: BASE_PEAK 557.1652 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.1599 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-0a5459559339b0007129 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0349 C7H4N- 2 102.0349 0.14 + 222.0535 C12H7F3N- 1 222.0536 -0.65 + 250.0486 C13H7F3NO- 2 250.0485 0.5 + 300.064 C17H9F3NO- 4 300.0642 -0.43 + 325.0959 C19H12F3N2- 1 325.0958 0.19 + 353.0905 C20H12F3N2O- 2 353.0907 -0.55 + 354.0937 C18H12F2N4O2- 6 354.0934 0.99 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 102.0349 175064.7 92 + 222.0535 170031 89 + 250.0486 6654.3 3 + 300.064 40921.8 21 + 325.0959 107796 56 + 353.0905 1896505 999 + 354.0937 126612.5 66 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014553.txt b/Eawag/MSBNK-Eawag-EQ10014553.txt new file mode 100644 index 00000000000..304f369c32d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014553.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10014553 +RECORD_TITLE: BI-5525; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100145 +CH$NAME: BI-5525 +CH$NAME: (4S)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:90311548 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-543 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.622 min +MS$FOCUSED_ION: BASE_PEAK 557.1652 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.1599 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0936000000-9c11a57f1e872673caae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0349 C7H4N- 2 102.0349 -0.24 + 103.0384 C2H5N3O2- 1 103.0387 -2.81 + 128.0509 C9H6N- 3 128.0506 2.88 + 155.0377 C10H5NO- 2 155.0377 0.13 + 156.0458 C10H6NO- 3 156.0455 1.91 + 160.0381 C7H5F3N- 1 160.038 1.07 + 182.0614 C12H8NO- 4 182.0611 1.67 + 184.038 C9H5F3N- 1 184.038 0.34 + 202.0473 C12H6F2N- 2 202.0474 -0.22 + 222.0536 C12H7F3N- 1 222.0536 -0.16 + 240.0641 C12H9F3NO- 3 240.0642 -0.12 + 250.0488 C13H7F3NO- 2 250.0485 1.23 + 300.0643 C17H9F3NO- 4 300.0642 0.49 + 309.0641 C18H8F3N2- 2 309.0645 -1.26 + 323.0816 C19H10F3N2- 2 323.0802 4.32 + 325.0961 C19H12F3N2- 1 325.0958 0.85 + 335.0805 C20H10F3N2- 1 335.0802 0.93 + 337.0592 C19H8F3N2O- 2 337.0594 -0.66 + 351.074 C20H10F3N2O- 3 351.0751 -3.01 + 352.0826 C20H11F3N2O- 2 352.0829 -0.96 + 353.0905 C20H12F3N2O- 2 353.0907 -0.55 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 102.0349 771914.4 999 + 103.0384 16211.2 20 + 128.0509 11262.9 14 + 155.0377 43061.6 55 + 156.0458 61642.9 79 + 160.0381 16592.9 21 + 182.0614 14108.5 18 + 184.038 14022.3 18 + 202.0473 11679.4 15 + 222.0536 296773.4 384 + 240.0641 13343.3 17 + 250.0488 26184.3 33 + 300.0643 47263.5 61 + 309.0641 81058.6 104 + 323.0816 27640.3 35 + 325.0961 160044.5 207 + 335.0805 21491.7 27 + 337.0592 9147.8 11 + 351.074 10199.1 13 + 352.0826 16343.3 21 + 353.0905 266753 345 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014554.txt b/Eawag/MSBNK-Eawag-EQ10014554.txt new file mode 100644 index 00000000000..6a1a2ef1fab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014554.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10014554 +RECORD_TITLE: BI-5525; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100145 +CH$NAME: BI-5525 +CH$NAME: (4S)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:90311548 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-543 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.622 min +MS$FOCUSED_ION: BASE_PEAK 557.1652 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.1599 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0912000000-4dc0b3eba5cb80c70978 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0349 C7H4N- 2 102.0349 -0.39 + 103.0383 C2H5N3O2- 1 103.0387 -4.14 + 128.0507 C9H6N- 2 128.0506 1.33 + 155.038 C10H5NO- 3 155.0377 2.19 + 156.0455 C10H6NO- 2 156.0455 0.24 + 182.0612 C12H8NO- 3 182.0611 0.42 + 184.0375 C9H5F3N- 1 184.038 -2.56 + 222.0535 C12H7F3N- 1 222.0536 -0.51 + 309.0641 C18H8F3N2- 2 309.0645 -1.16 + 323.0802 C19H10F3N2- 1 323.0802 0.17 + 325.0964 C19H12F3N2- 1 325.0958 1.79 + 337.0602 C19H8F3N2O- 1 337.0594 2.24 + 351.0762 C20H10F3N2O- 2 351.0751 3.07 + 352.084 C20H11F3N2O- 2 352.0829 3.21 + 353.0918 C20H12F3N2O- 2 353.0907 3.08 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 102.0349 805305.7 999 + 103.0383 11365.5 14 + 128.0507 37423 46 + 155.038 27587.7 34 + 156.0455 41743.3 51 + 182.0612 17077.7 21 + 184.0375 14463 17 + 222.0535 129711.9 160 + 309.0641 139436.6 172 + 323.0802 26279.4 32 + 325.0964 28371.5 35 + 337.0602 23820 29 + 351.0762 16046.8 19 + 352.084 9147.1 11 + 353.0918 11855.3 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014555.txt b/Eawag/MSBNK-Eawag-EQ10014555.txt new file mode 100644 index 00000000000..a8818be0428 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014555.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10014555 +RECORD_TITLE: BI-5525; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100145 +CH$NAME: BI-5525 +CH$NAME: (4S)-4-(4-cyanophenyl)-N-(2-hydroxy-2-methylpropyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H23F3N4O4 +CH$EXACT_MASS: 512.167139876 +CH$SMILES: CC(C)(O)CNC(=O)N1[C@H](C2=C(CCC2=O)N(C1=O)C1=CC=CC(=C1)C(F)(F)F)C1=CC=C(C=C1)C#N +CH$IUPAC: InChI=1S/C26H23F3N4O4/c1-25(2,37)14-31-23(35)33-22(16-8-6-15(13-30)7-9-16)21-19(10-11-20(21)34)32(24(33)36)18-5-3-4-17(12-18)26(27,28)29/h3-9,12,22,37H,10-11,14H2,1-2H3,(H,31,35)/t22-/m0/s1 +CH$LINK: PUBCHEM CID:90311548 +CH$LINK: INCHIKEY DOVSNSDMRJVTMR-QFIPXVFZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-543 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.622 min +MS$FOCUSED_ION: BASE_PEAK 557.1652 +MS$FOCUSED_ION: PRECURSOR_M/Z 511.1599 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0902000000-9ef2337c8c4984fc43d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0349 C7H4N- 2 102.0349 -0.31 + 128.0506 C9H6N- 2 128.0506 0.02 + 156.0455 C10H6NO- 2 156.0455 0.15 + 202.0473 C12H6F2N- 2 202.0474 -0.15 + 222.0539 C12H7F3N- 2 222.0536 1.42 + 309.0641 C18H8F3N2- 2 309.0645 -1.46 + 323.0818 C19H10F3N2- 2 323.0802 4.98 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 102.0349 616455.6 999 + 128.0506 38575.2 62 + 156.0455 9135.9 14 + 202.0473 41232.3 66 + 222.0539 26725.8 43 + 309.0641 137704.2 223 + 323.0818 17275.7 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014601.txt b/Eawag/MSBNK-Eawag-EQ10014601.txt new file mode 100644 index 00000000000..cb3a2770583 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014601.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10014601 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-409 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.214 min +MS$FOCUSED_ION: BASE_PEAK 380.2581 +MS$FOCUSED_ION: PRECURSOR_M/Z 380.2584 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0009000000-0e3c0cdec8bd080e0995 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 380.2584 C25H34NO2+ 1 380.2584 -0.12 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 380.2584 2051363840 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014602.txt b/Eawag/MSBNK-Eawag-EQ10014602.txt new file mode 100644 index 00000000000..15d8e52b6e6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014602.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10014602 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-409 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.214 min +MS$FOCUSED_ION: BASE_PEAK 380.2581 +MS$FOCUSED_ION: PRECURSOR_M/Z 380.2584 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0009000000-d66cd0c7a2daa057a82b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0538 C7H7+ 1 91.0542 -4.94 + 244.1699 C16H22NO+ 1 244.1696 1.13 + 272.2009 C18H26NO+ 1 272.2009 -0.13 + 288.1961 C18H26NO2+ 1 288.1958 1.04 + 380.2583 C25H34NO2+ 1 380.2584 -0.2 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 91.0538 12172578 8 + 244.1699 12830025 8 + 272.2009 88870256 59 + 288.1961 12379589 8 + 380.2583 1495928448 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014603.txt b/Eawag/MSBNK-Eawag-EQ10014603.txt new file mode 100644 index 00000000000..4c18f5304fd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014603.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10014603 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-409 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.214 min +MS$FOCUSED_ION: BASE_PEAK 380.2581 +MS$FOCUSED_ION: PRECURSOR_M/Z 380.2584 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-008c-4296000000-d67145ea6e3b036622ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.99 + 72.0807 C4H10N+ 1 72.0808 -1.61 + 86.0599 C4H8NO+ 1 86.06 -1.28 + 86.0964 C5H12N+ 1 86.0964 -0.5 + 91.0542 C7H7+ 1 91.0542 -0.41 + 145.065 C10H9O+ 1 145.0648 1.38 + 159.0805 C11H11O+ 1 159.0804 0.59 + 173.0957 C12H13O+ 1 173.0961 -2.26 + 187.1117 C13H15O+ 1 187.1117 -0.12 + 189.1272 C13H17O+ 1 189.1274 -0.97 + 244.1694 C16H22NO+ 1 244.1696 -0.8 + 272.2009 C18H26NO+ 1 272.2009 0.09 + 288.1959 C18H26NO2+ 1 288.1958 0.19 + 380.2584 C25H34NO2+ 1 380.2584 -0.04 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 70.065 19167714 39 + 72.0807 29014692 59 + 86.0599 7216705 14 + 86.0964 84257344 171 + 91.0542 210216416 427 + 145.065 8440229 17 + 159.0805 50781520 103 + 173.0957 13060257 26 + 187.1117 85117424 173 + 189.1272 9817707 19 + 244.1694 184941024 376 + 272.2009 385045984 783 + 288.1959 64367968 131 + 380.2584 490707104 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014604.txt b/Eawag/MSBNK-Eawag-EQ10014604.txt new file mode 100644 index 00000000000..59ec838bd1e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014604.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10014604 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-409 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.214 min +MS$FOCUSED_ION: BASE_PEAK 380.2581 +MS$FOCUSED_ION: PRECURSOR_M/Z 380.2584 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9440000000-a26dddf8eb46eb177762 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.51 + 58.0651 C3H8N+ 1 58.0651 -0.39 + 69.0698 C5H9+ 1 69.0699 -0.9 + 70.0651 C4H8N+ 1 70.0651 -0.68 + 72.0807 C4H10N+ 1 72.0808 -0.44 + 84.0807 C5H10N+ 1 84.0808 -0.77 + 86.0602 C4H8NO+ 1 86.06 1.38 + 86.0964 C5H12N+ 1 86.0964 -0.58 + 91.0542 C7H7+ 1 91.0542 -0.5 + 131.0859 C10H11+ 1 131.0855 2.47 + 133.0647 C9H9O+ 1 133.0648 -0.8 + 145.0648 C10H9O+ 1 145.0648 -0.09 + 147.0803 C10H11O+ 1 147.0804 -1.1 + 159.0804 C11H11O+ 1 159.0804 -0.47 + 161.0955 C11H13O+ 1 161.0961 -3.85 + 172.0881 C12H12O+ 1 172.0883 -1.22 + 173.096 C12H13O+ 1 173.0961 -0.41 + 187.1117 C13H15O+ 1 187.1117 -0.2 + 189.1281 C13H17O+ 1 189.1274 3.55 + 244.1695 C16H22NO+ 1 244.1696 -0.37 + 272.201 C18H26NO+ 1 272.2009 0.31 + 288.1967 C18H26NO2+ 1 288.1958 3.26 + 380.2592 C25H34NO2+ 1 380.2584 2.21 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 57.0698 8423810 19 + 58.0651 22699860 53 + 69.0698 6900505 16 + 70.0651 40943128 96 + 72.0807 37405572 88 + 84.0807 9628644 22 + 86.0602 6492757.5 15 + 86.0964 108814432 256 + 91.0542 423011808 999 + 131.0859 8255887 19 + 133.0647 11651091 27 + 145.0648 17123768 40 + 147.0803 22035608 52 + 159.0804 101526104 239 + 161.0955 3897504.2 9 + 172.0881 26971674 63 + 173.096 27079404 63 + 187.1117 113314264 267 + 189.1281 5327184 12 + 244.1695 198744176 469 + 272.201 95662024 225 + 288.1967 24877472 58 + 380.2592 20237554 47 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014605.txt b/Eawag/MSBNK-Eawag-EQ10014605.txt new file mode 100644 index 00000000000..bd2ef5b11be --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014605.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10014605 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-409 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.214 min +MS$FOCUSED_ION: BASE_PEAK 380.2581 +MS$FOCUSED_ION: PRECURSOR_M/Z 380.2584 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9500000000-23bcf82a0c9b56ed809f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.6 + 56.0495 C3H6N+ 1 56.0495 -0.2 + 57.0697 C4H9+ 1 57.0699 -2.25 + 58.0651 C3H8N+ 1 58.0651 0.27 + 65.0387 C5H5+ 1 65.0386 1.14 + 69.0698 C5H9+ 1 69.0699 -0.79 + 70.0651 C4H8N+ 1 70.0651 0.08 + 72.0809 C4H10N+ 1 72.0808 1.15 + 84.0807 C5H10N+ 1 84.0808 -1.32 + 86.0965 C5H12N+ 1 86.0964 0.66 + 91.0542 C7H7+ 1 91.0542 -0.33 + 107.0491 C7H7O+ 1 107.0491 -0.46 + 131.0853 C10H11+ 1 131.0855 -1.95 + 141.0701 C11H9+ 1 141.0699 1.3 + 144.0571 C10H8O+ 1 144.057 1.06 + 145.0649 C10H9O+ 1 145.0648 0.85 + 145.1014 C11H13+ 1 145.1012 1.53 + 147.0803 C10H11O+ 1 147.0804 -0.89 + 158.0726 C11H10O+ 1 158.0726 -0.2 + 159.0805 C11H11O+ 1 159.0804 0.59 + 159.1166 C12H15+ 1 159.1168 -1.39 + 161.096 C11H13O+ 1 161.0961 -0.62 + 169.1014 C13H13+ 1 169.1012 1.54 + 172.0882 C12H12O+ 1 172.0883 -0.16 + 173.096 C12H13O+ 1 173.0961 -0.5 + 187.1117 C13H15O+ 1 187.1117 -0.36 + 244.1698 C16H22NO+ 1 244.1696 0.7 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 55.0541 3021735.5 6 + 56.0495 7774610 15 + 57.0697 7213660 14 + 58.0651 33502060 67 + 65.0387 9553228 19 + 69.0698 6919252 13 + 70.0651 42876136 85 + 72.0809 19559578 39 + 84.0807 6632511.5 13 + 86.0965 44282460 88 + 91.0542 498495296 999 + 107.0491 5380420.5 10 + 131.0853 23560578 47 + 141.0701 9193221 18 + 144.0571 9805113 19 + 145.0649 22909806 45 + 145.1014 9013094 18 + 147.0803 18704026 37 + 158.0726 12575853 25 + 159.0805 72748328 145 + 159.1166 27083614 54 + 161.096 4569187.5 9 + 169.1014 5858343.5 11 + 172.0882 66909596 134 + 173.096 22636068 45 + 187.1117 73088984 146 + 244.1698 65987820 132 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014606.txt b/Eawag/MSBNK-Eawag-EQ10014606.txt new file mode 100644 index 00000000000..d4067b15561 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014606.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10014606 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-409 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.214 min +MS$FOCUSED_ION: BASE_PEAK 380.2581 +MS$FOCUSED_ION: PRECURSOR_M/Z 380.2584 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9400000000-6982d1bcdd779a317b93 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.18 + 56.0494 C3H6N+ 1 56.0495 -1.29 + 57.0699 C4H9+ 1 57.0699 1.16 + 58.0651 C3H8N+ 1 58.0651 -0.19 + 65.0385 C5H5+ 1 65.0386 -1.2 + 69.0698 C5H9+ 1 69.0699 -0.46 + 70.0651 C4H8N+ 1 70.0651 -0.57 + 72.0807 C4H10N+ 1 72.0808 -0.65 + 84.0807 C5H10N+ 1 84.0808 -0.5 + 86.0963 C5H12N+ 1 86.0964 -1.29 + 91.0542 C7H7+ 1 91.0542 -0.16 + 105.0699 C8H9+ 1 105.0699 0.37 + 107.0492 C7H7O+ 1 107.0491 0.33 + 115.0546 C9H7+ 1 115.0542 3.3 + 117.0699 C9H9+ 1 117.0699 0.01 + 129.0701 C10H9+ 1 129.0699 1.67 + 131.0494 C9H7O+ 1 131.0491 1.84 + 131.0855 C10H11+ 1 131.0855 -0.44 + 133.0651 C9H9O+ 1 133.0648 2.18 + 141.0701 C11H9+ 1 141.0699 1.52 + 144.057 C10H8O+ 1 144.057 0 + 144.0932 C11H12+ 1 144.0934 -0.91 + 145.0644 C10H9O+ 1 145.0648 -2.51 + 145.1011 C11H13+ 1 145.1012 -0.47 + 158.0727 C11H10O+ 1 158.0726 0.38 + 159.0805 C11H11O+ 1 159.0804 0.2 + 159.1166 C12H15+ 1 159.1168 -1.58 + 169.1007 C13H13+ 1 169.1012 -2.61 + 171.0804 C12H11O+ 1 171.0804 -0.09 + 172.0882 C12H12O+ 1 172.0883 -0.43 + 173.0961 C12H13O+ 1 173.0961 -0.23 + 187.1115 C13H15O+ 1 187.1117 -1.18 + 244.1699 C16H22NO+ 1 244.1696 1.26 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 55.0542 7901341.5 13 + 56.0494 11882854 20 + 57.0699 6626427.5 11 + 58.0651 39399844 66 + 65.0385 26106892 44 + 69.0698 5266831.5 8 + 70.0651 32539806 55 + 72.0807 12240300 20 + 84.0807 4728901 8 + 86.0963 17654458 30 + 91.0542 587858304 999 + 105.0699 8957173 15 + 107.0492 9413909 15 + 115.0546 8778182 14 + 117.0699 9357401 15 + 129.0701 10701517 18 + 131.0494 5668335 9 + 131.0855 29604924 50 + 133.0651 8461574 14 + 141.0701 13609441 23 + 144.057 26659892 45 + 144.0932 6099559 10 + 145.0644 24089292 40 + 145.1011 8298033 14 + 158.0727 18882664 32 + 159.0805 46049132 78 + 159.1166 27520700 46 + 169.1007 7674854.5 13 + 171.0804 4920805.5 8 + 172.0882 85713144 145 + 173.0961 12916810 21 + 187.1115 24396890 41 + 244.1699 10901239 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014607.txt b/Eawag/MSBNK-Eawag-EQ10014607.txt new file mode 100644 index 00000000000..10aa3cd4048 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014607.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ10014607 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-409 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.214 min +MS$FOCUSED_ION: BASE_PEAK 380.2581 +MS$FOCUSED_ION: PRECURSOR_M/Z 380.2584 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9500000000-b7977f722111b10de479 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.94 + 56.0494 C3H6N+ 1 56.0495 -0.47 + 58.0651 C3H8N+ 1 58.0651 0.01 + 63.0229 C5H3+ 1 63.0229 0.19 + 65.0386 C5H5+ 1 65.0386 -0.27 + 70.0651 C4H8N+ 1 70.0651 0.3 + 91.0542 C7H7+ 1 91.0542 -0.33 + 105.0698 C8H9+ 1 105.0699 -0.43 + 107.0492 C7H7O+ 1 107.0491 0.11 + 115.0542 C9H7+ 1 115.0542 -0.08 + 116.0619 C9H8+ 1 116.0621 -0.99 + 117.07 C9H9+ 1 117.0699 0.72 + 127.054 C10H7+ 1 127.0542 -1.93 + 128.0621 C10H8+ 1 128.0621 0.24 + 129.0698 C10H9+ 1 129.0699 -0.46 + 131.049 C9H7O+ 1 131.0491 -0.84 + 131.0858 C10H11+ 1 131.0855 2.24 + 141.0698 C11H9+ 1 141.0699 -0.21 + 143.0852 C11H11+ 1 143.0855 -2.53 + 144.0571 C10H8O+ 1 144.057 0.84 + 144.0935 C11H12+ 1 144.0934 0.78 + 145.0649 C10H9O+ 1 145.0648 0.64 + 153.07 C12H9+ 1 153.0699 0.66 + 157.0648 C11H9O+ 1 157.0648 -0.21 + 158.0724 C11H10O+ 1 158.0726 -1.55 + 159.0803 C11H11O+ 1 159.0804 -0.95 + 171.0808 C12H11O+ 1 171.0804 2.14 + 172.0883 C12H12O+ 1 172.0883 0.46 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 55.0542 3399250 6 + 56.0494 8104214 16 + 58.0651 18587118 37 + 63.0229 3162119.2 6 + 65.0386 115267088 231 + 70.0651 13349490 26 + 91.0542 496446464 999 + 105.0698 11650760 23 + 107.0492 13264293 26 + 115.0542 41746156 84 + 116.0619 12268019 24 + 117.07 7240275.5 14 + 127.054 5034150 10 + 128.0621 22718666 45 + 129.0698 45675608 91 + 131.049 8203525 16 + 131.0858 10209409 20 + 141.0698 14727851 29 + 143.0852 6502227 13 + 144.0571 31418580 63 + 144.0935 10109197 20 + 145.0649 15378282 30 + 153.07 8321108 16 + 157.0648 55702300 112 + 158.0724 13614358 27 + 159.0803 7572051.5 15 + 171.0808 10605742 21 + 172.0883 42321104 85 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014608.txt b/Eawag/MSBNK-Eawag-EQ10014608.txt new file mode 100644 index 00000000000..2ee71355308 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014608.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10014608 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-409 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.214 min +MS$FOCUSED_ION: BASE_PEAK 380.2581 +MS$FOCUSED_ION: PRECURSOR_M/Z 380.2584 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-9500000000-6d2469a3b5e9a33c57f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.02 + 56.0494 C3H6N+ 1 56.0495 -0.47 + 58.0651 C3H8N+ 1 58.0651 0.2 + 63.0229 C5H3+ 1 63.0229 0.25 + 65.0386 C5H5+ 1 65.0386 -0.38 + 70.0653 C4H8N+ 1 70.0651 1.93 + 77.0385 C6H5+ 1 77.0386 -0.61 + 79.0541 C6H7+ 1 79.0542 -2.23 + 91.0542 C7H7+ 1 91.0542 -0.33 + 95.0491 C6H7O+ 1 95.0491 -0.23 + 103.0542 C8H7+ 1 103.0542 -0.18 + 105.0701 C8H9+ 1 105.0699 2.54 + 107.0492 C7H7O+ 1 107.0491 0.33 + 115.0541 C9H7+ 1 115.0542 -1.34 + 116.0615 C9H8+ 1 116.0621 -4.48 + 117.0698 C9H9+ 1 117.0699 -0.65 + 127.0543 C10H7+ 1 127.0542 0.95 + 128.0621 C10H8+ 1 128.0621 0.36 + 129.0701 C10H9+ 1 129.0699 1.55 + 131.0491 C9H7O+ 1 131.0491 -0.49 + 141.0696 C11H9+ 1 141.0699 -2.27 + 143.086 C11H11+ 1 143.0855 3.23 + 144.057 C10H8O+ 1 144.057 0 + 145.0648 C10H9O+ 1 145.0648 0.12 + 153.0698 C12H9+ 1 153.0699 -0.24 + 157.0648 C11H9O+ 1 157.0648 -0.12 + 171.0806 C12H11O+ 1 171.0804 1.16 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 51.0229 4012442.2 13 + 56.0494 5341626.5 17 + 58.0651 7988358 26 + 63.0229 10264522 33 + 65.0386 204383120 666 + 70.0653 4099309.8 13 + 77.0385 10289839 33 + 79.0541 8916471 29 + 91.0542 306322816 999 + 95.0491 5957924 19 + 103.0542 5868773 19 + 105.0701 4741293.5 15 + 107.0492 8824775 28 + 115.0541 71689496 233 + 116.0615 17542524 57 + 117.0698 4927432 16 + 127.0543 10846922 35 + 128.0621 54276548 177 + 129.0701 45194540 147 + 131.0491 10653611 34 + 141.0696 6736050.5 21 + 143.086 5845642 19 + 144.057 14698068 47 + 145.0648 11633126 37 + 153.0698 7879085.5 25 + 157.0648 38316544 124 + 171.0806 9160084 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014609.txt b/Eawag/MSBNK-Eawag-EQ10014609.txt new file mode 100644 index 00000000000..c7a3fcf3942 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014609.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10014609 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-409 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.214 min +MS$FOCUSED_ION: BASE_PEAK 380.2581 +MS$FOCUSED_ION: PRECURSOR_M/Z 380.2584 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9500000000-17b16f21cff0eb1795e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.03 + 56.0495 C3H6N+ 1 56.0495 -0.2 + 63.023 C5H3+ 1 63.0229 1.04 + 65.0386 C5H5+ 1 65.0386 -0.03 + 77.0386 C6H5+ 1 77.0386 0.09 + 79.0543 C6H7+ 1 79.0542 0.76 + 91.0542 C7H7+ 1 91.0542 -0.08 + 95.049 C6H7O+ 1 95.0491 -1.43 + 103.0542 C8H7+ 1 103.0542 -0.47 + 115.0542 C9H7+ 1 115.0542 -0.35 + 116.0621 C9H8+ 1 116.0621 0.06 + 127.0543 C10H7+ 1 127.0542 0.23 + 128.062 C10H8+ 1 128.0621 -0.12 + 129.0695 C10H9+ 1 129.0699 -2.71 + 131.0492 C9H7O+ 1 131.0491 0.68 + 141.0699 C11H9+ 1 141.0699 -0.1 + 145.0648 C10H9O+ 1 145.0648 0.12 + 152.0622 C12H8+ 1 152.0621 1.25 + 157.065 C11H9O+ 1 157.0648 1.34 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 51.023 13361484 54 + 56.0495 3365448.8 13 + 63.023 23284710 95 + 65.0386 244579312 999 + 77.0386 11896468 48 + 79.0543 3502049.8 14 + 91.0542 142279504 581 + 95.049 14296767 58 + 103.0542 10934574 44 + 115.0542 81083376 331 + 116.0621 9281280 37 + 127.0543 9754321 39 + 128.062 83593256 341 + 129.0695 21223812 86 + 131.0492 8738674 35 + 141.0699 6776776 27 + 145.0648 11714215 47 + 152.0622 11145463 45 + 157.065 14467957 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014651.txt b/Eawag/MSBNK-Eawag-EQ10014651.txt new file mode 100644 index 00000000000..427086a2493 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014651.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10014651 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-407 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.225 min +MS$FOCUSED_ION: BASE_PEAK 424.2489 +MS$FOCUSED_ION: PRECURSOR_M/Z 378.2439 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0009000000-b36835a70827fa6c29b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 378.2437 C25H32NO2- 1 378.2439 -0.43 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 378.2437 6087788 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014652.txt b/Eawag/MSBNK-Eawag-EQ10014652.txt new file mode 100644 index 00000000000..6fe3bb6cf62 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014652.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10014652 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-407 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.225 min +MS$FOCUSED_ION: BASE_PEAK 424.2489 +MS$FOCUSED_ION: PRECURSOR_M/Z 378.2439 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0009000000-3e71ed301b3159e3c994 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0499 C7H7O- 1 107.0502 -3.3 + 230.1546 C15H20NO- 1 230.155 -1.92 + 270.1871 C18H24NO- 1 270.1863 2.67 + 378.2438 C25H32NO2- 1 378.2439 -0.27 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 107.0499 17711.8 3 + 230.1546 13436 2 + 270.1871 45157.6 8 + 378.2438 5342905.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014653.txt b/Eawag/MSBNK-Eawag-EQ10014653.txt new file mode 100644 index 00000000000..320508041c5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014653.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10014653 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-407 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.225 min +MS$FOCUSED_ION: BASE_PEAK 424.2489 +MS$FOCUSED_ION: PRECURSOR_M/Z 378.2439 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0219000000-bab3b4a32d93d25bea6b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0502 C7H7O- 1 107.0502 -0.52 + 147.0817 C10H11O- 1 147.0815 1.29 + 171.0815 C12H11O- 1 171.0815 -0.01 + 173.0973 C12H13O- 1 173.0972 0.9 + 187.1127 C13H15O- 1 187.1128 -0.67 + 201.1279 C14H17O- 1 201.1285 -2.7 + 230.1552 C15H20NO- 1 230.155 0.73 + 270.1862 C18H24NO- 1 270.1863 -0.6 + 272.2016 C18H26NO- 1 272.202 -1.25 + 348.1967 C23H26NO2- 1 348.1969 -0.52 + 378.2438 C25H32NO2- 1 378.2439 -0.27 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 107.0502 159737.1 54 + 147.0817 15505.5 5 + 171.0815 374284.6 126 + 173.0973 114760.7 38 + 187.1127 29441.4 9 + 201.1279 84035.9 28 + 230.1552 141099.3 47 + 270.1862 254010 86 + 272.2016 36631.7 12 + 348.1967 28761 9 + 378.2438 2946925 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014654.txt b/Eawag/MSBNK-Eawag-EQ10014654.txt new file mode 100644 index 00000000000..93e9ede255e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014654.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10014654 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-407 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.225 min +MS$FOCUSED_ION: BASE_PEAK 424.2489 +MS$FOCUSED_ION: PRECURSOR_M/Z 378.2439 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0912000000-d4b8c008930ab8e610c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0502 C7H7O- 1 107.0502 -0.66 + 144.0575 C10H8O- 1 144.0581 -3.62 + 145.0658 C10H9O- 1 145.0659 -0.84 + 146.0735 C10H10O- 1 146.0737 -1.12 + 147.0813 C10H11O- 1 147.0815 -1.82 + 157.0658 C11H9O- 1 157.0659 -0.43 + 159.0814 C11H11O- 1 159.0815 -0.77 + 171.0815 C12H11O- 1 171.0815 -0.46 + 173.0971 C12H13O- 1 173.0972 -0.59 + 185.0971 C13H13O- 1 185.0972 -0.55 + 186.1051 C13H14O- 1 186.105 0.46 + 187.113 C13H15O- 1 187.1128 0.8 + 201.1281 C14H17O- 1 201.1285 -1.86 + 230.155 C15H20NO- 1 230.155 -0.07 + 270.186 C18H24NO- 1 270.1863 -1.39 + 272.2023 C18H26NO- 1 272.202 1.11 + 348.196 C23H26NO2- 1 348.1969 -2.71 + 378.2438 C25H32NO2- 1 378.2439 -0.27 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 107.0502 123595.3 116 + 144.0575 11415.9 10 + 145.0658 178936.7 169 + 146.0735 34659.9 32 + 147.0813 51744.7 48 + 157.0658 23188.1 21 + 159.0814 12848.9 12 + 171.0815 1055350.4 999 + 173.0971 378675 358 + 185.0971 24257.2 22 + 186.1051 24585.7 23 + 187.113 81528.8 77 + 201.1281 99258.4 93 + 230.155 93278.4 88 + 270.186 95432 90 + 272.2023 10653.5 10 + 348.196 82523.6 78 + 378.2438 377665.7 357 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014655.txt b/Eawag/MSBNK-Eawag-EQ10014655.txt new file mode 100644 index 00000000000..c3a9bfa0095 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014655.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10014655 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-407 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.225 min +MS$FOCUSED_ION: BASE_PEAK 424.2489 +MS$FOCUSED_ION: PRECURSOR_M/Z 378.2439 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-f0fe0762b40c9b0d169a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0502 C7H7O- 1 107.0502 -0.52 + 130.0427 C9H6O- 1 130.0424 2.53 + 143.0499 C10H7O- 1 143.0502 -2.38 + 145.0658 C10H9O- 1 145.0659 -0.31 + 147.0819 C10H11O- 1 147.0815 2.23 + 157.0658 C11H9O- 1 157.0659 -0.53 + 158.0742 C11H10O- 1 158.0737 2.78 + 159.0812 C11H11O- 1 159.0815 -2.01 + 170.0739 C12H10O- 1 170.0737 0.86 + 171.0815 C12H11O- 1 171.0815 -0.01 + 173.0971 C12H13O- 1 173.0972 -0.51 + 185.0971 C13H13O- 1 185.0972 -0.38 + 186.1047 C13H14O- 1 186.105 -1.68 + 187.1136 C13H15O- 1 187.1128 4.22 + 201.1281 C14H17O- 1 201.1285 -1.79 + 230.154 C15H20NO- 1 230.155 -4.37 + 348.1959 C23H26NO2- 1 348.1969 -2.8 + 378.2429 C25H32NO2- 1 378.2439 -2.53 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 107.0502 34219.8 32 + 130.0427 12330.1 11 + 143.0499 17048.5 16 + 145.0658 434280.2 412 + 147.0819 49509.9 47 + 157.0658 45231.9 42 + 158.0742 9982.8 9 + 159.0812 23056.3 21 + 170.0739 32537.8 30 + 171.0815 1051818.8 999 + 173.0971 455413.3 432 + 185.0971 40148.5 38 + 186.1047 17096 16 + 187.1136 52113.1 49 + 201.1281 38929.7 36 + 230.154 16281.7 15 + 348.1959 32810.6 31 + 378.2429 9989.6 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014656.txt b/Eawag/MSBNK-Eawag-EQ10014656.txt new file mode 100644 index 00000000000..ee42391d563 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014656.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10014656 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-407 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.225 min +MS$FOCUSED_ION: BASE_PEAK 424.2489 +MS$FOCUSED_ION: PRECURSOR_M/Z 378.2439 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0900000000-b6faf9e01c1a08baeb42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0422 C9H6O- 1 130.0424 -1.69 + 143.0501 C10H7O- 1 143.0502 -0.89 + 145.0659 C10H9O- 1 145.0659 -0.21 + 147.0814 C10H11O- 1 147.0815 -1.09 + 156.0578 C11H8O- 1 156.0581 -1.53 + 157.0659 C11H9O- 1 157.0659 0.34 + 158.0738 C11H10O- 1 158.0737 0.46 + 159.0814 C11H11O- 1 159.0815 -0.86 + 169.0659 C12H9O- 1 169.0659 0.13 + 171.0815 C12H11O- 1 171.0815 -0.37 + 173.0971 C12H13O- 1 173.0972 -0.77 + 185.0968 C13H13O- 1 185.0972 -2.28 + 187.1131 C13H15O- 1 187.1128 1.2 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 130.0422 76336.6 85 + 143.0501 55977.7 62 + 145.0659 606229.6 675 + 147.0814 39721.6 44 + 156.0578 14691.7 16 + 157.0659 73669.1 82 + 158.0738 15307.7 17 + 159.0814 19876.7 22 + 169.0659 16381.9 18 + 171.0815 896827.4 999 + 173.0971 330305.9 367 + 185.0968 46810.5 52 + 187.1131 19831.9 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014657.txt b/Eawag/MSBNK-Eawag-EQ10014657.txt new file mode 100644 index 00000000000..21dfa1612ab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014657.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10014657 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-407 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.225 min +MS$FOCUSED_ION: BASE_PEAK 424.2489 +MS$FOCUSED_ION: PRECURSOR_M/Z 378.2439 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00ea-0900000000-a7eb0411ac92586041dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0424 C9H6O- 1 130.0424 0.07 + 143.0501 C10H7O- 1 143.0502 -1 + 145.0658 C10H9O- 1 145.0659 -0.31 + 156.0583 C11H8O- 1 156.0581 1.4 + 157.0656 C11H9O- 1 157.0659 -1.7 + 158.0739 C11H10O- 1 158.0737 1.23 + 169.0657 C12H9O- 1 169.0659 -1.41 + 170.0738 C12H10O- 1 170.0737 0.42 + 171.0814 C12H11O- 1 171.0815 -0.64 + 173.0969 C12H13O- 1 173.0972 -1.74 + 185.0978 C13H13O- 1 185.0972 3.25 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 130.0424 289774 798 + 143.0501 113931.5 313 + 145.0658 323937.5 892 + 156.0583 37501.5 103 + 157.0656 68254.8 187 + 158.0739 13502.4 37 + 169.0657 66038.1 181 + 170.0738 51155.8 140 + 171.0814 362743.8 999 + 173.0969 55185 151 + 185.0978 9732.4 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014658.txt b/Eawag/MSBNK-Eawag-EQ10014658.txt new file mode 100644 index 00000000000..3fa8fcd12cc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014658.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10014658 +RECORD_TITLE: BIII_890CL; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100146 +CH$NAME: BIII_890CL +CH$NAME: (1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H33NO2 +CH$EXACT_MASS: 379.251129296 +CH$SMILES: C[C@@H](CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C(O)=CC=C3)OCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3/t18-,23+,25+/m0/s1 +CH$LINK: PUBCHEM CID:15405807 +CH$LINK: INCHIKEY VCCBCXVFGHTDQN-XYURVEJXSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-407 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.225 min +MS$FOCUSED_ION: BASE_PEAK 424.2489 +MS$FOCUSED_ION: PRECURSOR_M/Z 378.2439 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-a20bd3cd4d5131c42793 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0423 C9H6O- 1 130.0424 -0.75 + 143.0501 C10H7O- 1 143.0502 -0.68 + 145.0659 C10H9O- 1 145.0659 -0.1 + 156.0582 C11H8O- 1 156.0581 1.11 + 157.0663 C11H9O- 1 157.0659 2.58 + 169.0656 C12H9O- 1 169.0659 -1.86 + 170.0736 C12H10O- 1 170.0737 -0.48 + 171.0815 C12H11O- 1 171.0815 -0.19 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 130.0423 207675.4 999 + 143.0501 100235.7 482 + 145.0659 89451.4 430 + 156.0582 25408 122 + 157.0663 31854.2 153 + 169.0656 48834.2 234 + 170.0736 23976 115 + 171.0815 71515.6 344 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014701.txt b/Eawag/MSBNK-Eawag-EQ10014701.txt new file mode 100644 index 00000000000..34304831867 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014701.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10014701 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.525 min +MS$FOCUSED_ION: BASE_PEAK 459.25 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2503 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000900000-9f36c527b23c1fb98aba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0964 C5H12N+ 1 86.0964 -0.67 + 414.1927 C24H24N5O2+ 1 414.1925 0.65 + 459.2504 C26H31N6O2+ 1 459.2503 0.24 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 86.0964 1640867.2 1 + 414.1927 5203096 5 + 459.2504 949552000 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014702.txt b/Eawag/MSBNK-Eawag-EQ10014702.txt new file mode 100644 index 00000000000..75c66f27e4e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014702.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ10014702 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.525 min +MS$FOCUSED_ION: BASE_PEAK 459.25 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2503 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4l-2050900000-585133167c6c92a46109 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.065 C3H8N+ 1 58.0651 -1.57 + 84.0807 C5H10N+ 1 84.0808 -1.23 + 86.0964 C5H12N+ 1 86.0964 -0.32 + 241.0971 C14H13N2O2+ 1 241.0972 -0.05 + 414.1924 C24H24N5O2+ 1 414.1925 -0.01 + 459.2504 C26H31N6O2+ 1 459.2503 0.31 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 58.065 5104148 17 + 84.0807 9228589 31 + 86.0964 114497600 391 + 241.0971 239334384 818 + 414.1924 132311888 452 + 459.2504 292160512 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014703.txt b/Eawag/MSBNK-Eawag-EQ10014703.txt new file mode 100644 index 00000000000..d646294ff54 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014703.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10014703 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.525 min +MS$FOCUSED_ION: BASE_PEAK 459.25 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2503 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-2090000000-98d802a7f9b066936c0e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.58 + 84.0808 C5H10N+ 1 84.0808 0.59 + 86.0964 C5H12N+ 1 86.0964 -0.5 + 199.0506 C11H7N2O2+ 1 199.0502 2.05 + 213.1021 C13H13N2O+ 1 213.1022 -0.53 + 241.0971 C14H13N2O2+ 1 241.0972 -0.11 + 459.2512 C26H31N6O2+ 1 459.2503 1.9 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 58.0651 18770172 28 + 84.0808 10423575 15 + 86.0964 122016152 185 + 199.0506 4000176.5 6 + 213.1021 3632342.5 5 + 241.0971 655971840 999 + 459.2512 3627817 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014704.txt b/Eawag/MSBNK-Eawag-EQ10014704.txt new file mode 100644 index 00000000000..ae2c3758319 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014704.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10014704 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.525 min +MS$FOCUSED_ION: BASE_PEAK 459.25 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2503 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-1190000000-82c25b0effc06bf7ca5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.26 + 84.0808 C5H10N+ 1 84.0808 0.77 + 86.0964 C5H12N+ 1 86.0964 -0.23 + 170.0235 C10H4NO2+ 1 170.0237 -1.02 + 198.0782 C12H10N2O+ 2 198.0788 -3.08 + 199.0501 C11H7N2O2+ 1 199.0502 -0.63 + 213.1022 C13H13N2O+ 1 213.1022 0.04 + 231.1131 C13H15N2O2+ 1 231.1128 1.07 + 241.0972 C14H13N2O2+ 1 241.0972 0.01 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 58.0651 32190164 60 + 84.0808 8573054 16 + 86.0964 84503776 159 + 170.0235 41434412 77 + 198.0782 2539533 4 + 199.0501 30230120 56 + 213.1022 35549032 66 + 231.1131 5438552.5 10 + 241.0972 530709888 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014705.txt b/Eawag/MSBNK-Eawag-EQ10014705.txt new file mode 100644 index 00000000000..42fa335cb16 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014705.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ10014705 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.525 min +MS$FOCUSED_ION: BASE_PEAK 459.25 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2503 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006x-3980000000-dbd47f47ec391a7a2149 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.32 + 70.0653 C4H8N+ 1 70.0651 2.7 + 84.0809 C5H10N+ 1 84.0808 1.86 + 86.0964 C5H12N+ 1 86.0964 -0.23 + 114.034 C8H4N+ 1 114.0338 1.87 + 129.0696 C10H9+ 1 129.0699 -2.47 + 130.0652 C9H8N+ 1 130.0651 0.86 + 132.0446 C8H6NO+ 1 132.0444 1.28 + 142.0288 C9H4NO+ 1 142.0287 0.1 + 142.0655 C10H8N+ 1 142.0651 2.51 + 143.0367 C9H5NO+ 1 143.0366 1.18 + 143.073 C10H9N+ 1 143.073 0.26 + 143.0858 C11H11+ 1 143.0855 1.95 + 144.0441 C9H6NO+ 1 144.0444 -1.89 + 144.0806 C10H10N+ 1 144.0808 -1.31 + 154.0653 C11H8N+ 1 154.0651 1.09 + 155.0732 C11H9N+ 1 155.073 1.49 + 156.0807 C11H10N+ 1 156.0808 -0.76 + 157.0884 C11H11N+ 1 157.0886 -1.03 + 160.0392 C9H6NO2+ 1 160.0393 -0.57 + 168.0811 C12H10N+ 1 168.0808 2.01 + 169.0528 C11H7NO+ 1 169.0522 3.6 + 170.0234 C10H4NO2+ 1 170.0237 -1.38 + 185.1079 C12H13N2+ 1 185.1073 3.13 + 198.0787 C12H10N2O+ 1 198.0788 -0.23 + 199.0501 C11H7N2O2+ 1 199.0502 -0.56 + 213.1023 C13H13N2O+ 1 213.1022 0.25 + 230.0682 C10H8N5O2+ 1 230.0673 4.22 + 231.113 C13H15N2O2+ 1 231.1128 0.87 + 241.097 C14H13N2O2+ 1 241.0972 -0.56 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 58.0651 40784648 247 + 70.0653 2597335 15 + 84.0809 4732736 28 + 86.0964 47339436 287 + 114.034 3033829.5 18 + 129.0696 1475068.8 8 + 130.0652 2510173.5 15 + 132.0446 5083352 30 + 142.0288 17414624 105 + 142.0655 4329553.5 26 + 143.0367 1481892.4 9 + 143.073 4148549.5 25 + 143.0858 1648396.4 10 + 144.0441 2369873.2 14 + 144.0806 4173790.5 25 + 154.0653 3921167 23 + 155.0732 7679846.5 46 + 156.0807 4351113.5 26 + 157.0884 1993131 12 + 160.0392 4779831 29 + 168.0811 5641198 34 + 169.0528 9210755 55 + 170.0234 123454808 750 + 185.1079 1614983.6 9 + 198.0787 14988868 91 + 199.0501 18970138 115 + 213.1023 44757860 272 + 230.0682 1529918 9 + 231.113 6909492 41 + 241.097 164379456 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014706.txt b/Eawag/MSBNK-Eawag-EQ10014706.txt new file mode 100644 index 00000000000..5c9f0971360 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014706.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Eawag-EQ10014706 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.525 min +MS$FOCUSED_ION: BASE_PEAK 459.25 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2503 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006x-1910000000-f8879bf632cb7b957a92 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 0.14 + 70.0651 C4H8N+ 1 70.0651 -0.24 + 84.0808 C5H10N+ 1 84.0808 0.04 + 86.0965 C5H12N+ 1 86.0964 0.3 + 90.0336 C6H4N+ 1 90.0338 -2.2 + 114.0338 C8H4N+ 1 114.0338 -0.07 + 115.0543 C9H7+ 1 115.0542 0.45 + 116.0496 C8H6N+ 1 116.0495 0.87 + 117.0574 C8H7N+ 1 117.0573 1.27 + 128.0623 C10H8+ 1 128.0621 1.67 + 129.057 C9H7N+ 1 129.0573 -2.57 + 130.0656 C9H8N+ 1 130.0651 3.91 + 132.0444 C8H6NO+ 1 132.0444 0.36 + 134.0598 C8H8NO+ 1 134.06 -2.13 + 142.0288 C9H4NO+ 1 142.0287 0.2 + 142.0651 C10H8N+ 1 142.0651 0.14 + 143.0364 C9H5NO+ 1 143.0366 -0.96 + 143.073 C10H9N+ 1 143.073 0.16 + 144.044 C9H6NO+ 1 144.0444 -2.53 + 144.0804 C10H10N+ 1 144.0808 -2.69 + 154.0654 C11H8N+ 1 154.0651 1.48 + 155.0731 C11H9N+ 1 155.073 0.8 + 156.0806 C11H10N+ 1 156.0808 -1.24 + 160.0392 C9H6NO2+ 1 160.0393 -0.67 + 167.0731 C12H9N+ 1 167.073 0.9 + 168.0809 C12H10N+ 1 168.0808 1.01 + 169.0524 C11H7NO+ 1 169.0522 0.89 + 170.0231 C10H4NO2+ 2 170.0237 -3 + 184.0628 C11H8N2O+ 1 184.0631 -1.96 + 185.1076 C12H13N2+ 1 185.1073 1.24 + 198.0786 C12H10N2O+ 1 198.0788 -0.69 + 199.05 C11H7N2O2+ 1 199.0502 -1.09 + 213.1025 C13H13N2O+ 1 213.1022 1.11 + 230.0681 C10H8N5O2+ 1 230.0673 3.75 + 231.1125 C13H15N2O2+ 2 231.1128 -1.31 + 241.0968 C14H13N2O2+ 2 241.0972 -1.38 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 58.0651 42985408 440 + 70.0651 5343538.5 54 + 84.0808 3025799.5 31 + 86.0965 25506082 261 + 90.0336 2558934.8 26 + 114.0338 22437008 229 + 115.0543 2216917 22 + 116.0496 2349255 24 + 117.0574 2875722.5 29 + 128.0623 4275559.5 43 + 129.057 3323122.5 34 + 130.0656 5685729.5 58 + 132.0444 14854804 152 + 134.0598 2051677.6 21 + 142.0288 88523896 907 + 142.0651 6631083 67 + 143.0364 5408435 55 + 143.073 6730447.5 68 + 144.044 2606614.5 26 + 144.0804 4399483.5 45 + 154.0654 6118120.5 62 + 155.0731 8903301 91 + 156.0806 7950725 81 + 160.0392 14036331 143 + 167.0731 3000275.5 30 + 168.0809 6067730.5 62 + 169.0524 33399802 342 + 170.0231 97469720 999 + 184.0628 4856021 49 + 185.1076 1967539.2 20 + 198.0786 13397732 137 + 199.05 4094277.8 41 + 213.1025 14018436 143 + 230.0681 1900416.6 19 + 231.1125 4377375 44 + 241.0968 24328430 249 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014707.txt b/Eawag/MSBNK-Eawag-EQ10014707.txt new file mode 100644 index 00000000000..b2622e0d03e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014707.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ10014707 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.525 min +MS$FOCUSED_ION: BASE_PEAK 459.25 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2503 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dl-1900000000-50beb7aa0862bbbdf77e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.19 + 63.0229 C5H3+ 1 63.0229 -0.05 + 70.0653 C4H8N+ 1 70.0651 2.26 + 86.0966 C5H12N+ 1 86.0964 1.63 + 87.0227 C7H3+ 1 87.0229 -2.17 + 88.018 C6H2N+ 1 88.0182 -1.73 + 89.0388 C7H5+ 1 89.0386 2.33 + 90.0461 C7H6+ 1 90.0464 -3.67 + 104.0495 C7H6N+ 1 104.0495 0.6 + 114.0338 C8H4N+ 1 114.0338 -0.07 + 115.0416 C8H5N+ 1 115.0417 -0.85 + 115.0544 C9H7+ 1 115.0542 1.57 + 116.0496 C8H6N+ 1 116.0495 0.81 + 117.0573 C8H7N+ 1 117.0573 0.23 + 128.0622 C10H8+ 1 128.0621 1.19 + 129.0574 C9H7N+ 1 129.0573 1.1 + 129.0698 C10H9+ 1 129.0699 -0.46 + 130.0645 C9H8N+ 1 130.0651 -4.77 + 132.0444 C8H6NO+ 1 132.0444 0.01 + 134.0603 C8H8NO+ 1 134.06 2.08 + 140.0492 C10H6N+ 1 140.0495 -1.73 + 141.0573 C10H7N+ 1 141.0573 0.35 + 142.0287 C9H4NO+ 1 142.0287 -0.12 + 143.0362 C9H5NO+ 1 143.0366 -2.88 + 143.0726 C10H9N+ 1 143.073 -2.62 + 154.0654 C11H8N+ 1 154.0651 1.68 + 155.0731 C11H9N+ 1 155.073 0.9 + 156.0811 C11H10N+ 1 156.0808 1.88 + 160.0397 C9H6NO2+ 1 160.0393 2.76 + 167.0729 C12H9N+ 1 167.073 -0.01 + 168.0812 C12H10N+ 1 168.0808 2.73 + 169.0521 C11H7NO+ 1 169.0522 -0.56 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 58.0651 38890692 183 + 63.0229 1133358.1 5 + 70.0653 4818150.5 22 + 86.0966 4897057 23 + 87.0227 5094430.5 24 + 88.018 2220084.5 10 + 89.0388 3027201.8 14 + 90.0461 1299300.5 6 + 104.0495 1993811.4 9 + 114.0338 211241952 999 + 115.0416 3234983.2 15 + 115.0544 8876199 41 + 116.0496 4417468 20 + 117.0573 5155683.5 24 + 128.0622 4500357.5 21 + 129.0574 4800404 22 + 129.0698 3198579.8 15 + 130.0645 5120359 24 + 132.0444 19755092 93 + 134.0603 1496112.8 7 + 140.0492 5425487.5 25 + 141.0573 5510067 26 + 142.0287 153971504 728 + 143.0362 8890499 42 + 143.0726 6186011 29 + 154.0654 12985276 61 + 155.0731 3366215.2 15 + 156.0811 3089872.2 14 + 160.0397 11832427 55 + 167.0729 3199382.8 15 + 168.0812 3325545 15 + 169.0521 37170804 175 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014708.txt b/Eawag/MSBNK-Eawag-EQ10014708.txt new file mode 100644 index 00000000000..8712d56f303 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014708.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Eawag-EQ10014708 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.525 min +MS$FOCUSED_ION: BASE_PEAK 459.25 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2503 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-3900000000-018d8297aaded4b9971b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.88 + 58.0651 C3H8N+ 1 58.0651 -0.12 + 63.0229 C5H3+ 1 63.0229 -0.11 + 64.0182 C4H2N+ 1 64.0182 0.78 + 70.0651 C4H8N+ 1 70.0651 -0.9 + 77.0385 C6H5+ 1 77.0386 -1 + 87.0229 C7H3+ 1 87.0229 -0.6 + 88.0182 C6H2N+ 1 88.0182 0.18 + 88.0305 C7H4+ 1 88.0308 -2.37 + 89.0386 C7H5+ 1 89.0386 0.44 + 90.0466 C7H6+ 1 90.0464 1.66 + 91.0541 C7H7+ 1 91.0542 -0.92 + 95.0487 C6H7O+ 1 95.0491 -4.72 + 102.0464 C8H6+ 1 102.0464 -0.27 + 103.0541 C8H7+ 1 103.0542 -1.29 + 104.0492 C7H6N+ 1 104.0495 -2.41 + 113.0385 C9H5+ 1 113.0386 -0.31 + 114.0338 C8H4N+ 1 114.0338 -0.14 + 115.0542 C9H7+ 1 115.0542 -0.55 + 116.0492 C8H6N+ 1 116.0495 -2.15 + 117.0572 C8H7N+ 1 117.0573 -0.82 + 128.0495 C9H6N+ 1 128.0495 0.38 + 128.0621 C10H8+ 1 128.0621 0.48 + 129.0572 C9H7N+ 1 129.0573 -0.91 + 130.0651 C9H8N+ 1 130.0651 -0.43 + 132.0443 C8H6NO+ 1 132.0444 -0.34 + 140.0494 C10H6N+ 1 140.0495 -0.31 + 141.0574 C10H7N+ 1 141.0573 1 + 142.0287 C9H4NO+ 1 142.0287 -0.23 + 143.036 C9H5NO+ 1 143.0366 -3.84 + 143.0724 C10H9N+ 1 143.073 -3.9 + 154.0651 C11H8N+ 1 154.0651 0 + 155.0596 C10H7N2+ 1 155.0604 -4.79 + 160.0388 C9H6NO2+ 1 160.0393 -2.96 + 167.0732 C12H9N+ 1 167.073 1.64 + 169.0523 C11H7NO+ 1 169.0522 0.53 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 56.0494 2180000 6 + 58.0651 29082790 92 + 63.0229 26185580 82 + 64.0182 6037371.5 19 + 70.0651 2291504 7 + 77.0385 2018949.6 6 + 87.0229 30277446 95 + 88.0182 38289800 121 + 88.0305 10584029 33 + 89.0386 8558368 27 + 90.0466 3387510.5 10 + 91.0541 2457650.2 7 + 95.0487 1469732.9 4 + 102.0464 4043246.5 12 + 103.0541 2818920.8 8 + 104.0492 2115346.8 6 + 113.0385 3663068 11 + 114.0338 315211840 999 + 115.0542 16132712 51 + 116.0492 3833932.8 12 + 117.0572 3716218.2 11 + 128.0495 4071665 12 + 128.0621 5979535 18 + 129.0572 2671867 8 + 130.0651 4189025.5 13 + 132.0443 9319667 29 + 140.0494 17463814 55 + 141.0574 7053992.5 22 + 142.0287 45858504 145 + 143.036 2458418.8 7 + 143.0724 1859682.9 5 + 154.0651 11651598 36 + 155.0596 2315412.5 7 + 160.0388 2931936.5 9 + 167.0732 2430600 7 + 169.0523 13694501 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014709.txt b/Eawag/MSBNK-Eawag-EQ10014709.txt new file mode 100644 index 00000000000..e891e7ec7b7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014709.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ10014709 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.525 min +MS$FOCUSED_ION: BASE_PEAK 459.25 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.2503 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dr-9700000000-fee528d6550cacb0ceb5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.81 + 58.0651 C3H8N+ 1 58.0651 -0.39 + 61.0073 C5H+ 1 61.0073 0.31 + 63.0229 C5H3+ 1 63.0229 -0.17 + 64.0182 C4H2N+ 1 64.0182 0.18 + 77.0384 C6H5+ 1 77.0386 -1.89 + 87.0229 C7H3+ 1 87.0229 0.02 + 88.0182 C6H2N+ 1 88.0182 -0.08 + 88.0305 C7H4+ 1 88.0308 -2.71 + 89.0386 C7H5+ 1 89.0386 0.01 + 90.0341 C6H4N+ 1 90.0338 2.54 + 90.0461 C7H6+ 1 90.0464 -2.91 + 91.0542 C7H7+ 1 91.0542 0 + 95.0492 C6H7O+ 1 95.0491 0.34 + 102.0466 C8H6+ 1 102.0464 2.05 + 104.0495 C7H6N+ 1 104.0495 0.67 + 113.0383 C9H5+ 1 113.0386 -2.27 + 114.0338 C8H4N+ 1 114.0338 0.06 + 115.0415 C8H5N+ 1 115.0417 -1.32 + 115.0542 C9H7+ 1 115.0542 -0.02 + 116.0493 C8H6N+ 1 116.0495 -1.43 + 117.0577 C8H7N+ 1 117.0573 3.03 + 128.0498 C9H6N+ 1 128.0495 2.64 + 128.0621 C10H8+ 1 128.0621 0.24 + 132.0443 C8H6NO+ 1 132.0444 -0.68 + 140.0494 C10H6N+ 1 140.0495 -0.86 + 141.057 C10H7N+ 1 141.0573 -2.14 + 142.0289 C9H4NO+ 1 142.0287 1.28 + 154.065 C11H8N+ 1 154.0651 -0.6 + 155.0608 C10H7N2+ 1 155.0604 2.69 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 56.0494 2909123.2 18 + 58.0651 17836234 113 + 61.0073 8071382 51 + 63.0229 58916608 376 + 64.0182 17515782 111 + 77.0384 3026313.5 19 + 87.0229 51663916 329 + 88.0182 82841064 529 + 88.0305 21511654 137 + 89.0386 15606682 99 + 90.0341 1491468.6 9 + 90.0461 2733544.5 17 + 91.0542 1836226.2 11 + 95.0492 2168036.5 13 + 102.0466 3785694.8 24 + 104.0495 1470405.4 9 + 113.0383 10859722 69 + 114.0338 156419616 999 + 115.0415 4034546.2 25 + 115.0542 12528519 80 + 116.0493 1586826.4 10 + 117.0577 1683506.4 10 + 128.0498 1790277 11 + 128.0621 3883653.2 24 + 132.0443 3233175.8 20 + 140.0494 15618319 99 + 141.057 3449294.5 22 + 142.0289 4392778 28 + 154.065 7265017.5 46 + 155.0608 1338949.6 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014751.txt b/Eawag/MSBNK-Eawag-EQ10014751.txt new file mode 100644 index 00000000000..c2cc8bf3c0d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014751.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10014751 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-488 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.515 min +MS$FOCUSED_ION: BASE_PEAK 915.4791 +MS$FOCUSED_ION: PRECURSOR_M/Z 457.2357 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000900000-0f1e1861e18615ef6f96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 457.2359 C26H29N6O2- 1 457.2357 0.33 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 457.2359 15244802 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014752.txt b/Eawag/MSBNK-Eawag-EQ10014752.txt new file mode 100644 index 00000000000..57e0ed5eb0b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014752.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10014752 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-488 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.515 min +MS$FOCUSED_ION: BASE_PEAK 915.4791 +MS$FOCUSED_ION: PRECURSOR_M/Z 457.2357 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000900000-307fcd0c52afa8f500bb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.0358 C8H4N3O- 1 158.036 -0.94 + 372.1467 C21H18N5O2- 1 372.1466 0.27 + 457.2359 C26H29N6O2- 1 457.2357 0.33 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 158.0358 25506.9 1 + 372.1467 948762.4 74 + 457.2359 12743200 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014753.txt b/Eawag/MSBNK-Eawag-EQ10014753.txt new file mode 100644 index 00000000000..becd1c50672 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014753.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10014753 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-488 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.515 min +MS$FOCUSED_ION: BASE_PEAK 915.4791 +MS$FOCUSED_ION: PRECURSOR_M/Z 457.2357 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05fr-0309400000-26cf78dc3684f174e357 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0506 C8H6N- 1 116.0506 0.37 + 131.0486 C7H5N3- 1 131.0489 -2.14 + 132.0567 C7H6N3- 1 132.0567 -0.38 + 158.036 C8H4N3O- 1 158.036 -0.16 + 213.103 C13H13N2O- 2 213.1033 -1.38 + 232.088 C15H10N3- 1 232.088 -0.07 + 275.0938 C16H11N4O- 1 275.0938 -0.23 + 329.1411 C20H17N4O- 2 329.1408 0.96 + 354.1354 C21H16N5O- 1 354.136 -1.65 + 372.1465 C21H18N5O2- 1 372.1466 -0.14 + 457.2358 C26H29N6O2- 1 457.2357 0.2 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 116.0506 56432.5 11 + 131.0486 64814.5 12 + 132.0567 275021.4 54 + 158.036 1614238.2 322 + 213.103 92196.9 18 + 232.088 89869.9 17 + 275.0938 47017.7 9 + 329.1411 395221 78 + 354.1354 68457.5 13 + 372.1465 5004678.5 999 + 457.2358 2894898.5 577 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014754.txt b/Eawag/MSBNK-Eawag-EQ10014754.txt new file mode 100644 index 00000000000..a74c610c3a5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014754.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ10014754 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-488 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.515 min +MS$FOCUSED_ION: BASE_PEAK 915.4791 +MS$FOCUSED_ION: PRECURSOR_M/Z 457.2357 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0902000000-f4a35b04859a0dfa9a82 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0506 C8H6N- 1 116.0506 0.43 + 131.0489 C7H5N3- 1 131.0489 0.31 + 132.0567 C7H6N3- 1 132.0567 -0.38 + 144.0565 C8H6N3- 1 144.0567 -1.4 + 158.036 C8H4N3O- 1 158.036 -0.16 + 213.1036 C13H13N2O- 1 213.1033 1.34 + 231.0808 C15H9N3- 2 231.0802 2.43 + 232.088 C15H10N3- 1 232.088 0.12 + 257.0833 C16H9N4- 1 257.0833 0.11 + 275.0939 C16H11N4O- 2 275.0938 0.32 + 329.1407 C20H17N4O- 2 329.1408 -0.34 + 354.1348 C21H16N5O- 1 354.136 -3.37 + 372.1465 C21H18N5O2- 1 372.1466 -0.31 + 457.2367 C26H29N6O2- 1 457.2357 2.13 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 116.0506 178849.7 40 + 131.0489 142831.9 32 + 132.0567 518436.6 118 + 144.0565 99350.2 22 + 158.036 4388803.5 999 + 213.1036 71202.9 16 + 231.0808 28483.9 6 + 232.088 294732.4 67 + 257.0833 33084.2 7 + 275.0939 105686 24 + 329.1407 309650.7 70 + 354.1348 59195.7 13 + 372.1465 951702.6 216 + 457.2367 48846.7 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014755.txt b/Eawag/MSBNK-Eawag-EQ10014755.txt new file mode 100644 index 00000000000..2976e45ee84 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014755.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10014755 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-488 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.515 min +MS$FOCUSED_ION: BASE_PEAK 915.4791 +MS$FOCUSED_ION: PRECURSOR_M/Z 457.2357 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-346e96ee8e25ce6eb30c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0504 C8H6N- 1 116.0506 -1.8 + 117.0459 C7H5N2- 1 117.0458 0.72 + 131.0489 C7H5N3- 1 131.0489 -0.04 + 132.0567 C7H6N3- 1 132.0567 -0.38 + 133.0407 C7H5N2O- 1 133.0407 -0.56 + 144.0568 C8H6N3- 1 144.0567 0.4 + 158.036 C8H4N3O- 1 158.036 -0.07 + 213.1036 C13H13N2O- 1 213.1033 1.34 + 231.0804 C15H9N3- 1 231.0802 0.71 + 232.088 C15H10N3- 1 232.088 -0.07 + 257.0834 C16H9N4- 2 257.0833 0.35 + 275.0929 C16H11N4O- 1 275.0938 -3.34 + 329.1407 C20H17N4O- 2 329.1408 -0.25 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 116.0504 218425 42 + 117.0459 42097.1 8 + 131.0489 247416.2 47 + 132.0567 751752.1 145 + 133.0407 24894.3 4 + 144.0568 205798.6 39 + 158.036 5150618.5 999 + 213.1036 32012.4 6 + 231.0804 54868.7 10 + 232.088 290069.3 56 + 257.0834 56375.7 10 + 275.0929 25790.1 5 + 329.1407 40397.7 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014756.txt b/Eawag/MSBNK-Eawag-EQ10014756.txt new file mode 100644 index 00000000000..8dc284ff364 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014756.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10014756 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-488 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.515 min +MS$FOCUSED_ION: BASE_PEAK 915.4791 +MS$FOCUSED_ION: PRECURSOR_M/Z 457.2357 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-1a4cf12a6e36094ec0f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0507 C8H6N- 1 116.0506 0.83 + 117.0461 C7H5N2- 1 117.0458 1.95 + 131.0488 C7H5N3- 1 131.0489 -0.97 + 132.0566 C7H6N3- 1 132.0567 -0.73 + 133.0409 C7H5N2O- 1 133.0407 1.39 + 142.0414 C8H4N3- 1 142.0411 2.52 + 144.0566 C8H6N3- 1 144.0567 -0.87 + 158.0359 C8H4N3O- 1 158.036 -0.26 + 231.0793 C15H9N3- 1 231.0802 -3.91 + 232.0879 C15H10N3- 1 232.088 -0.4 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 116.0507 189898.1 48 + 117.0461 42772 10 + 131.0488 235485.6 60 + 132.0566 627430.9 160 + 133.0409 22590.3 5 + 142.0414 17529.5 4 + 144.0566 133152.5 34 + 158.0359 3902982.5 999 + 231.0793 83429.1 21 + 232.0879 144369.3 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014757.txt b/Eawag/MSBNK-Eawag-EQ10014757.txt new file mode 100644 index 00000000000..e17bf1439e0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014757.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10014757 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-488 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.515 min +MS$FOCUSED_ION: BASE_PEAK 915.4791 +MS$FOCUSED_ION: PRECURSOR_M/Z 457.2357 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-2f175977ada272ac70b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 114.0351 C8H4N- 1 114.0349 1.91 + 115.0305 C7H3N2- 1 115.0302 2.58 + 116.0506 C8H6N- 1 116.0506 0.17 + 117.0458 C7H5N2- 1 117.0458 -0.26 + 131.0489 C7H5N3- 1 131.0489 0.07 + 132.0568 C7H6N3- 1 132.0567 0.54 + 142.0408 C8H4N3- 1 142.0411 -2.2 + 144.057 C8H6N3- 1 144.0567 1.89 + 158.036 C8H4N3O- 1 158.036 -0.07 + 232.0884 C15H10N3- 2 232.088 1.7 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 114.0351 37090.8 28 + 115.0305 35101.2 27 + 116.0506 77703.3 60 + 117.0458 80785.3 63 + 131.0489 125759.6 98 + 132.0568 308300.8 241 + 142.0408 31075.6 24 + 144.057 24061.8 18 + 158.036 1277896.8 999 + 232.0884 12518.7 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014758.txt b/Eawag/MSBNK-Eawag-EQ10014758.txt new file mode 100644 index 00000000000..51edfb228b0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014758.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10014758 +RECORD_TITLE: BIX_02565; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100147 +CH$NAME: BIX_02565 +CH$NAME: Bix 02565 +CH$NAME: (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H30N6O2 +CH$EXACT_MASS: 458.2430242 +CH$SMILES: C[C@@H]1CCNC(=O)C2=CC3=CC=C(C=C3N12)C(=O)NC1=NC2=CC=CC=C2N1CCCN(C)C +CH$IUPAC: InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 +CH$LINK: PUBCHEM CID:53246941 +CH$LINK: INCHIKEY ZHMXXVNQAFCXKK-QGZVFWFLSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-488 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.515 min +MS$FOCUSED_ION: BASE_PEAK 915.4791 +MS$FOCUSED_ION: PRECURSOR_M/Z 457.2357 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-0c4d834c9410d48617f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0194 C4H2N- 1 64.0193 2.18 + 114.035 C8H4N- 1 114.0349 0.58 + 115.0307 C7H3N2- 1 115.0302 4.77 + 116.0507 C8H6N- 1 116.0506 1.29 + 131.049 C7H5N3- 1 131.0489 0.77 + 132.0567 C7H6N3- 1 132.0567 -0.5 + 142.0412 C8H4N3- 1 142.0411 0.91 + 158.0359 C8H4N3O- 1 158.036 -0.55 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 64.0194 30019.2 130 + 114.035 46565.2 202 + 115.0307 32556.4 141 + 116.0507 19332.6 84 + 131.049 31550.8 137 + 132.0567 70583.6 307 + 142.0412 15511.9 67 + 158.0359 229589.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014801.txt b/Eawag/MSBNK-Eawag-EQ10014801.txt new file mode 100644 index 00000000000..36378ace143 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014801.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10014801 +RECORD_TITLE: BIII_277CL_; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100148 +CH$NAME: BIII_277CL_ +CH$NAME: (1R,9R)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C=C(O)C=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19-/m1/s1 +CH$LINK: PUBCHEM CID:168310309 +CH$LINK: INCHIKEY QPWYZQIIZHEABR-OMWUSAIZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.323 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-11038602e8bed6fe4710 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 304.227 C19H30NO2+ 1 304.2271 -0.35 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 304.227 1962720000 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014802.txt b/Eawag/MSBNK-Eawag-EQ10014802.txt new file mode 100644 index 00000000000..7bf73946508 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014802.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10014802 +RECORD_TITLE: BIII_277CL_; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100148 +CH$NAME: BIII_277CL_ +CH$NAME: (1R,9R)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C=C(O)C=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19-/m1/s1 +CH$LINK: PUBCHEM CID:168310309 +CH$LINK: INCHIKEY QPWYZQIIZHEABR-OMWUSAIZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.323 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-84ff759d348dac3c954f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0912 C5H12NO+ 1 102.0913 -1.78 + 272.2003 C18H26NO+ 1 272.2009 -2.26 + 304.2271 C19H30NO2+ 1 304.2271 0.05 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 102.0912 6135598.5 3 + 272.2003 15104455 8 + 304.2271 1856911744 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014803.txt b/Eawag/MSBNK-Eawag-EQ10014803.txt new file mode 100644 index 00000000000..8037226bdee --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014803.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10014803 +RECORD_TITLE: BIII_277CL_; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100148 +CH$NAME: BIII_277CL_ +CH$NAME: (1R,9R)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C=C(O)C=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19-/m1/s1 +CH$LINK: PUBCHEM CID:168310309 +CH$LINK: INCHIKEY QPWYZQIIZHEABR-OMWUSAIZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.323 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0219000000-5b7f2679e3b64d18095f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.98 + 70.0652 C4H8N+ 1 70.0651 1.06 + 72.0807 C4H10N+ 1 72.0808 -1.29 + 86.0965 C5H12N+ 1 86.0964 0.39 + 102.0914 C5H12NO+ 1 102.0913 0.61 + 116.1067 C6H14NO+ 1 116.107 -2.58 + 133.0642 C9H9O+ 1 133.0648 -4.82 + 145.0648 C10H9O+ 1 145.0648 0.01 + 147.0806 C10H11O+ 1 147.0804 1.19 + 159.0807 C11H11O+ 1 159.0804 1.83 + 173.0959 C12H13O+ 1 173.0961 -1.11 + 187.1117 C13H15O+ 1 187.1117 -0.04 + 189.1275 C13H17O+ 1 189.1274 0.32 + 272.2011 C18H26NO+ 1 272.2009 0.76 + 304.2272 C19H30NO2+ 1 304.2271 0.25 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 57.0698 5528286 4 + 70.0652 37765436 31 + 72.0807 26245546 22 + 86.0965 44662664 37 + 102.0914 86462744 73 + 116.1067 10439796 8 + 133.0642 6011793 5 + 145.0648 7227749.5 6 + 147.0806 7666306 6 + 159.0807 48084724 40 + 173.0959 12389605 10 + 187.1117 77165024 65 + 189.1275 30710920 25 + 272.2011 148198784 125 + 304.2272 1182285824 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014804.txt b/Eawag/MSBNK-Eawag-EQ10014804.txt new file mode 100644 index 00000000000..774dc20dee9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014804.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10014804 +RECORD_TITLE: BIII_277CL_; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100148 +CH$NAME: BIII_277CL_ +CH$NAME: (1R,9R)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C=C(O)C=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19-/m1/s1 +CH$LINK: PUBCHEM CID:168310309 +CH$LINK: INCHIKEY QPWYZQIIZHEABR-OMWUSAIZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.323 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0uki-5913000000-f13c1fe0e589adb6d4e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.69 + 69.0699 C5H9+ 1 69.0699 0.42 + 70.0651 C4H8N+ 1 70.0651 -0.14 + 72.0808 C4H10N+ 1 72.0808 0.19 + 73.0647 C4H9O+ 1 73.0648 -1.45 + 84.081 C5H10N+ 1 84.0808 3.13 + 86.0964 C5H12N+ 1 86.0964 -0.05 + 102.0913 C5H12NO+ 1 102.0913 0.01 + 116.1071 C6H14NO+ 1 116.107 1.1 + 133.0647 C9H9O+ 1 133.0648 -0.69 + 145.0651 C10H9O+ 1 145.0648 2.01 + 147.0805 C10H11O+ 1 147.0804 0.15 + 159.0806 C11H11O+ 1 159.0804 1.06 + 159.1168 C12H15+ 1 159.1168 -0.24 + 161.0959 C11H13O+ 1 161.0961 -1.48 + 172.0884 C12H12O+ 1 172.0883 0.9 + 173.0963 C12H13O+ 1 173.0961 1.09 + 187.1117 C13H15O+ 1 187.1117 -0.44 + 189.1273 C13H17O+ 1 189.1274 -0.73 + 272.2011 C18H26NO+ 1 272.2009 0.76 + 304.2273 C19H30NO2+ 1 304.2271 0.66 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 57.0699 22791232 99 + 69.0699 5446968.5 23 + 70.0651 154576752 675 + 72.0808 77593776 339 + 73.0647 15769009 68 + 84.081 21820868 95 + 86.0964 84062992 367 + 102.0913 147263776 643 + 116.1071 11951822 52 + 133.0647 18854606 82 + 145.0651 17831694 77 + 147.0805 38800776 169 + 159.0806 109634264 479 + 159.1168 15590957 68 + 161.0959 10519714 45 + 172.0884 29804716 130 + 173.0963 31088534 135 + 187.1117 195255872 853 + 189.1273 42217196 184 + 272.2011 86571952 378 + 304.2273 228550096 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014805.txt b/Eawag/MSBNK-Eawag-EQ10014805.txt new file mode 100644 index 00000000000..39614fb257c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014805.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Eawag-EQ10014805 +RECORD_TITLE: BIII_277CL_; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100148 +CH$NAME: BIII_277CL_ +CH$NAME: (1R,9R)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C=C(O)C=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19-/m1/s1 +CH$LINK: PUBCHEM CID:168310309 +CH$LINK: INCHIKEY QPWYZQIIZHEABR-OMWUSAIZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.323 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-5900000000-f83f718913f2d0f3abb7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.19 + 57.0698 C4H9+ 1 57.0699 -1.18 + 58.065 C3H8N+ 1 58.0651 -2.82 + 69.0698 C5H9+ 1 69.0699 -0.46 + 70.0651 C4H8N+ 1 70.0651 -0.03 + 72.0808 C4H10N+ 1 72.0808 0.19 + 73.0648 C4H9O+ 1 73.0648 0.53 + 84.0806 C5H10N+ 1 84.0808 -2.41 + 86.0965 C5H12N+ 1 86.0964 0.57 + 102.0914 C5H12NO+ 1 102.0913 0.76 + 107.0493 C7H7O+ 1 107.0491 1.54 + 117.07 C9H9+ 1 117.0699 0.92 + 131.0856 C10H11+ 1 131.0855 0.85 + 133.0644 C9H9O+ 1 133.0648 -2.98 + 141.07 C11H9+ 1 141.0699 1.09 + 144.057 C10H8O+ 1 144.057 0 + 145.0646 C10H9O+ 1 145.0648 -1.25 + 145.1007 C11H13+ 1 145.1012 -3.2 + 147.0804 C10H11O+ 1 147.0804 -0.27 + 158.0727 C11H10O+ 1 158.0726 0.38 + 159.0805 C11H11O+ 1 159.0804 0.3 + 159.1163 C12H15+ 1 159.1168 -3.3 + 160.0877 C11H12O+ 1 160.0883 -3.41 + 161.096 C11H13O+ 1 161.0961 -0.62 + 169.101 C13H13+ 1 169.1012 -1.26 + 172.0881 C12H12O+ 1 172.0883 -0.78 + 173.0961 C12H13O+ 1 173.0961 0.21 + 187.1117 C13H15O+ 1 187.1117 -0.44 + 189.1275 C13H17O+ 1 189.1274 0.32 + 272.2011 C18H26NO+ 1 272.2009 0.76 + 304.2267 C19H30NO2+ 1 304.2271 -1.45 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 55.0541 4550642 24 + 57.0698 25076478 134 + 58.065 4473143 23 + 69.0698 8630686 46 + 70.0651 186493776 999 + 72.0808 56488388 302 + 73.0648 19613976 105 + 84.0806 15094286 80 + 86.0965 37063856 198 + 102.0914 66467824 356 + 107.0493 9700638 51 + 117.07 3430392.8 18 + 131.0856 23929026 128 + 133.0644 17110718 91 + 141.07 9101195 48 + 144.057 7294494 39 + 145.0646 25312432 135 + 145.1007 7521447 40 + 147.0804 55040388 294 + 158.0727 10229949 54 + 159.0805 96182800 515 + 159.1163 32033770 171 + 160.0877 7389918 39 + 161.096 7867515 42 + 169.101 12885865 69 + 172.0881 92465600 495 + 173.0961 20775220 111 + 187.1117 117834872 631 + 189.1275 8374404.5 44 + 272.2011 10349946 55 + 304.2267 13421061 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014806.txt b/Eawag/MSBNK-Eawag-EQ10014806.txt new file mode 100644 index 00000000000..696e34264df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014806.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ10014806 +RECORD_TITLE: BIII_277CL_; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100148 +CH$NAME: BIII_277CL_ +CH$NAME: (1R,9R)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C=C(O)C=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19-/m1/s1 +CH$LINK: PUBCHEM CID:168310309 +CH$LINK: INCHIKEY QPWYZQIIZHEABR-OMWUSAIZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.323 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-4900000000-59c0dcea46febe43f90a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 1 + 57.07 C4H9+ 1 57.0699 2.23 + 58.0651 C3H8N+ 1 58.0651 0.2 + 69.0699 C5H9+ 1 69.0699 -0.24 + 70.0651 C4H8N+ 1 70.0651 -0.24 + 72.0807 C4H10N+ 1 72.0808 -1.71 + 73.0649 C4H9O+ 1 73.0648 1.58 + 84.0807 C5H10N+ 1 84.0808 -0.86 + 86.0965 C5H12N+ 1 86.0964 1.28 + 91.0541 C7H7+ 1 91.0542 -1.84 + 102.0914 C5H12NO+ 1 102.0913 1.06 + 105.07 C8H9+ 1 105.0699 1.24 + 107.049 C7H7O+ 1 107.0491 -1.17 + 115.0544 C9H7+ 1 115.0542 1.57 + 117.0699 C9H9+ 1 117.0699 -0.19 + 119.0857 C9H11+ 1 119.0855 1.38 + 129.0698 C10H9+ 1 129.0699 -0.46 + 131.0854 C10H11+ 1 131.0855 -0.9 + 133.065 C9H9O+ 1 133.0648 1.72 + 141.0695 C11H9+ 1 141.0699 -2.38 + 144.0569 C10H8O+ 1 144.057 -0.53 + 144.0932 C11H12+ 1 144.0934 -1.12 + 145.065 C10H9O+ 1 145.0648 1.69 + 145.1008 C11H13+ 1 145.1012 -2.89 + 147.0803 C10H11O+ 1 147.0804 -0.68 + 157.0645 C11H9O+ 1 157.0648 -1.96 + 159.0805 C11H11O+ 1 159.0804 0.39 + 159.1167 C12H15+ 1 159.1168 -1.1 + 160.0885 C11H12O+ 1 160.0883 1.64 + 169.1015 C13H13+ 1 169.1012 1.9 + 171.0811 C12H11O+ 1 171.0804 4.02 + 172.0883 C12H12O+ 1 172.0883 -0.07 + 173.0963 C12H13O+ 1 173.0961 1.27 + 187.1117 C13H15O+ 1 187.1117 -0.44 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 55.0543 7733610 51 + 57.07 13441343 89 + 58.0651 3887061 25 + 69.0699 5277326.5 34 + 70.0651 150782224 999 + 72.0807 28204414 186 + 73.0649 18455442 122 + 84.0807 9809107 64 + 86.0965 10034059 66 + 91.0541 15744428 104 + 102.0914 23173604 153 + 105.07 10385322 68 + 107.049 19081508 126 + 115.0544 4788933.5 31 + 117.0699 11604467 76 + 119.0857 8508241 56 + 129.0698 9241571 61 + 131.0854 27809884 184 + 133.065 12178530 80 + 141.0695 17871638 118 + 144.0569 25489902 168 + 144.0932 8556066 56 + 145.065 27644186 183 + 145.1008 7751893.5 51 + 147.0803 45179568 299 + 157.0645 19640510 130 + 159.0805 48504688 321 + 159.1167 32623106 216 + 160.0885 5994966 39 + 169.1015 8215202 54 + 171.0811 5135030 34 + 172.0883 142338384 943 + 173.0963 6883365.5 45 + 187.1117 32646318 216 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014807.txt b/Eawag/MSBNK-Eawag-EQ10014807.txt new file mode 100644 index 00000000000..9d2c3167751 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014807.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Eawag-EQ10014807 +RECORD_TITLE: BIII_277CL_; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100148 +CH$NAME: BIII_277CL_ +CH$NAME: (1R,9R)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C=C(O)C=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19-/m1/s1 +CH$LINK: PUBCHEM CID:168310309 +CH$LINK: INCHIKEY QPWYZQIIZHEABR-OMWUSAIZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.323 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05fu-2900000000-b7f263d559d51f63c501 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.51 + 56.0495 C3H6N+ 1 56.0495 0.08 + 70.0651 C4H8N+ 1 70.0651 -0.14 + 72.0808 C4H10N+ 1 72.0808 0.72 + 73.0648 C4H9O+ 1 73.0648 0.64 + 79.0543 C6H7+ 1 79.0542 0.95 + 91.0543 C7H7+ 1 91.0542 1.26 + 95.0488 C6H7O+ 1 95.0491 -3.36 + 105.0698 C8H9+ 1 105.0699 -0.65 + 107.0489 C7H7O+ 1 107.0491 -1.88 + 115.0542 C9H7+ 1 115.0542 -0.48 + 116.0617 C9H8+ 1 116.0621 -2.83 + 117.0697 C9H9+ 1 117.0699 -1.23 + 119.0858 C9H11+ 1 119.0855 2.47 + 127.0542 C10H7+ 1 127.0542 -0.01 + 128.0623 C10H8+ 1 128.0621 2.15 + 129.0699 C10H9+ 1 129.0699 0.48 + 131.049 C9H7O+ 1 131.0491 -0.84 + 131.0854 C10H11+ 1 131.0855 -0.9 + 141.0698 C11H9+ 1 141.0699 -0.32 + 143.0857 C11H11+ 1 143.0855 1.52 + 144.0569 C10H8O+ 1 144.057 -0.53 + 144.0933 C11H12+ 1 144.0934 -0.06 + 145.0648 C10H9O+ 1 145.0648 0.12 + 147.0805 C10H11O+ 1 147.0804 0.36 + 153.0701 C12H9+ 1 153.0699 1.76 + 157.0647 C11H9O+ 1 157.0648 -0.8 + 158.0725 C11H10O+ 1 158.0726 -0.87 + 159.0807 C11H11O+ 1 159.0804 1.35 + 171.0803 C12H11O+ 1 171.0804 -0.71 + 172.0884 C12H12O+ 1 172.0883 0.82 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 55.0543 5981367 56 + 56.0495 4653044 44 + 70.0651 50978236 483 + 72.0808 8068410 76 + 73.0648 10631959 100 + 79.0543 5049774.5 47 + 91.0543 38416372 364 + 95.0488 3958693.2 37 + 105.0698 12098842 114 + 107.0489 27271122 258 + 115.0542 39357404 373 + 116.0617 14288136 135 + 117.0697 9363700 88 + 119.0858 9278441 88 + 127.0542 5692574.5 54 + 128.0623 20309744 192 + 129.0699 44222676 419 + 131.049 9455491 89 + 131.0854 12613937 119 + 141.0698 15595278 147 + 143.0857 7546787.5 71 + 144.0569 41197988 390 + 144.0933 9192090 87 + 145.0648 25285812 239 + 147.0805 9924171 94 + 153.0701 5793766 54 + 157.0647 105296176 999 + 158.0725 16232171 154 + 159.0807 10249917 97 + 171.0803 23374724 221 + 172.0884 70645664 670 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014808.txt b/Eawag/MSBNK-Eawag-EQ10014808.txt new file mode 100644 index 00000000000..4d46277046f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014808.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Eawag-EQ10014808 +RECORD_TITLE: BIII_277CL_; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100148 +CH$NAME: BIII_277CL_ +CH$NAME: (1R,9R)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C=C(O)C=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19-/m1/s1 +CH$LINK: PUBCHEM CID:168310309 +CH$LINK: INCHIKEY QPWYZQIIZHEABR-OMWUSAIZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.323 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05r0-1900000000-b0c742d47c3c6e27f981 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0417 C3H5N+ 1 55.0417 1.47 + 55.0541 C4H7+ 1 55.0542 -1.63 + 65.0387 C5H5+ 1 65.0386 1.26 + 70.0654 C4H8N+ 1 70.0651 4.11 + 73.065 C4H9O+ 1 73.0648 3.25 + 77.0385 C6H5+ 1 77.0386 -1.4 + 79.0542 C6H7+ 1 79.0542 -0.3 + 91.0542 C7H7+ 1 91.0542 -0.08 + 95.0492 C6H7O+ 1 95.0491 0.5 + 103.0545 C8H7+ 1 103.0542 2.19 + 105.0699 C8H9+ 1 105.0699 0.44 + 107.0493 C7H7O+ 1 107.0491 1.89 + 115.0543 C9H7+ 1 115.0542 0.45 + 116.062 C9H8+ 1 116.0621 -0.27 + 117.0699 C9H9+ 1 117.0699 0.01 + 127.0542 C10H7+ 1 127.0542 0.11 + 128.0621 C10H8+ 1 128.0621 0.48 + 129.07 C10H9+ 1 129.0699 0.96 + 131.0487 C9H7O+ 1 131.0491 -3.16 + 141.0699 C11H9+ 1 141.0699 0.33 + 143.0855 C11H11+ 1 143.0855 -0.4 + 144.057 C10H8O+ 1 144.057 -0.11 + 145.0648 C10H9O+ 1 145.0648 0.12 + 152.0622 C12H8+ 1 152.0621 0.95 + 153.0701 C12H9+ 1 153.0699 1.36 + 157.0648 C11H9O+ 1 157.0648 0.27 + 171.0807 C12H11O+ 1 171.0804 1.52 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 55.0417 4217834 44 + 55.0541 3172025.5 33 + 65.0387 7137533 75 + 70.0654 15912342 167 + 73.065 4246830 44 + 77.0385 10684806 112 + 79.0542 5630640.5 59 + 91.0542 38151268 401 + 95.0492 12467440 131 + 103.0545 9663448 101 + 105.0699 6827322.5 71 + 107.0493 20097632 211 + 115.0543 71586072 752 + 116.062 14181684 149 + 117.0699 8820191 92 + 127.0542 16952442 178 + 128.0621 65993208 693 + 129.07 47455752 498 + 131.0487 15271123 160 + 141.0699 9836270 103 + 143.0855 8427464 88 + 144.057 21157796 222 + 145.0648 17298782 181 + 152.0622 8750644 91 + 153.0701 8739401 91 + 157.0648 95028064 999 + 171.0807 19057832 200 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014809.txt b/Eawag/MSBNK-Eawag-EQ10014809.txt new file mode 100644 index 00000000000..d1c4f62daef --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014809.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10014809 +RECORD_TITLE: BIII_277CL_; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100148 +CH$NAME: BIII_277CL_ +CH$NAME: (1R,9R)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C=C(O)C=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19-/m1/s1 +CH$LINK: PUBCHEM CID:168310309 +CH$LINK: INCHIKEY QPWYZQIIZHEABR-OMWUSAIZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.323 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00or-2900000000-7b7897d4bf20bd4416fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.034 C3H4N+ 1 54.0338 2.48 + 55.0417 C3H5N+ 1 55.0417 0.49 + 65.0387 C5H5+ 1 65.0386 1.73 + 77.0384 C6H5+ 1 77.0386 -2.29 + 79.0541 C6H7+ 1 79.0542 -1.65 + 91.0542 C7H7+ 1 91.0542 0 + 95.0492 C6H7O+ 1 95.0491 0.5 + 103.0545 C8H7+ 1 103.0542 2.93 + 107.049 C7H7O+ 1 107.0491 -0.88 + 115.0542 C9H7+ 1 115.0542 -0.28 + 116.0623 C9H8+ 1 116.0621 2.49 + 127.0541 C10H7+ 1 127.0542 -0.79 + 128.0621 C10H8+ 1 128.0621 0 + 129.0695 C10H9+ 1 129.0699 -2.59 + 131.0492 C9H7O+ 1 131.0491 0.33 + 141.0698 C11H9+ 1 141.0699 -0.54 + 144.057 C10H8O+ 1 144.057 0.1 + 145.0646 C10H9O+ 1 145.0648 -1.57 + 152.0625 C12H8+ 1 152.0621 3.06 + 157.0647 C11H9O+ 1 157.0648 -0.89 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 54.034 4939321.5 52 + 55.0417 3892445 41 + 65.0387 12989949 137 + 77.0384 19005838 200 + 79.0541 5592421.5 58 + 91.0542 32497632 342 + 95.0492 20140130 212 + 103.0545 15901311 167 + 107.049 3793956 40 + 115.0542 92564720 976 + 116.0623 8734466 92 + 127.0541 10814270 114 + 128.0621 94710424 999 + 129.0695 22454218 236 + 131.0492 15388492 162 + 141.0698 5277153 55 + 144.057 7340817.5 77 + 145.0646 12225295 128 + 152.0625 8168129.5 86 + 157.0647 30961974 326 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014851.txt b/Eawag/MSBNK-Eawag-EQ10014851.txt new file mode 100644 index 00000000000..a30bb3524d1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014851.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10014851 +RECORD_TITLE: BIII_277CL_; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100148 +CH$NAME: BIII_277CL_ +CH$NAME: (1R,9R)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C=C(O)C=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19-/m1/s1 +CH$LINK: PUBCHEM CID:168310309 +CH$LINK: INCHIKEY QPWYZQIIZHEABR-OMWUSAIZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.334 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.2126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-98e44167cb68461808ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 302.2126 C19H28NO2- 1 302.2126 0.18 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 302.2126 365115.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014852.txt b/Eawag/MSBNK-Eawag-EQ10014852.txt new file mode 100644 index 00000000000..d98346b2449 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014852.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10014852 +RECORD_TITLE: BIII_277CL_; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100148 +CH$NAME: BIII_277CL_ +CH$NAME: (1R,9R)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C=C(O)C=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19-/m1/s1 +CH$LINK: PUBCHEM CID:168310309 +CH$LINK: INCHIKEY QPWYZQIIZHEABR-OMWUSAIZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.334 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.2126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-6a181f45845c3e2c1166 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 302.2125 C19H28NO2- 1 302.2126 -0.33 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 302.2125 318590.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014853.txt b/Eawag/MSBNK-Eawag-EQ10014853.txt new file mode 100644 index 00000000000..7e650b96ef6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014853.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10014853 +RECORD_TITLE: BIII_277CL_; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100148 +CH$NAME: BIII_277CL_ +CH$NAME: (1R,9R)-10-[(2R)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@H](C)CN1CC[C@]2(C)C3=C(C[C@@H]1C2(C)C)C=C(O)C=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-7-6-15(21)10-14(16)11-17(20)18(19,2)3/h6-7,10,13,17,21H,8-9,11-12H2,1-5H3/t13-,17-,19-/m1/s1 +CH$LINK: PUBCHEM CID:168310309 +CH$LINK: INCHIKEY QPWYZQIIZHEABR-OMWUSAIZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.334 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.2126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-6a181f45845c3e2c1166 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 302.2125 C19H28NO2- 1 302.2126 -0.33 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 302.2125 283065 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014901.txt b/Eawag/MSBNK-Eawag-EQ10014901.txt new file mode 100644 index 00000000000..a450fd470fe --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014901.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10014901 +RECORD_TITLE: BI-9508; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100149 +CH$NAME: BI-9508 +CH$NAME: (1R,2R)-N-(2-(difluoromethoxy)ethyl)-N-(4-(4-isopropoxyphenyl)-1-methyl-1H-indazol-7-yl)-2-(pyrimidin-4-yl)cyclopropane-1-carboxamide +CH$NAME: trans-(1R,2R)-N-[2-(difluoromethoxy)ethyl]-N-[1-methyl-4-(4-propan-2-yloxyphenyl)indazol-7-yl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H29F2N5O3 +CH$EXACT_MASS: 521.223846228 +CH$SMILES: CC(C)OC1=CC=C(C=C1)C1=CC=C(N(CCOC(F)F)C(=O)[C@@H]2C[C@H]2C2=CC=NC=N2)C2=C1C=NN2C +CH$IUPAC: InChI=1S/C28H29F2N5O3/c1-17(2)38-19-6-4-18(5-7-19)20-8-9-25(26-23(20)15-33-34(26)3)35(12-13-37-28(29)30)27(36)22-14-21(22)24-10-11-31-16-32-24/h4-11,15-17,21-22,28H,12-14H2,1-3H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:172875019 +CH$LINK: INCHIKEY BZJPCUQQPJJBTP-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.684 min +MS$FOCUSED_ION: BASE_PEAK 522.2307 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2311 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000190000-0b7b27f24ff2a6c6f85f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0552 C8H7N2O+ 2 147.0553 -0.54 + 308.1759 C19H22N3O+ 3 308.1757 0.68 + 336.171 C20H22N3O2+ 3 336.1707 1.03 + 416.1784 C27H25FO3+ 3 416.1782 0.37 + 454.2239 C27H28N5O2+ 2 454.2238 0.23 + 455.2275 C25H29F2N4O2+ 1 455.2253 4.86 + 482.2188 C28H28N5O3+ 1 482.2187 0.18 + 522.2312 C28H30F2N5O3+ 1 522.2311 0.06 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 147.0552 44105336 102 + 308.1759 10836338 25 + 336.171 20136670 46 + 416.1784 6931371.5 16 + 454.2239 53485672 124 + 455.2275 5022327.5 11 + 482.2188 13247673 30 + 522.2312 428201152 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014902.txt b/Eawag/MSBNK-Eawag-EQ10014902.txt new file mode 100644 index 00000000000..aed7f38ac2a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014902.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ10014902 +RECORD_TITLE: BI-9508; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100149 +CH$NAME: BI-9508 +CH$NAME: (1R,2R)-N-(2-(difluoromethoxy)ethyl)-N-(4-(4-isopropoxyphenyl)-1-methyl-1H-indazol-7-yl)-2-(pyrimidin-4-yl)cyclopropane-1-carboxamide +CH$NAME: trans-(1R,2R)-N-[2-(difluoromethoxy)ethyl]-N-[1-methyl-4-(4-propan-2-yloxyphenyl)indazol-7-yl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H29F2N5O3 +CH$EXACT_MASS: 521.223846228 +CH$SMILES: CC(C)OC1=CC=C(C=C1)C1=CC=C(N(CCOC(F)F)C(=O)[C@@H]2C[C@H]2C2=CC=NC=N2)C2=C1C=NN2C +CH$IUPAC: InChI=1S/C28H29F2N5O3/c1-17(2)38-19-6-4-18(5-7-19)20-8-9-25(26-23(20)15-33-34(26)3)35(12-13-37-28(29)30)27(36)22-14-21(22)24-10-11-31-16-32-24/h4-11,15-17,21-22,28H,12-14H2,1-3H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:172875019 +CH$LINK: INCHIKEY BZJPCUQQPJJBTP-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.684 min +MS$FOCUSED_ION: BASE_PEAK 522.2307 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2311 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0f6t-0905610000-e2f7f40400a363046851 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0603 FH6N5+ 2 95.0602 1.04 + 107.0603 C6H7N2+ 2 107.0604 -0.41 + 119.0603 C7H7N2+ 2 119.0604 -0.56 + 121.0763 C7H9N2+ 2 121.076 2.31 + 147.0552 C8H7N2O+ 2 147.0553 -0.44 + 148.0585 C3H8N4O3+ 1 148.0591 -4.27 + 278.1286 C17H16N3O+ 2 278.1288 -0.71 + 307.1675 C19H21N3O+ 1 307.1679 -1.37 + 308.1759 C19H22N3O+ 3 308.1757 0.58 + 309.1788 C14H23N5O3+ 2 309.1795 -2.44 + 318.124 C19H16N3O2+ 3 318.1237 0.79 + 336.1708 C20H22N3O2+ 3 336.1707 0.4 + 337.1746 C23H23F2+ 1 337.1762 -4.93 + 374.1863 C23H24N3O2+ 3 374.1863 0 + 375.176 C22H25F2O3+ 4 375.1766 -1.54 + 411.1806 C25H23N4O2+ 2 411.1816 -2.31 + 454.224 C27H28N5O2+ 2 454.2238 0.57 + 455.2252 C25H29F2N4O2+ 2 455.2253 -0.24 + 482.2192 C28H28N5O3+ 1 482.2187 1.2 + 522.231 C28H30F2N5O3+ 1 522.2311 -0.17 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 95.0603 1781369.4 12 + 107.0603 9309208 63 + 119.0603 31639024 214 + 121.0763 839778.9 5 + 147.0552 147218928 999 + 148.0585 2055956.2 13 + 278.1286 1353660 9 + 307.1675 1788069 12 + 308.1759 68154952 462 + 309.1788 2065379.8 14 + 318.124 3252217 22 + 336.1708 28050098 190 + 337.1746 719936.1 4 + 374.1863 3458967 23 + 375.176 1536433.8 10 + 411.1806 3688680 25 + 454.224 119182888 808 + 455.2252 7952664 53 + 482.2192 3982694.8 27 + 522.231 26354100 178 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014903.txt b/Eawag/MSBNK-Eawag-EQ10014903.txt new file mode 100644 index 00000000000..2ce2378b008 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014903.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ10014903 +RECORD_TITLE: BI-9508; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100149 +CH$NAME: BI-9508 +CH$NAME: (1R,2R)-N-(2-(difluoromethoxy)ethyl)-N-(4-(4-isopropoxyphenyl)-1-methyl-1H-indazol-7-yl)-2-(pyrimidin-4-yl)cyclopropane-1-carboxamide +CH$NAME: trans-(1R,2R)-N-[2-(difluoromethoxy)ethyl]-N-[1-methyl-4-(4-propan-2-yloxyphenyl)indazol-7-yl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H29F2N5O3 +CH$EXACT_MASS: 521.223846228 +CH$SMILES: CC(C)OC1=CC=C(C=C1)C1=CC=C(N(CCOC(F)F)C(=O)[C@@H]2C[C@H]2C2=CC=NC=N2)C2=C1C=NN2C +CH$IUPAC: InChI=1S/C28H29F2N5O3/c1-17(2)38-19-6-4-18(5-7-19)20-8-9-25(26-23(20)15-33-34(26)3)35(12-13-37-28(29)30)27(36)22-14-21(22)24-10-11-31-16-32-24/h4-11,15-17,21-22,28H,12-14H2,1-3H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:172875019 +CH$LINK: INCHIKEY BZJPCUQQPJJBTP-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.684 min +MS$FOCUSED_ION: BASE_PEAK 522.2307 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2311 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-0902000000-46a669a28212e1d4b617 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0495 C6H6N+ 2 92.0495 -0.02 + 107.0603 C6H7N2+ 2 107.0604 -0.63 + 110.06 C6H8NO+ 2 110.06 -0.73 + 119.0604 C7H7N2+ 2 119.0604 -0.18 + 121.076 C7H9N2+ 2 121.076 0.11 + 135.0554 C2H6FN5O+ 2 135.0551 2.1 + 147.0552 C8H7N2O+ 2 147.0553 -0.44 + 148.0591 C3H8N4O3+ 1 148.0591 0.37 + 235.0876 C15H11N2O+ 3 235.0866 4.37 + 265.0861 C12H12FN3O3+ 2 265.0857 1.34 + 265.1209 C16H15N3O+ 2 265.121 -0.37 + 266.0936 C12H13FN3O3+ 3 266.0935 0.02 + 278.0918 C16H12N3O2+ 1 278.0924 -2.21 + 278.1289 C17H16N3O+ 3 278.1288 0.5 + 290.0919 C17H12N3O2+ 1 290.0924 -1.56 + 290.1285 C18H16N3O+ 2 290.1288 -0.96 + 308.1761 C19H22N3O+ 3 308.1757 1.17 + 309.1792 C14H23N5O3+ 1 309.1795 -1.26 + 318.1236 C19H16N3O2+ 3 318.1237 -0.46 + 336.1701 C20H22N3O2+ 2 336.1707 -1.78 + 374.1861 C23H24N3O2+ 3 374.1863 -0.58 + 383.185 C24H23N4O+ 1 383.1866 -4.2 + 416.1789 C27H25FO3+ 4 416.1782 1.69 + 426.191 C28H24F2N2+ 2 426.1902 1.92 + 454.2238 C27H28N5O2+ 2 454.2238 0.1 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 92.0495 11293784 95 + 107.0603 19872280 167 + 110.06 1024742.9 8 + 119.0604 118579352 999 + 121.076 2230945.8 18 + 135.0554 856139.9 7 + 147.0552 111223968 937 + 148.0591 4242998 35 + 235.0876 3035758.8 25 + 265.0861 1502773.2 12 + 265.1209 3554101.5 29 + 266.0936 1530543 12 + 278.0918 2092635.9 17 + 278.1289 5447864.5 45 + 290.0919 2043320.5 17 + 290.1285 3324688.2 28 + 308.1761 36408480 306 + 309.1792 2847345.5 23 + 318.1236 8568904 72 + 336.1701 8086129.5 68 + 374.1861 6131779 51 + 383.185 2585207 21 + 416.1789 3038146.2 25 + 426.191 1481691.9 12 + 454.2238 12673165 106 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014904.txt b/Eawag/MSBNK-Eawag-EQ10014904.txt new file mode 100644 index 00000000000..dd8fb96214f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014904.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ10014904 +RECORD_TITLE: BI-9508; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100149 +CH$NAME: BI-9508 +CH$NAME: (1R,2R)-N-(2-(difluoromethoxy)ethyl)-N-(4-(4-isopropoxyphenyl)-1-methyl-1H-indazol-7-yl)-2-(pyrimidin-4-yl)cyclopropane-1-carboxamide +CH$NAME: trans-(1R,2R)-N-[2-(difluoromethoxy)ethyl]-N-[1-methyl-4-(4-propan-2-yloxyphenyl)indazol-7-yl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H29F2N5O3 +CH$EXACT_MASS: 521.223846228 +CH$SMILES: CC(C)OC1=CC=C(C=C1)C1=CC=C(N(CCOC(F)F)C(=O)[C@@H]2C[C@H]2C2=CC=NC=N2)C2=C1C=NN2C +CH$IUPAC: InChI=1S/C28H29F2N5O3/c1-17(2)38-19-6-4-18(5-7-19)20-8-9-25(26-23(20)15-33-34(26)3)35(12-13-37-28(29)30)27(36)22-14-21(22)24-10-11-31-16-32-24/h4-11,15-17,21-22,28H,12-14H2,1-3H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:172875019 +CH$LINK: INCHIKEY BZJPCUQQPJJBTP-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.684 min +MS$FOCUSED_ION: BASE_PEAK 522.2307 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2311 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-1930000000-b1225d200a7809e78bea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 2 65.0386 -0.38 + 92.0495 C6H6N+ 2 92.0495 -0.02 + 95.0601 FH6N5+ 2 95.0602 -0.64 + 107.0604 C6H7N2+ 2 107.0604 0.16 + 110.0602 C6H8NO+ 2 110.06 1.01 + 119.0604 C7H7N2+ 2 119.0604 -0.11 + 121.0763 C7H9N2+ 2 121.076 2.44 + 135.0546 C2H6FN5O+ 2 135.0551 -3.55 + 147.0553 C8H7N2O+ 2 147.0553 -0.23 + 148.0594 C3H8N4O3+ 1 148.0591 2.22 + 220.075 C10H9FN4O+ 3 220.0755 -2.25 + 221.0706 C9H8FN5O+ 3 221.0707 -0.42 + 223.0865 C14H11N2O+ 3 223.0866 -0.2 + 224.0944 C14H12N2O+ 3 224.0944 -0.18 + 235.0863 C15H11N2O+ 3 235.0866 -1.34 + 250.097 C15H12N3O+ 1 250.0975 -1.91 + 261.1006 C15H11N5+ 1 261.1009 -1.25 + 262.0982 C13H13FN3O2+ 3 262.0986 -1.8 + 263.1055 C16H13N3O+ 3 263.1053 0.53 + 264.1138 C16H14N3O+ 3 264.1131 2.45 + 265.0851 C12H12FN3O3+ 3 265.0857 -2.35 + 265.1214 C16H15N3O+ 3 265.121 1.7 + 266.0932 C12H13FN3O3+ 3 266.0935 -1.12 + 266.1296 C16H16N3O+ 3 266.1288 3.02 + 278.0933 C16H12N3O2+ 3 278.0924 3.38 + 290.0923 C17H12N3O2+ 2 290.0924 -0.51 + 290.129 C18H16N3O+ 3 290.1288 0.72 + 304.1071 C21H14F2+ 2 304.1058 4.24 + 308.175 C19H22N3O+ 1 308.1757 -2.49 + 366.1345 C22H16N5O+ 3 366.1349 -1.1 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 65.0386 4600557.5 30 + 92.0495 42300488 277 + 95.0601 1927769.9 12 + 107.0604 27726816 182 + 110.0602 5647811.5 37 + 119.0604 152054704 999 + 121.0763 2221252 14 + 135.0546 1583350.6 10 + 147.0553 49399772 324 + 148.0594 841543.7 5 + 220.075 1804126.4 11 + 221.0706 915842.9 6 + 223.0865 2146665.5 14 + 224.0944 23375128 153 + 235.0863 5191309.5 34 + 250.097 5144830 33 + 261.1006 1241315.4 8 + 262.0982 3227995.2 21 + 263.1055 10290905 67 + 264.1138 4816512 31 + 265.0851 2668868.5 17 + 265.1214 3003465 19 + 266.0932 2354686 15 + 266.1296 8417166 55 + 278.0933 1377055.9 9 + 290.0923 4687128.5 30 + 290.129 2649984.2 17 + 304.1071 1115041.8 7 + 308.175 3441889 22 + 366.1345 1691456.4 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014905.txt b/Eawag/MSBNK-Eawag-EQ10014905.txt new file mode 100644 index 00000000000..5da12191324 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014905.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ10014905 +RECORD_TITLE: BI-9508; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100149 +CH$NAME: BI-9508 +CH$NAME: (1R,2R)-N-(2-(difluoromethoxy)ethyl)-N-(4-(4-isopropoxyphenyl)-1-methyl-1H-indazol-7-yl)-2-(pyrimidin-4-yl)cyclopropane-1-carboxamide +CH$NAME: trans-(1R,2R)-N-[2-(difluoromethoxy)ethyl]-N-[1-methyl-4-(4-propan-2-yloxyphenyl)indazol-7-yl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H29F2N5O3 +CH$EXACT_MASS: 521.223846228 +CH$SMILES: CC(C)OC1=CC=C(C=C1)C1=CC=C(N(CCOC(F)F)C(=O)[C@@H]2C[C@H]2C2=CC=NC=N2)C2=C1C=NN2C +CH$IUPAC: InChI=1S/C28H29F2N5O3/c1-17(2)38-19-6-4-18(5-7-19)20-8-9-25(26-23(20)15-33-34(26)3)35(12-13-37-28(29)30)27(36)22-14-21(22)24-10-11-31-16-32-24/h4-11,15-17,21-22,28H,12-14H2,1-3H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:172875019 +CH$LINK: INCHIKEY BZJPCUQQPJJBTP-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.684 min +MS$FOCUSED_ION: BASE_PEAK 522.2307 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2311 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-4930000000-1a175d6599c17e90b0a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 2 65.0386 -0.15 + 68.0495 C4H6N+ 1 68.0495 -0.15 + 80.0495 C5H6N+ 2 80.0495 -0.03 + 92.0494 C6H6N+ 2 92.0495 -0.43 + 94.0524 FH5N5+ 2 94.0523 0.07 + 107.0603 C6H7N2+ 2 107.0604 -0.7 + 110.06 C6H8NO+ 2 110.06 -0.24 + 118.0522 C7H6N2+ 2 118.0525 -2.97 + 119.0603 C7H7N2+ 2 119.0604 -0.3 + 121.0759 C7H9N2+ 2 121.076 -0.65 + 147.0552 C8H7N2O+ 2 147.0553 -0.33 + 181.0646 C8H8FN3O+ 2 181.0646 -0.2 + 182.0597 C7H7FN4O+ 2 182.0598 -0.84 + 183.0682 C12H9NO+ 4 183.0679 2.01 + 196.0757 C13H10NO+ 2 196.0757 -0.2 + 210.0795 C13H10N2O+ 4 210.0788 3.27 + 211.0865 C13H11N2O+ 3 211.0866 -0.2 + 222.0778 C12H8N5+ 3 222.0774 1.71 + 224.0945 C14H12N2O+ 4 224.0944 0.23 + 235.0866 C15H11N2O+ 4 235.0866 -0.11 + 236.0816 C14H10N3O+ 1 236.0818 -0.86 + 238.0987 C11H13FN3O2+ 4 238.0986 0.15 + 250.097 C15H12N3O+ 1 250.0975 -1.85 + 262.0976 C13H13FN3O2+ 3 262.0986 -3.9 + 263.1059 C16H13N3O+ 3 263.1053 2.15 + 265.0845 C12H12FN3O3+ 2 265.0857 -4.54 + 265.1197 C16H15N3O+ 1 265.121 -4.86 + 276.1124 C17H14N3O+ 1 276.1131 -2.84 + 277.0853 C16H11N3O2+ 3 277.0846 2.67 + 290.0918 C17H12N3O2+ 1 290.0924 -2.09 + 290.1293 C18H16N3O+ 3 290.1288 1.67 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 65.0386 20090544 145 + 68.0495 1379880.2 10 + 80.0495 3626524 26 + 92.0494 86563280 628 + 94.0524 814983.4 5 + 107.0603 28893188 209 + 110.06 9930882 72 + 118.0522 1770858.9 12 + 119.0603 137599648 999 + 121.0759 2149605.8 15 + 147.0552 16597075 120 + 181.0646 1187583.6 8 + 182.0597 1329087.4 9 + 183.0682 1337334.4 9 + 196.0757 1751722 12 + 210.0795 2280859.2 16 + 211.0865 7146394.5 51 + 222.0778 1399146.1 10 + 224.0945 22506030 163 + 235.0866 3596755 26 + 236.0816 4259382 30 + 238.0987 980037.3 7 + 250.097 7108900 51 + 262.0976 8799316 63 + 263.1059 9298783 67 + 265.0845 1746455.6 12 + 265.1197 1329472.6 9 + 276.1124 1589447.5 11 + 277.0853 1025603.8 7 + 290.0918 2461124 17 + 290.1293 1041723.2 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014906.txt b/Eawag/MSBNK-Eawag-EQ10014906.txt new file mode 100644 index 00000000000..287bb268e60 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014906.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ10014906 +RECORD_TITLE: BI-9508; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100149 +CH$NAME: BI-9508 +CH$NAME: (1R,2R)-N-(2-(difluoromethoxy)ethyl)-N-(4-(4-isopropoxyphenyl)-1-methyl-1H-indazol-7-yl)-2-(pyrimidin-4-yl)cyclopropane-1-carboxamide +CH$NAME: trans-(1R,2R)-N-[2-(difluoromethoxy)ethyl]-N-[1-methyl-4-(4-propan-2-yloxyphenyl)indazol-7-yl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H29F2N5O3 +CH$EXACT_MASS: 521.223846228 +CH$SMILES: CC(C)OC1=CC=C(C=C1)C1=CC=C(N(CCOC(F)F)C(=O)[C@@H]2C[C@H]2C2=CC=NC=N2)C2=C1C=NN2C +CH$IUPAC: InChI=1S/C28H29F2N5O3/c1-17(2)38-19-6-4-18(5-7-19)20-8-9-25(26-23(20)15-33-34(26)3)35(12-13-37-28(29)30)27(36)22-14-21(22)24-10-11-31-16-32-24/h4-11,15-17,21-22,28H,12-14H2,1-3H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:172875019 +CH$LINK: INCHIKEY BZJPCUQQPJJBTP-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.684 min +MS$FOCUSED_ION: BASE_PEAK 522.2307 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2311 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9830000000-4f7d00e75382b67756ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 2 65.0386 -0.38 + 68.0496 C4H6N+ 1 68.0495 1.54 + 80.0494 C5H6N+ 2 80.0495 -0.6 + 92.0494 C6H6N+ 2 92.0495 -0.76 + 95.0599 FH6N5+ 2 95.0602 -2.81 + 107.0603 C6H7N2+ 2 107.0604 -0.48 + 110.0601 C6H8NO+ 2 110.06 0.24 + 118.0526 C7H6N2+ 2 118.0525 0.84 + 119.0603 C7H7N2+ 2 119.0604 -0.5 + 135.0552 C2H6FN5O+ 2 135.0551 0.75 + 147.0558 C8H7N2O+ 4 147.0553 3.2 + 152.0625 C12H8+ 4 152.0621 2.66 + 165.07 C13H9+ 3 165.0699 0.86 + 181.0644 C8H8FN3O+ 2 181.0646 -1.12 + 182.0597 C7H7FN4O+ 2 182.0598 -1 + 191.072 C14H9N+ 2 191.073 -4.88 + 196.0757 C13H10NO+ 3 196.0757 0.03 + 204.0806 C10H9FN4+ 2 204.0806 0.25 + 205.0752 C9H8FN5+ 2 205.0758 -3.15 + 210.0792 C13H10N2O+ 4 210.0788 2.18 + 211.0866 C13H11N2O+ 3 211.0866 0.01 + 220.0745 C10H9FN4O+ 2 220.0755 -4.47 + 221.0706 C9H8FN5O+ 3 221.0707 -0.77 + 223.0867 C14H11N2O+ 4 223.0866 0.56 + 224.0944 C14H12N2O+ 3 224.0944 -0.18 + 235.0872 C15H11N2O+ 4 235.0866 2.62 + 236.0811 C14H10N3O+ 1 236.0818 -3.12 + 247.0859 C11H10FN5O+ 3 247.0864 -2.1 + 250.0973 C15H12N3O+ 1 250.0975 -0.88 + 262.0978 C13H13FN3O2+ 3 262.0986 -3.2 + 263.105 C16H13N3O+ 1 263.1053 -1.33 + 274.0974 C17H12N3O+ 2 274.0975 -0.32 + 290.0935 C17H12N3O2+ 3 290.0924 3.7 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 65.0386 38290824 404 + 68.0496 1421894.5 15 + 80.0494 4161451 44 + 92.0494 94471784 999 + 95.0599 1050459.4 11 + 107.0603 22524582 238 + 110.0601 10911566 115 + 118.0526 2981906.8 31 + 119.0603 80021016 846 + 135.0552 894564.8 9 + 147.0558 4468489 47 + 152.0625 671243.9 7 + 165.07 1664401.1 17 + 181.0644 1858996.2 19 + 182.0597 1555793.2 16 + 191.072 1599857.8 16 + 196.0757 2086481 22 + 204.0806 1054944.9 11 + 205.0752 1139764.4 12 + 210.0792 2274509 24 + 211.0866 2615484.2 27 + 220.0745 3566405 37 + 221.0706 4069191 43 + 223.0867 5402299.5 57 + 224.0944 10255239 108 + 235.0872 3989345 42 + 236.0811 4642324 49 + 247.0859 1156037.6 12 + 250.0973 4603208 48 + 262.0978 5370192.5 56 + 263.105 2249917.8 23 + 274.0974 925307 9 + 290.0935 1133394.2 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014907.txt b/Eawag/MSBNK-Eawag-EQ10014907.txt new file mode 100644 index 00000000000..93b4675c3b4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014907.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ10014907 +RECORD_TITLE: BI-9508; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100149 +CH$NAME: BI-9508 +CH$NAME: (1R,2R)-N-(2-(difluoromethoxy)ethyl)-N-(4-(4-isopropoxyphenyl)-1-methyl-1H-indazol-7-yl)-2-(pyrimidin-4-yl)cyclopropane-1-carboxamide +CH$NAME: trans-(1R,2R)-N-[2-(difluoromethoxy)ethyl]-N-[1-methyl-4-(4-propan-2-yloxyphenyl)indazol-7-yl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H29F2N5O3 +CH$EXACT_MASS: 521.223846228 +CH$SMILES: CC(C)OC1=CC=C(C=C1)C1=CC=C(N(CCOC(F)F)C(=O)[C@@H]2C[C@H]2C2=CC=NC=N2)C2=C1C=NN2C +CH$IUPAC: InChI=1S/C28H29F2N5O3/c1-17(2)38-19-6-4-18(5-7-19)20-8-9-25(26-23(20)15-33-34(26)3)35(12-13-37-28(29)30)27(36)22-14-21(22)24-10-11-31-16-32-24/h4-11,15-17,21-22,28H,12-14H2,1-3H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:172875019 +CH$LINK: INCHIKEY BZJPCUQQPJJBTP-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.684 min +MS$FOCUSED_ION: BASE_PEAK 522.2307 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2311 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-9500000000-b287833fa8fab9daa204 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 2 65.0386 -0.15 + 67.0415 C4H5N+ 1 67.0417 -1.8 + 68.0493 C4H6N+ 1 68.0495 -2.16 + 78.034 C5H4N+ 2 78.0338 2.13 + 80.0495 C5H6N+ 2 80.0495 0.06 + 92.0494 C6H6N+ 2 92.0495 -0.35 + 94.0527 FH5N5+ 2 94.0523 3.96 + 107.0603 C6H7N2+ 2 107.0604 -0.27 + 110.0601 C6H8NO+ 2 110.06 0.24 + 118.0525 C7H6N2+ 2 118.0525 -0.58 + 119.0604 C7H7N2+ 2 119.0604 -0.05 + 127.0541 C5H6FN3+ 2 127.054 0.42 + 139.0547 C11H7+ 3 139.0542 3.16 + 140.05 C10H6N+ 3 140.0495 3.83 + 151.0549 C12H7+ 3 151.0542 4.78 + 154.0651 C11H8N+ 2 154.0651 -0.2 + 165.07 C13H9+ 2 165.0699 0.68 + 166.065 C12H8N+ 2 166.0651 -0.49 + 167.0729 C12H9N+ 2 167.073 -0.01 + 169.0655 C12H9O+ 3 169.0648 4.03 + 178.0645 C13H8N+ 2 178.0651 -3.62 + 183.0678 C12H9NO+ 2 183.0679 -0.41 + 189.0705 C7H9F2N3O+ 4 189.0708 -1.9 + 190.065 C14H8N+ 2 190.0651 -0.51 + 191.0726 C14H9N+ 2 191.073 -1.69 + 193.0765 C5H9F2N5O+ 4 193.077 -2.32 + 196.0762 C13H10NO+ 4 196.0757 2.68 + 205.0758 C9H8FN5+ 2 205.0758 -0.25 + 206.0844 C6H10F2N5O+ 4 206.0848 -1.78 + 221.0702 C9H8FN5O+ 3 221.0707 -2.42 + 223.0874 C14H11N2O+ 4 223.0866 3.5 + 236.0822 C14H10N3O+ 3 236.0818 1.34 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 65.0386 84573624 999 + 67.0415 1305955.4 15 + 68.0493 1723899.1 20 + 78.034 985443.3 11 + 80.0495 6678383 78 + 92.0494 58649112 692 + 94.0527 1197339 14 + 107.0603 13556945 160 + 110.0601 7278404 85 + 118.0525 3555948.2 42 + 119.0604 29490450 348 + 127.0541 1074530.5 12 + 139.0547 2985397.5 35 + 140.05 1449958.8 17 + 151.0549 1075285.4 12 + 154.0651 3871406.8 45 + 165.07 4627626.5 54 + 166.065 2262702.2 26 + 167.0729 2861853.2 33 + 169.0655 1097246.1 12 + 178.0645 1253116.9 14 + 183.0678 1702140.9 20 + 189.0705 916399.9 10 + 190.065 2186881.5 25 + 191.0726 2455499.2 29 + 193.0765 2241388.5 26 + 196.0762 2602622.2 30 + 205.0758 2973021 35 + 206.0844 1741534.5 20 + 221.0702 3102519 36 + 223.0874 1758562.8 20 + 236.0822 2084125.8 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014908.txt b/Eawag/MSBNK-Eawag-EQ10014908.txt new file mode 100644 index 00000000000..d42280a08d5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014908.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Eawag-EQ10014908 +RECORD_TITLE: BI-9508; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100149 +CH$NAME: BI-9508 +CH$NAME: (1R,2R)-N-(2-(difluoromethoxy)ethyl)-N-(4-(4-isopropoxyphenyl)-1-methyl-1H-indazol-7-yl)-2-(pyrimidin-4-yl)cyclopropane-1-carboxamide +CH$NAME: trans-(1R,2R)-N-[2-(difluoromethoxy)ethyl]-N-[1-methyl-4-(4-propan-2-yloxyphenyl)indazol-7-yl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H29F2N5O3 +CH$EXACT_MASS: 521.223846228 +CH$SMILES: CC(C)OC1=CC=C(C=C1)C1=CC=C(N(CCOC(F)F)C(=O)[C@@H]2C[C@H]2C2=CC=NC=N2)C2=C1C=NN2C +CH$IUPAC: InChI=1S/C28H29F2N5O3/c1-17(2)38-19-6-4-18(5-7-19)20-8-9-25(26-23(20)15-33-34(26)3)35(12-13-37-28(29)30)27(36)22-14-21(22)24-10-11-31-16-32-24/h4-11,15-17,21-22,28H,12-14H2,1-3H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:172875019 +CH$LINK: INCHIKEY BZJPCUQQPJJBTP-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.684 min +MS$FOCUSED_ION: BASE_PEAK 522.2307 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2311 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9500000000-b773492ac45bbbf23b6d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 2 63.0229 0.07 + 65.0386 C5H5+ 2 65.0386 -0.15 + 66.0338 C4H4N+ 1 66.0338 0.31 + 67.0416 C4H5N+ 1 67.0417 -0.78 + 68.0495 C4H6N+ 1 68.0495 0.75 + 77.0387 C6H5+ 2 77.0386 1.18 + 78.0337 FH3N4+ 2 78.0336 1.07 + 79.0289 C4H3N2+ 1 79.0291 -2.36 + 80.0496 C5H6N+ 2 80.0495 1.4 + 89.0385 C7H5+ 2 89.0386 -0.76 + 91.0415 CH4FN4+ 2 91.0415 0.47 + 92.0494 C6H6N+ 2 92.0495 -0.76 + 105.0448 C6H5N2+ 2 105.0447 0.86 + 107.0603 C6H7N2+ 2 107.0604 -0.91 + 113.0389 C9H5+ 2 113.0386 2.45 + 115.0541 C4H6FN3+ 2 115.054 0.66 + 118.0526 C7H6N2+ 2 118.0525 0.78 + 119.0604 C7H7N2+ 2 119.0604 0.08 + 128.05 CH6F2N4O+ 2 128.0504 -3.53 + 139.0544 C11H7+ 2 139.0542 1.19 + 140.0492 C10H6N+ 2 140.0495 -1.95 + 140.0617 C6H7FN3+ 2 140.0619 -1.2 + 145.0651 C10H9O+ 3 145.0648 2.22 + 151.0545 C12H7+ 3 151.0542 1.85 + 152.0622 C12H8+ 2 152.0621 1.15 + 153.0575 C11H7N+ 3 153.0573 1.48 + 154.0651 C11H8N+ 2 154.0651 -0.1 + 155.0603 C10H7N2+ 2 155.0604 -0.17 + 163.0539 C8H6FN3+ 2 163.054 -0.55 + 164.0641 C7H10F2O2+ 1 164.0643 -1.55 + 167.0738 C12H9N+ 3 167.073 4.83 + 169.0645 C12H9O+ 2 169.0648 -2.02 + 170.0596 C6H7FN4O+ 2 170.0598 -1.6 + 178.0653 C13H8N+ 3 178.0651 1.17 + 182.0598 C7H7FN4O+ 2 182.0598 -0.25 + 189.0708 C7H9F2N3O+ 3 189.0708 -0.2 + 190.0654 C14H8N+ 4 190.0651 1.66 + 191.0736 C14H9N+ 4 191.073 3.5 + 194.0604 C13H8NO+ 4 194.06 1.65 + 204.0805 C10H9FN4+ 2 204.0806 -0.58 + 207.0789 C13H9N3+ 1 207.0791 -1.02 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 63.0229 1484083.5 17 + 65.0386 86411648 999 + 66.0338 1377027.9 15 + 67.0416 1651965.9 19 + 68.0495 1136120.8 13 + 77.0387 1796436.2 20 + 78.0337 860586.1 9 + 79.0289 1293539.2 14 + 80.0496 5912426 68 + 89.0385 1016229.4 11 + 91.0415 1446523 16 + 92.0494 23431688 270 + 105.0448 1126732.8 13 + 107.0603 3237582.2 37 + 113.0389 1153423 13 + 115.0541 4057221.5 46 + 118.0526 2472243 28 + 119.0604 11264139 130 + 128.05 720352.4 8 + 139.0544 5823940.5 67 + 140.0492 4609143.5 53 + 140.0617 839774.9 9 + 145.0651 1417607.9 16 + 151.0545 2338912 27 + 152.0622 7247837.5 83 + 153.0575 1759436.1 20 + 154.0651 4326064 50 + 155.0603 2025870.6 23 + 163.0539 2993025.2 34 + 164.0641 1438481 16 + 167.0738 3424381.2 39 + 169.0645 3399174.5 39 + 170.0596 710532.9 8 + 178.0653 1622440.4 18 + 182.0598 1143657.1 13 + 189.0708 947508.9 10 + 190.0654 3763577 43 + 191.0736 1949020.5 22 + 194.0604 1331069.9 15 + 204.0805 1848186.1 21 + 207.0789 1081274.9 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ10014909.txt b/Eawag/MSBNK-Eawag-EQ10014909.txt new file mode 100644 index 00000000000..cc0f3b4cef7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10014909.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Eawag-EQ10014909 +RECORD_TITLE: BI-9508; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100149 +CH$NAME: BI-9508 +CH$NAME: (1R,2R)-N-(2-(difluoromethoxy)ethyl)-N-(4-(4-isopropoxyphenyl)-1-methyl-1H-indazol-7-yl)-2-(pyrimidin-4-yl)cyclopropane-1-carboxamide +CH$NAME: trans-(1R,2R)-N-[2-(difluoromethoxy)ethyl]-N-[1-methyl-4-(4-propan-2-yloxyphenyl)indazol-7-yl]-2-pyrimidin-4-ylcyclopropane-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C28H29F2N5O3 +CH$EXACT_MASS: 521.223846228 +CH$SMILES: CC(C)OC1=CC=C(C=C1)C1=CC=C(N(CCOC(F)F)C(=O)[C@@H]2C[C@H]2C2=CC=NC=N2)C2=C1C=NN2C +CH$IUPAC: InChI=1S/C28H29F2N5O3/c1-17(2)38-19-6-4-18(5-7-19)20-8-9-25(26-23(20)15-33-34(26)3)35(12-13-37-28(29)30)27(36)22-14-21(22)24-10-11-31-16-32-24/h4-11,15-17,21-22,28H,12-14H2,1-3H3/t21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:172875019 +CH$LINK: INCHIKEY BZJPCUQQPJJBTP-FGZHOGPDSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-554 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.684 min +MS$FOCUSED_ION: BASE_PEAK 522.2307 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2311 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9700000000-f901d83fcb28c349bf94 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.023 C5H3+ 2 63.0229 0.38 + 65.0386 C5H5+ 2 65.0386 -0.03 + 66.0338 C4H4N+ 1 66.0338 -0.39 + 67.0416 C4H5N+ 1 67.0417 -0.44 + 77.0387 C6H5+ 2 77.0386 2.07 + 78.0339 C5H4N+ 2 78.0338 1.34 + 79.029 C4H3N2+ 1 79.0291 -0.62 + 80.0494 C5H6N+ 2 80.0495 -1.08 + 89.0386 C7H5+ 2 89.0386 0.36 + 92.0494 C6H6N+ 2 92.0495 -0.6 + 95.0491 C6H7O+ 2 95.0491 0.02 + 105.045 C6H5N2+ 2 105.0447 2.24 + 110.0601 C6H8NO+ 2 110.06 0.18 + 113.0386 C9H5+ 2 113.0386 0.23 + 115.0541 C4H6FN3+ 2 115.054 0.66 + 127.0541 C5H6FN3+ 2 127.054 0.72 + 128.0503 CH6F2N4O+ 2 128.0504 -0.67 + 128.0619 C5H7FN3+ 2 128.0619 0.13 + 139.0544 C11H7+ 2 139.0542 1.41 + 140.0493 C10H6N+ 2 140.0495 -1.51 + 145.0647 C10H9O+ 2 145.0648 -0.51 + 151.0543 C12H7+ 2 151.0542 0.74 + 152.0622 C12H8+ 3 152.0621 1.25 + 153.0575 C11H7N+ 2 153.0573 1.08 + 154.0651 C11H8N+ 2 154.0651 0 + 155.0605 C10H7N2+ 2 155.0604 1.01 + 164.0642 C7H10F2O2+ 1 164.0643 -0.89 + 165.0699 C13H9+ 2 165.0699 -0.06 + 166.0655 C12H8N+ 4 166.0651 2.18 + 167.0732 C12H9N+ 3 167.073 1.64 + 169.0652 C12H9O+ 4 169.0648 2.5 + 170.0599 C6H7FN4O+ 2 170.0598 0.1 + 176.0624 C14H8+ 4 176.0621 2.18 + 179.0599 C7H6FN5+ 2 179.0602 -1.69 + 190.0651 C14H8N+ 2 190.0651 -0.27 + 191.0738 C14H9N+ 3 191.073 4.38 + 194.0603 C13H8NO+ 4 194.06 1.34 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 63.023 4525963.5 78 + 65.0386 57561936 999 + 66.0338 1177262.9 20 + 67.0416 1383082.1 24 + 77.0387 3181217 55 + 78.0339 978939.2 16 + 79.029 802071.9 13 + 80.0494 2391960 41 + 89.0386 3374456.8 58 + 92.0494 8107382.5 140 + 95.0491 2511458.2 43 + 105.045 1101335.8 19 + 110.0601 1137107.1 19 + 113.0386 2498308.2 43 + 115.0541 4685796.5 81 + 127.0541 2400146.2 41 + 128.0503 1409665.2 24 + 128.0619 1309685.1 22 + 139.0544 9617628 166 + 140.0493 6741788 117 + 145.0647 1228398.9 21 + 151.0543 2171322.8 37 + 152.0622 6328895.5 109 + 153.0575 796828 13 + 154.0651 2132913.5 37 + 155.0605 2594580.8 45 + 164.0642 804020.2 13 + 165.0699 1950507 33 + 166.0655 2695118 46 + 167.0732 1096975.6 19 + 169.0652 3661701 63 + 170.0599 1669117.5 28 + 176.0624 2223900.2 38 + 179.0599 4333396.5 75 + 190.0651 2536052.5 44 + 191.0738 772151.2 13 + 194.0603 842062.8 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015101.txt b/Eawag/MSBNK-Eawag-EQ10015101.txt new file mode 100644 index 00000000000..70cc3b36092 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015101.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10015101 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.419 min +MS$FOCUSED_ION: BASE_PEAK 438.1656 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002r-0040900000-8c82c39525da40ba0480 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 275.1303 C14H16FN4O+ 5 275.1303 0.12 + 420.1565 C19H18F4N7+ 1 420.1554 2.47 + 438.166 C19H20F4N7O+ 1 438.166 0.1 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 275.1303 299156512 536 + 420.1565 10431707 18 + 438.166 557444672 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015102.txt b/Eawag/MSBNK-Eawag-EQ10015102.txt new file mode 100644 index 00000000000..54a2e8d0b83 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015102.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ10015102 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.419 min +MS$FOCUSED_ION: BASE_PEAK 438.1656 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0940000000-0579dedf5c92757273ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 190.041 C9H5FN3O+ 3 190.0411 -0.39 + 232.1055 C10H13F3N3+ 3 232.1056 -0.34 + 275.1303 C14H16FN4O+ 6 275.1303 0.01 + 276.1329 C17H18F2O+ 3 276.132 3.04 + 420.1555 C19H18F4N7+ 1 420.1554 0.08 + 438.1644 C19H20F4N7O+ 1 438.166 -3.66 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 190.041 692734080 999 + 232.1055 23956160 34 + 275.1303 287914112 415 + 276.1329 4935941 7 + 420.1555 8055559 11 + 438.1644 4958288 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015103.txt b/Eawag/MSBNK-Eawag-EQ10015103.txt new file mode 100644 index 00000000000..cbb677d2a33 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015103.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10015103 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.419 min +MS$FOCUSED_ION: BASE_PEAK 438.1656 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0900000000-25283c820e964eced965 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 190.041 C9H5FN3O+ 3 190.0411 -0.47 + 232.1057 C10H13F3N3+ 5 232.1056 0.32 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 190.041 935146176 999 + 232.1057 19501490 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015104.txt b/Eawag/MSBNK-Eawag-EQ10015104.txt new file mode 100644 index 00000000000..2e3a923e519 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015104.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10015104 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.419 min +MS$FOCUSED_ION: BASE_PEAK 438.1656 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0900000000-1d991e76d1e1705f89ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -1.57 + 108.0244 C6H3FN+ 2 108.0244 -0.23 + 110.0401 C6H5FN+ 2 110.0401 0.08 + 126.0353 C6H5FNO+ 2 126.035 2.86 + 136.0191 C2H2F2N4O+ 2 136.0191 0.1 + 163.03 C3H3F2N5O+ 2 163.03 0.15 + 164.0428 F4H4N6+ 3 164.0428 0.21 + 190.041 C9H5FN3O+ 3 190.0411 -0.39 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0541 3759680 4 + 108.0244 28495224 34 + 110.0401 20889866 25 + 126.0353 9614695 11 + 136.0191 14450177 17 + 163.03 29840114 36 + 164.0428 1928643.2 2 + 190.041 814724096 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015105.txt b/Eawag/MSBNK-Eawag-EQ10015105.txt new file mode 100644 index 00000000000..a73fdfb174f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015105.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10015105 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.419 min +MS$FOCUSED_ION: BASE_PEAK 438.1656 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0900000000-de0476ed46c979c3a81a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 1.14 + 108.0243 C6H3FN+ 2 108.0244 -0.72 + 110.04 C6H5FN+ 2 110.0401 -0.33 + 126.0349 C6H5FNO+ 2 126.035 -0.47 + 134.0398 C3H4F2N4+ 2 134.0399 -0.21 + 136.0191 C2H2F2N4O+ 2 136.0191 0.1 + 163.0302 C8H4FN2O+ 2 163.0302 -0.05 + 190.041 C9H5FN3O+ 3 190.0411 -0.55 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0543 4155079.5 9 + 108.0243 170416112 387 + 110.04 53950716 122 + 126.0349 64116244 145 + 134.0398 5606307 12 + 136.0191 38593688 87 + 163.0302 53378528 121 + 190.041 439182176 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015106.txt b/Eawag/MSBNK-Eawag-EQ10015106.txt new file mode 100644 index 00000000000..d49aa9660d1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015106.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10015106 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.419 min +MS$FOCUSED_ION: BASE_PEAK 438.1656 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-43aa140d2b7b62ef986f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 99.0241 C5H4FO+ 2 99.0241 -0.09 + 106.0287 C6H4NO+ 2 106.0287 -0.81 + 107.0291 C7H4F+ 2 107.0292 -0.41 + 108.0244 C6H3FN+ 2 108.0244 -0.44 + 110.04 C6H5FN+ 2 110.0401 -0.54 + 126.035 C6H5FNO+ 2 126.035 -0.11 + 136.0193 C7H3FNO+ 2 136.0193 -0.36 + 140.0504 C2H6F2N4O+ 2 140.0504 -0.4 + 163.0301 C8H4FN2O+ 2 163.0302 -0.61 + 190.0411 C9H5FN3O+ 3 190.0411 -0.15 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 99.0241 4983691.5 11 + 106.0287 4386268 9 + 107.0291 16695283 37 + 108.0244 446782784 999 + 110.04 53240736 119 + 126.035 156102080 349 + 136.0193 37812456 84 + 140.0504 8916307 19 + 163.0301 36600588 81 + 190.0411 157973744 353 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015107.txt b/Eawag/MSBNK-Eawag-EQ10015107.txt new file mode 100644 index 00000000000..4585c0ae114 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015107.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10015107 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.419 min +MS$FOCUSED_ION: BASE_PEAK 438.1656 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-1900000000-90f911dbda72f9734425 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0135 C3H2F+ 1 57.0135 -0.61 + 81.0135 C5H2F+ 2 81.0135 0.24 + 82.0087 C4HFN+ 1 82.0088 -0.43 + 99.024 C5H4FO+ 2 99.0241 -0.63 + 106.0286 C6H4NO+ 2 106.0287 -0.88 + 107.0291 C7H4F+ 2 107.0292 -0.12 + 108.0244 C6H3FN+ 2 108.0244 -0.37 + 110.0401 C6H5FN+ 2 110.0401 0.15 + 126.0349 C6H5FNO+ 2 126.035 -0.23 + 136.0197 C7H3FNO+ 2 136.0193 2.78 + 140.0503 C2H6F2N4O+ 2 140.0504 -0.51 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 57.0135 43323572 78 + 81.0135 24201750 43 + 82.0087 25551322 46 + 99.024 2706794.8 4 + 106.0286 6113099.5 11 + 107.0291 11102363 20 + 108.0244 552005120 999 + 110.0401 6073281 10 + 126.0349 175852656 318 + 136.0197 2943581.5 5 + 140.0503 12210340 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015108.txt b/Eawag/MSBNK-Eawag-EQ10015108.txt new file mode 100644 index 00000000000..0e71230a03e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015108.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10015108 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.419 min +MS$FOCUSED_ION: BASE_PEAK 438.1656 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-7900000000-aee549ae372d16c4467a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0135 C3H2F+ 1 57.0135 -0.21 + 58.0087 C2HFN+ 1 58.0088 -1.47 + 63.0229 C5H3+ 2 63.0229 -0.47 + 64.018 C4H2N+ 1 64.0182 -2.08 + 75.0041 C3HF2+ 1 75.0041 -0.03 + 81.0135 C5H2F+ 2 81.0135 -0.04 + 82.0088 C4HFN+ 1 82.0088 0.03 + 88.018 CHFN4+ 2 88.018 0.02 + 106.0288 C6H4NO+ 2 106.0287 0.99 + 107.0294 C7H4F+ 2 107.0292 2.3 + 108.0244 C6H3FN+ 2 108.0244 -0.15 + 126.035 C6H5FNO+ 2 126.035 0.13 + 140.0504 C2H6F2N4O+ 2 140.0504 -0.08 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 57.0135 145449264 551 + 58.0087 8603412 32 + 63.0229 5654290 21 + 64.018 3063871.5 11 + 75.0041 2856081.8 10 + 81.0135 60471944 229 + 82.0088 88607648 335 + 88.018 3950047.8 14 + 106.0288 3216118.5 12 + 107.0294 4883237.5 18 + 108.0244 263688000 999 + 126.035 82692456 313 + 140.0504 6223521.5 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015109.txt b/Eawag/MSBNK-Eawag-EQ10015109.txt new file mode 100644 index 00000000000..1659ef09e71 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015109.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10015109 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-468 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.419 min +MS$FOCUSED_ION: BASE_PEAK 438.1656 +MS$FOCUSED_ION: PRECURSOR_M/Z 438.166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a59-9200000000-ed21969a4a6f6eeb05f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0135 C3H2F+ 1 57.0135 -0.47 + 58.0087 C2HFN+ 1 58.0088 -0.15 + 61.0072 C5H+ 2 61.0073 -1.44 + 63.0229 C5H3+ 2 63.0229 0.25 + 64.0182 C4H2N+ 1 64.0182 0.66 + 75.0041 C3HF2+ 1 75.0041 0.58 + 81.0134 C5H2F+ 2 81.0135 -0.89 + 82.0087 C4HFN+ 1 82.0088 -0.34 + 88.018 CHFN4+ 2 88.018 0.37 + 108.0244 C6H3FN+ 2 108.0244 -0.08 + 126.035 C6H5FNO+ 2 126.035 -0.05 + 140.0505 C2H6F2N4O+ 2 140.0504 0.47 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 57.0135 172490080 999 + 58.0087 20958134 121 + 61.0072 3616774.5 20 + 63.0229 6604781 38 + 64.0182 9151141 53 + 75.0041 2570080.5 14 + 81.0134 53190840 308 + 82.0087 112909432 653 + 88.018 4114248.2 23 + 108.0244 72808696 421 + 126.035 33893108 196 + 140.0505 5079249.5 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015151.txt b/Eawag/MSBNK-Eawag-EQ10015151.txt new file mode 100644 index 00000000000..456d59b96ce --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015151.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ10015151 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-466 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.408 min +MS$FOCUSED_ION: BASE_PEAK 293.1757 +MS$FOCUSED_ION: PRECURSOR_M/Z 436.1514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000900000-bfead5c88c8096ff3923 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.0284 C5H3F3N3- 3 162.0285 -0.18 + 162.0475 C13H6- 4 162.0475 0.29 + 176.0442 C6H5F3N3- 3 176.0441 0.46 + 219.0688 C10H8FN4O- 3 219.0688 0.38 + 384.145 C17H18F4N5O- 1 384.1453 -0.69 + 436.1515 C19H18F4N7O- 1 436.1514 0.07 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 162.0284 31425.1 12 + 162.0475 26337.1 10 + 176.0442 29661 11 + 219.0688 20495.8 8 + 384.145 65111 26 + 436.1515 2479965.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015152.txt b/Eawag/MSBNK-Eawag-EQ10015152.txt new file mode 100644 index 00000000000..af858917363 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015152.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10015152 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-466 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.408 min +MS$FOCUSED_ION: BASE_PEAK 293.1757 +MS$FOCUSED_ION: PRECURSOR_M/Z 436.1514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-1921200000-f3f8f712343821258ef2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0098 C2N3- 1 66.0098 -0.14 + 68.0254 C2H2N3- 1 68.0254 -0.14 + 134.0411 C8H5FN- 2 134.0412 -0.13 + 162.0474 C8H5FN3- 3 162.0473 0.39 + 167.0628 C8H8FN2O- 2 167.0626 0.99 + 176.044 C6H5F3N3- 3 176.0441 -0.41 + 219.0687 C10H8FN4O- 4 219.0688 -0.11 + 384.1447 C17H18F4N5O- 1 384.1453 -1.56 + 436.1517 C19H18F4N7O- 1 436.1514 0.56 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 66.0098 59663.6 81 + 68.0254 54996.1 74 + 134.0411 43083.3 58 + 162.0474 732856.9 999 + 167.0628 21619.2 29 + 176.044 131089.3 178 + 219.0687 243571.7 332 + 384.1447 110069.7 150 + 436.1517 280462.3 382 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015153.txt b/Eawag/MSBNK-Eawag-EQ10015153.txt new file mode 100644 index 00000000000..acc04c92c54 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015153.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10015153 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-466 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.408 min +MS$FOCUSED_ION: BASE_PEAK 293.1757 +MS$FOCUSED_ION: PRECURSOR_M/Z 436.1514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-3900000000-e4ab8128f820d97c6dc2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0099 C2N3- 1 66.0098 1.25 + 68.0254 C2H2N3- 1 68.0254 -0.25 + 115.0119 CH2F3N2O- 1 115.0125 -4.71 + 134.0411 C8H5FN- 2 134.0412 -0.47 + 161.0331 C6H4F3N2- 2 161.0332 -0.51 + 162.0476 C13H6- 4 162.0475 0.66 + 167.0631 C8H8FN2O- 2 167.0626 3.18 + 176.0441 C6H5F3N3- 3 176.0441 -0.23 + 219.0687 C10H8FN4O- 4 219.0688 -0.11 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 66.0099 41324.9 46 + 68.0254 394018.4 447 + 115.0119 7722.6 8 + 134.0411 247752.3 281 + 161.0331 13970.2 15 + 162.0476 879268.9 999 + 167.0631 8418.5 9 + 176.0441 134533 152 + 219.0687 19950.4 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015154.txt b/Eawag/MSBNK-Eawag-EQ10015154.txt new file mode 100644 index 00000000000..572507bba11 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015154.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10015154 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-466 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.408 min +MS$FOCUSED_ION: BASE_PEAK 293.1757 +MS$FOCUSED_ION: PRECURSOR_M/Z 436.1514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9600000000-15a3f62e91712228f797 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0096 C2N3- 1 66.0098 -2.1 + 68.0254 C2H2N3- 1 68.0254 -0.59 + 95.03 CH3F2N3- 2 95.0301 -0.81 + 114.0346 C3H3FN4- 2 114.0347 -1.02 + 115.0114 C4HF2N2- 1 115.0113 0.72 + 134.0411 C8H5FN- 2 134.0412 -0.47 + 135.0356 C2H3F2N5- 1 135.0362 -4.38 + 161.0331 C6H4F3N2- 2 161.0332 -0.41 + 162.0284 C5H3F3N3- 3 162.0285 -0.18 + 162.0472 C8H5FN3- 3 162.0473 -0.36 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 66.0096 18291.1 19 + 68.0254 916844.4 999 + 95.03 15993.2 17 + 114.0346 48297.3 52 + 115.0114 32735.2 35 + 134.0411 237821.1 259 + 135.0356 11611 12 + 161.0331 18222.9 19 + 162.0284 141042.3 153 + 162.0472 206120.2 224 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015155.txt b/Eawag/MSBNK-Eawag-EQ10015155.txt new file mode 100644 index 00000000000..27c043cabeb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015155.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ10015155 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-466 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.408 min +MS$FOCUSED_ION: BASE_PEAK 293.1757 +MS$FOCUSED_ION: PRECURSOR_M/Z 436.1514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-772430125330190a9ab1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0096 C2N3- 1 66.0098 -2.1 + 68.0254 C2H2N3- 1 68.0254 -0.59 + 95.0052 C4FN2- 1 95.0051 0.6 + 115.0112 C4HF2N2- 1 115.0113 -0.87 + 134.0411 C8H5FN- 2 134.0412 -0.02 + 161.0332 C6H4F3N2- 2 161.0332 -0.03 + 162.0285 C5H3F3N3- 3 162.0285 0.57 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 66.0096 9217.8 7 + 68.0254 1152405.4 999 + 95.0052 12774.6 11 + 115.0112 48255.1 41 + 134.0411 103023.8 89 + 161.0332 13592.6 11 + 162.0285 60409.5 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015156.txt b/Eawag/MSBNK-Eawag-EQ10015156.txt new file mode 100644 index 00000000000..29b93b4a3d4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015156.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ10015156 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-466 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.408 min +MS$FOCUSED_ION: BASE_PEAK 293.1757 +MS$FOCUSED_ION: PRECURSOR_M/Z 436.1514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-0d406138d722080ce806 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 -0.7 + 95.005 C4FN2- 1 95.0051 -0.77 + 114.0347 C3H3FN4- 2 114.0347 0.19 + 115.0112 C4HF2N2- 1 115.0113 -1.27 + 134.0411 C8H5FN- 2 134.0412 -0.02 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 68.0254 1176914.4 999 + 95.005 24024.8 20 + 114.0347 31332 26 + 115.0112 41452.6 35 + 134.0411 34023.7 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015157.txt b/Eawag/MSBNK-Eawag-EQ10015157.txt new file mode 100644 index 00000000000..bd2ac5f7fa2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015157.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10015157 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-466 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.408 min +MS$FOCUSED_ION: BASE_PEAK 293.1757 +MS$FOCUSED_ION: PRECURSOR_M/Z 436.1514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-9ee312a7e1275f891321 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0193 C4H2N- 1 64.0193 0.04 + 68.0254 C2H2N3- 1 68.0254 -0.7 + 95.0051 C4FN2- 1 95.0051 0.52 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 64.0193 12918.7 11 + 68.0254 1081295.9 999 + 95.0051 23447.6 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015158.txt b/Eawag/MSBNK-Eawag-EQ10015158.txt new file mode 100644 index 00000000000..606bf0b1c3a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015158.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10015158 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-466 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.408 min +MS$FOCUSED_ION: BASE_PEAK 293.1757 +MS$FOCUSED_ION: PRECURSOR_M/Z 436.1514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-edcbd6d97fd7abde8450 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 -0.59 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 68.0254 693379.9 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015159.txt b/Eawag/MSBNK-Eawag-EQ10015159.txt new file mode 100644 index 00000000000..f8df2a217a4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015159.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10015159 +RECORD_TITLE: BI-6199; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100151 +CH$NAME: BI-6199 +CH$NAME: 3-Fluoro-N-methyl-N-(2-methyl-2-((5-(trifluoromethyl)pyrimidin-2-YL)amino)propyl)-2-(2H-1,2,3-triazol-2-YL)benzamide +CH$NAME: 3-fluoro-N-methyl-N-[2-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]-2-(triazol-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H19F4N7O +CH$EXACT_MASS: 437.158721108 +CH$SMILES: CN(CC(C)(C)NC1=NC=C(C=N1)C(F)(F)F)C(=O)C1=C(N2N=CC=N2)C(F)=CC=C1 +CH$IUPAC: InChI=1S/C19H19F4N7O/c1-18(2,28-17-24-9-12(10-25-17)19(21,22)23)11-29(3)16(31)13-5-4-6-14(20)15(13)30-26-7-8-27-30/h4-10H,11H2,1-3H3,(H,24,25,28) +CH$LINK: PUBCHEM CID:172873282 +CH$LINK: INCHIKEY ODQDVAHMMNFXKP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-466 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.408 min +MS$FOCUSED_ION: BASE_PEAK 293.1757 +MS$FOCUSED_ION: PRECURSOR_M/Z 436.1514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-edcbd6d97fd7abde8450 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 -0.7 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 68.0254 407470.7 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015203.txt b/Eawag/MSBNK-Eawag-EQ10015203.txt new file mode 100644 index 00000000000..b1669855c0a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015203.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10015203 +RECORD_TITLE: BI-4732; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100152 +CH$NAME: BI-4732 +CH$NAME: (1R,4R)-5-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H36N10O2 +CH$EXACT_MASS: 592.302270392 +CH$SMILES: COC1=C(C=NC=C1)C1=NC(C)=C2C=NN(C2=C1)C1=NC(N2C[C@H]3C[C@@H]2CO3)=C2N=C(N(C)C2=C1)N1CCN2CCC[C@@H]2C1 +CH$IUPAC: InChI=1S/C32H36N10O2/c1-19-23-15-34-42(26(23)12-25(35-19)24-14-33-7-6-28(24)43-3)29-13-27-30(31(36-29)41-17-22-11-21(41)18-44-22)37-32(38(27)2)40-10-9-39-8-4-5-20(39)16-40/h6-7,12-15,20-22H,4-5,8-11,16-18H2,1-3H3/t20-,21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:164514234 +CH$LINK: INCHIKEY WWLFWVFVYAPDGW-YPAWHYETSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.980 min +MS$FOCUSED_ION: BASE_PEAK 297.1581 +MS$FOCUSED_ION: PRECURSOR_M/Z 593.3095 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0000090000-b20197c468c54fa0c923 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0491 C5H7O+ 1 83.0491 0.07 + 96.0808 C6H10N+ 1 96.0808 -0.11 + 97.0886 C6H11N+ 1 97.0886 0.3 + 98.0968 C6H12N+ 1 98.0964 4.21 + 108.081 C7H10N+ 1 108.0808 1.69 + 110.0966 C7H12N+ 1 110.0964 1.41 + 125.1069 C7H13N2+ 1 125.1073 -3.39 + 401.1708 C20H19N9O+ 2 401.1707 0.3 + 411.1672 C22H19N8O+ 2 411.1676 -0.97 + 414.1786 C21H20N9O+ 2 414.1785 0.14 + 426.1776 C22H20N9O+ 1 426.1785 -2.13 + 428.1961 C22H22N9O+ 2 428.1942 4.39 + 438.1802 C23H20N9O+ 2 438.1785 3.81 + 466.2101 C25H24N9O+ 2 466.2098 0.52 + 482.2035 C25H24N9O2+ 1 482.2047 -2.53 + 484.2203 C25H26N9O2+ 1 484.2204 -0.11 + 494.2404 C27H28N9O+ 2 494.2411 -1.54 + 496.2198 C26H26N9O2+ 1 496.2204 -1.19 + 575.298 C32H35N10O+ 1 575.299 -1.63 + 593.3096 C32H37N10O2+ 1 593.3095 0.09 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 83.0491 53081.1 3 + 96.0808 429288.4 24 + 97.0886 454366.1 26 + 98.0968 48263.4 2 + 108.081 135745 7 + 110.0966 171253.9 9 + 125.1069 31262.5 1 + 401.1708 165893.4 9 + 411.1672 125598.8 7 + 414.1786 385955 22 + 426.1776 45468.6 2 + 428.1961 179515.4 10 + 438.1802 80072.8 4 + 466.2101 43555.3 2 + 482.2035 375358.4 21 + 484.2203 31534.9 1 + 494.2404 150910.8 8 + 496.2198 317291.1 18 + 575.298 335680.9 19 + 593.3096 17438304 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015204.txt b/Eawag/MSBNK-Eawag-EQ10015204.txt new file mode 100644 index 00000000000..24c464d8a0b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015204.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-Eawag-EQ10015204 +RECORD_TITLE: BI-4732; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100152 +CH$NAME: BI-4732 +CH$NAME: (1R,4R)-5-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H36N10O2 +CH$EXACT_MASS: 592.302270392 +CH$SMILES: COC1=C(C=NC=C1)C1=NC(C)=C2C=NN(C2=C1)C1=NC(N2C[C@H]3C[C@@H]2CO3)=C2N=C(N(C)C2=C1)N1CCN2CCC[C@@H]2C1 +CH$IUPAC: InChI=1S/C32H36N10O2/c1-19-23-15-34-42(26(23)12-25(35-19)24-14-33-7-6-28(24)43-3)29-13-27-30(31(36-29)41-17-22-11-21(41)18-44-22)37-32(38(27)2)40-10-9-39-8-4-5-20(39)16-40/h6-7,12-15,20-22H,4-5,8-11,16-18H2,1-3H3/t20-,21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:164514234 +CH$LINK: INCHIKEY WWLFWVFVYAPDGW-YPAWHYETSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.980 min +MS$FOCUSED_ION: BASE_PEAK 297.1581 +MS$FOCUSED_ION: PRECURSOR_M/Z 593.3095 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ot-4101920000-84fb6e695e57fa333487 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 0.86 + 69.0571 C4H7N+ 1 69.0573 -2.74 + 70.0651 C4H8N+ 1 70.0651 -0.57 + 82.065 C5H8N+ 1 82.0651 -1.06 + 83.0491 C5H7O+ 1 83.0491 -0.3 + 84.0807 C5H10N+ 1 84.0808 -1.05 + 96.0807 C6H10N+ 1 96.0808 -0.51 + 97.0887 C6H11N+ 1 97.0886 0.62 + 108.0807 C7H10N+ 1 108.0808 -0.56 + 109.0884 C7H11N+ 1 109.0886 -1.59 + 110.0964 C7H12N+ 1 110.0964 0.03 + 123.0917 C7H11N2+ 1 123.0917 0.25 + 125.1073 C7H13N2+ 1 125.1073 -0.09 + 188.0931 C9H10N5+ 1 188.0931 0.34 + 227.0927 C12H11N4O+ 1 227.0927 -0.19 + 358.1397 C17H14N10+ 2 358.1397 -0.25 + 370.1393 C18H14N10+ 2 370.1397 -1.28 + 372.1564 C20H18N7O+ 3 372.1567 -1 + 383.1367 C20H15N8O+ 2 383.1363 0.85 + 397.1517 C21H17N8O+ 2 397.152 -0.67 + 401.1706 C20H19N9O+ 2 401.1707 -0.23 + 411.1664 C22H19N8O+ 1 411.1676 -3.05 + 412.1633 C21H18N9O+ 2 412.1629 1.01 + 413.1748 C28H21N4+ 1 413.1761 -3.07 + 414.1786 C21H20N9O+ 2 414.1785 0.07 + 424.1641 C24H20N6O2+ 2 424.1642 -0.21 + 426.1785 C22H20N9O+ 2 426.1785 0.02 + 428.1951 C22H22N9O+ 2 428.1942 2.1 + 436.1643 C25H20N6O2+ 2 436.1642 0.1 + 438.1796 C23H20N9O+ 2 438.1785 2.34 + 440.1954 C23H22N9O+ 2 440.1942 2.84 + 450.1803 C26H22N6O2+ 2 450.1799 0.88 + 452.1945 C24H22N9O+ 2 452.1942 0.76 + 453.2013 C24H23N9O+ 2 453.202 -1.49 + 464.1944 C25H22N9O+ 2 464.1942 0.57 + 482.2039 C25H24N9O2+ 1 482.2047 -1.71 + 496.2189 C26H26N9O2+ 1 496.2204 -3.1 + 510.2418 C32H28N7+ 1 510.2401 3.38 + 521.2519 C28H29N10O+ 2 521.252 -0.24 + 523.269 C30H33N7O2+ 2 523.269 -0.05 + 549.2824 C32H35N7O2+ 2 549.2847 -4.16 + 575.2971 C32H35N10O+ 1 575.299 -3.22 + 593.3095 C32H37N10O2+ 1 593.3095 -0.01 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 68.0495 140276 95 + 69.0571 116709.8 79 + 70.0651 71877.4 49 + 82.065 149429.2 102 + 83.0491 108141.8 73 + 84.0807 71520.6 48 + 96.0807 1462641.8 999 + 97.0887 837087.9 571 + 108.0807 288876.1 197 + 109.0884 41270.6 28 + 110.0964 484221.1 330 + 123.0917 153198.6 104 + 125.1073 99007.9 67 + 188.0931 79553.4 54 + 227.0927 68862.2 47 + 358.1397 129023.6 88 + 370.1393 108114.4 73 + 372.1564 175199.5 119 + 383.1367 209837.1 143 + 397.1517 253093.2 172 + 401.1706 131380.2 89 + 411.1664 478184.9 326 + 412.1633 331028.7 226 + 413.1748 228850.9 156 + 414.1786 995336.6 679 + 424.1641 210269.7 143 + 426.1785 394855.8 269 + 428.1951 459418.7 313 + 436.1643 98091.7 66 + 438.1796 310860.4 212 + 440.1954 231417.9 158 + 450.1803 237152 161 + 452.1945 465662 318 + 453.2013 50124.8 34 + 464.1944 463919.2 316 + 482.2039 616329.9 420 + 496.2189 517289.7 353 + 510.2418 99486.3 67 + 521.2519 102185.5 69 + 523.269 162559.5 111 + 549.2824 40213.8 27 + 575.2971 62866.3 42 + 593.3095 956423.9 653 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015205.txt b/Eawag/MSBNK-Eawag-EQ10015205.txt new file mode 100644 index 00000000000..1537d9b231c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015205.txt @@ -0,0 +1,156 @@ +ACCESSION: MSBNK-Eawag-EQ10015205 +RECORD_TITLE: BI-4732; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100152 +CH$NAME: BI-4732 +CH$NAME: (1R,4R)-5-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H36N10O2 +CH$EXACT_MASS: 592.302270392 +CH$SMILES: COC1=C(C=NC=C1)C1=NC(C)=C2C=NN(C2=C1)C1=NC(N2C[C@H]3C[C@@H]2CO3)=C2N=C(N(C)C2=C1)N1CCN2CCC[C@@H]2C1 +CH$IUPAC: InChI=1S/C32H36N10O2/c1-19-23-15-34-42(26(23)12-25(35-19)24-14-33-7-6-28(24)43-3)29-13-27-30(31(36-29)41-17-22-11-21(41)18-44-22)37-32(38(27)2)40-10-9-39-8-4-5-20(39)16-40/h6-7,12-15,20-22H,4-5,8-11,16-18H2,1-3H3/t20-,21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:164514234 +CH$LINK: INCHIKEY WWLFWVFVYAPDGW-YPAWHYETSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.980 min +MS$FOCUSED_ION: BASE_PEAK 297.1581 +MS$FOCUSED_ION: PRECURSOR_M/Z 593.3095 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ot-9326700000-e549be89bc86c7bc431b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 -1.05 + 68.0495 C4H6N+ 1 68.0495 -0.26 + 69.0573 C4H7N+ 1 69.0573 0.13 + 70.0652 C4H8N+ 1 70.0651 0.84 + 80.0494 C5H6N+ 1 80.0495 -0.7 + 81.0571 C5H7N+ 1 81.0573 -2.06 + 82.0652 C5H8N+ 1 82.0651 0.33 + 83.0492 C5H7O+ 1 83.0491 0.62 + 84.0808 C5H10N+ 1 84.0808 0.31 + 94.0652 C6H8N+ 1 94.0651 0.99 + 95.0606 C5H7N2+ 1 95.0604 2.39 + 96.0807 C6H10N+ 1 96.0808 -0.51 + 97.0764 C5H9N2+ 1 97.076 3.79 + 97.0887 C6H11N+ 1 97.0886 1.01 + 98.0964 C6H12N+ 1 98.0964 -0.38 + 108.0807 C7H10N+ 1 108.0808 -0.71 + 109.0757 C6H9N2+ 1 109.076 -2.76 + 110.0965 C7H12N+ 1 110.0964 0.86 + 111.0914 C6H11N2+ 1 111.0917 -2.82 + 123.0918 C7H11N2+ 1 123.0917 1.06 + 125.1076 C7H13N2+ 1 125.1073 2.47 + 147.0667 C7H7N4+ 1 147.0665 1 + 161.0823 C8H9N4+ 1 161.0822 0.91 + 176.0933 C8H10N5+ 1 176.0931 1.41 + 188.093 C9H10N5+ 1 188.0931 -0.31 + 211.0738 C12H9N3O+ 1 211.074 -0.98 + 226.0856 C12H10N4O+ 2 226.0849 2.97 + 227.0921 C12H11N4O+ 2 227.0927 -3.01 + 239.0925 C13H11N4O+ 2 239.0927 -0.79 + 241.1076 C13H13N4O+ 2 241.1084 -3.1 + 302.1054 C19H14N2O2+ 1 302.105 1.45 + 331.1317 C20H17N3O2+ 2 331.1315 0.48 + 356.1242 C17H12N10+ 2 356.1241 0.24 + 358.1401 C17H14N10+ 2 358.1397 1.03 + 368.1253 C18H12N10+ 3 368.1241 3.26 + 370.1389 C18H14N10+ 1 370.1397 -2.18 + 383.1358 C20H15N8O+ 2 383.1363 -1.38 + 384.1446 C20H16N8O+ 2 384.1442 1.22 + 385.1522 C20H17N8O+ 2 385.152 0.47 + 395.1345 C21H15N8O+ 1 395.1363 -4.7 + 397.151 C21H17N8O+ 1 397.152 -2.36 + 398.1487 C20H16N9O+ 2 398.1472 3.68 + 400.1634 C20H18N9O+ 2 400.1629 1.32 + 410.153 C28H18N4+ 2 410.1526 0.94 + 412.1624 C21H18N9O+ 2 412.1629 -1.06 + 414.1777 C21H20N9O+ 1 414.1785 -2 + 424.1641 C24H20N6O2+ 2 424.1642 -0.36 + 425.1771 C31H23NO+ 2 425.1774 -0.8 + 426.1774 C22H20N9O+ 1 426.1785 -2.7 + 428.1933 C22H22N9O+ 1 428.1942 -2.1 + 436.1645 C25H20N6O2+ 2 436.1642 0.66 + 438.1777 C23H20N9O+ 1 438.1785 -1.97 + 440.1927 C23H22N9O+ 1 440.1942 -3.33 + 452.1936 C24H22N9O+ 2 452.1942 -1.2 + 464.1935 C25H22N9O+ 2 464.1942 -1.54 + 466.2091 C25H24N9O+ 2 466.2098 -1.64 + 482.2043 C25H24N9O2+ 1 482.2047 -0.89 +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. + 67.0542 24970 17 + 68.0495 235391.5 167 + 69.0573 188728.6 134 + 70.0652 46737.4 33 + 80.0494 81087.7 57 + 81.0571 35158 25 + 82.0652 178983.8 127 + 83.0492 77046.4 54 + 84.0808 90840.1 64 + 94.0652 47212.2 33 + 95.0606 56900.1 40 + 96.0807 1402632.4 999 + 97.0764 54304.9 38 + 97.0887 452888.7 322 + 98.0964 78526.8 55 + 108.0807 196566.2 140 + 109.0757 42785.9 30 + 110.0965 392238.7 279 + 111.0914 31279.7 22 + 123.0918 182076.3 129 + 125.1076 70119 49 + 147.0667 58510.4 41 + 161.0823 69419.6 49 + 176.0933 33777.7 24 + 188.093 152130.5 108 + 211.0738 86982.4 61 + 226.0856 80770.4 57 + 227.0921 186503.9 132 + 239.0925 56159.4 39 + 241.1076 297835.2 212 + 302.1054 32972.3 23 + 331.1317 40281 28 + 356.1242 158122.6 112 + 358.1401 189643.2 135 + 368.1253 94561.1 67 + 370.1389 135383 96 + 383.1358 354677.9 252 + 384.1446 126429 90 + 385.1522 232516 165 + 395.1345 173957.3 123 + 397.151 269218 191 + 398.1487 311184.1 221 + 400.1634 153580.5 109 + 410.153 351521.6 250 + 412.1624 307747.8 219 + 414.1777 270323.9 192 + 424.1641 215443.2 153 + 425.1771 90995.1 64 + 426.1774 225359.3 160 + 428.1933 73610.6 52 + 436.1645 170295.2 121 + 438.1777 170281.6 121 + 440.1927 63792.6 45 + 452.1936 156002.7 111 + 464.1935 160462.8 114 + 466.2091 31381.2 22 + 482.2043 104016.5 74 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015206.txt b/Eawag/MSBNK-Eawag-EQ10015206.txt new file mode 100644 index 00000000000..6bcaf24f227 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015206.txt @@ -0,0 +1,164 @@ +ACCESSION: MSBNK-Eawag-EQ10015206 +RECORD_TITLE: BI-4732; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100152 +CH$NAME: BI-4732 +CH$NAME: (1R,4R)-5-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H36N10O2 +CH$EXACT_MASS: 592.302270392 +CH$SMILES: COC1=C(C=NC=C1)C1=NC(C)=C2C=NN(C2=C1)C1=NC(N2C[C@H]3C[C@@H]2CO3)=C2N=C(N(C)C2=C1)N1CCN2CCC[C@@H]2C1 +CH$IUPAC: InChI=1S/C32H36N10O2/c1-19-23-15-34-42(26(23)12-25(35-19)24-14-33-7-6-28(24)43-3)29-13-27-30(31(36-29)41-17-22-11-21(41)18-44-22)37-32(38(27)2)40-10-9-39-8-4-5-20(39)16-40/h6-7,12-15,20-22H,4-5,8-11,16-18H2,1-3H3/t20-,21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:164514234 +CH$LINK: INCHIKEY WWLFWVFVYAPDGW-YPAWHYETSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.980 min +MS$FOCUSED_ION: BASE_PEAK 297.1581 +MS$FOCUSED_ION: PRECURSOR_M/Z 593.3095 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9424100000-5c243ef51411a3f7c042 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0415 C4H5N+ 1 67.0417 -1.91 + 67.0541 C5H7+ 1 67.0542 -1.96 + 68.0494 C4H6N+ 1 68.0495 -0.82 + 69.0447 C3H5N2+ 1 69.0447 -0.71 + 69.0572 C4H7N+ 1 69.0573 -1.74 + 70.0652 C4H8N+ 1 70.0651 0.84 + 79.0543 C6H7+ 1 79.0542 0.76 + 80.0495 C5H6N+ 1 80.0495 0.64 + 81.0447 C4H5N2+ 1 81.0447 -0.61 + 81.0574 C5H7N+ 1 81.0573 1.14 + 82.0652 C5H8N+ 1 82.0651 0.89 + 83.049 C5H7O+ 1 83.0491 -1.4 + 84.0806 C5H10N+ 1 84.0808 -1.59 + 94.065 C6H8N+ 1 94.0651 -1.11 + 95.0607 C5H7N2+ 1 95.0604 3.44 + 96.0807 C6H10N+ 1 96.0808 -0.43 + 97.0765 C5H9N2+ 1 97.076 4.73 + 97.0888 C6H11N+ 1 97.0886 1.72 + 98.0964 C6H12N+ 1 98.0964 -0.54 + 105.0448 C6H5N2+ 1 105.0447 0.93 + 108.0809 C7H10N+ 1 108.0808 1.2 + 109.0759 C6H9N2+ 1 109.076 -1.36 + 110.0965 C7H12N+ 1 110.0964 0.93 + 120.0554 C6H6N3+ 1 120.0556 -2.11 + 123.0915 C7H11N2+ 1 123.0917 -1.42 + 125.1076 C7H13N2+ 1 125.1073 1.86 + 131.0608 C8H7N2+ 1 131.0604 3.33 + 134.0709 C7H8N3+ 1 134.0713 -2.84 + 143.0602 C9H7N2+ 1 143.0604 -1.32 + 147.0666 C7H7N4+ 1 147.0665 0.37 + 158.0715 C9H8N3+ 1 158.0713 1.44 + 161.0822 C8H9N4+ 1 161.0822 -0.13 + 169.0396 C10H5N2O+ 1 169.0396 -0.45 + 170.0711 C10H8N3+ 1 170.0713 -0.82 + 174.0773 C8H8N5+ 1 174.0774 -0.62 + 176.0934 C8H10N5+ 1 176.0931 2.02 + 182.0723 C13H10O+ 1 182.0726 -1.95 + 188.0931 C9H10N5+ 1 188.0931 0.25 + 198.0897 C11H10N4+ 1 198.09 -1.32 + 210.0664 C12H8N3O+ 1 210.0662 1.18 + 211.0738 C12H9N3O+ 1 211.074 -0.84 + 225.0787 C14H11NO2+ 1 225.0784 1.28 + 227.0926 C12H11N4O+ 1 227.0927 -0.72 + 239.0935 C13H11N4O+ 2 239.0927 3.16 + 241.1088 C13H13N4O+ 2 241.1084 1.71 + 331.1299 C20H17N3O2+ 3 331.1315 -4.77 + 343.1288 C17H13N9+ 2 343.1288 -0.12 + 344.1276 C20H16N4O2+ 1 344.1268 2.25 + 356.1243 C17H12N10+ 2 356.1241 0.59 + 368.1235 C18H12N10+ 1 368.1241 -1.72 + 370.1388 C18H14N10+ 1 370.1397 -2.59 + 383.1354 C20H15N8O+ 1 383.1363 -2.33 + 385.152 C20H17N8O+ 2 385.152 0.07 + 395.1357 C21H15N8O+ 1 395.1363 -1.69 + 397.1507 C21H17N8O+ 1 397.152 -3.2 + 398.1459 C20H16N9O+ 1 398.1472 -3.37 + 412.1626 C21H18N9O+ 2 412.1629 -0.76 + 422.1519 C31H20NO+ 2 422.1539 -4.77 + 424.1652 C24H20N6O2+ 1 424.1642 2.38 + 436.1645 C25H20N6O2+ 2 436.1642 0.59 + 450.1793 C26H22N6O2+ 2 450.1799 -1.22 +PK$NUM_PEAK: 61 +PK$PEAK: m/z int. rel.int. + 67.0415 27359.8 21 + 67.0541 40208.7 31 + 68.0494 264436 207 + 69.0447 73565 57 + 69.0572 197683.4 155 + 70.0652 85408.4 67 + 79.0543 55406.7 43 + 80.0495 93592.1 73 + 81.0447 29181.9 22 + 81.0574 50638.2 39 + 82.0652 208236.2 163 + 83.049 64079.2 50 + 84.0806 65255.2 51 + 94.065 90894.6 71 + 95.0607 48968.3 38 + 96.0807 1271488 999 + 97.0765 49577.4 38 + 97.0888 214469.8 168 + 98.0964 62680.7 49 + 105.0448 35082.5 27 + 108.0809 99780.3 78 + 109.0759 43663.2 34 + 110.0965 201520.9 158 + 120.0554 42488.3 33 + 123.0915 180109.6 141 + 125.1076 64181.7 50 + 131.0608 42861.5 33 + 134.0709 50119.8 39 + 143.0602 47760.3 37 + 147.0666 146110.7 114 + 158.0715 50589.3 39 + 161.0822 101260.1 79 + 169.0396 49673.2 39 + 170.0711 61100.3 48 + 174.0773 42452.9 33 + 176.0934 36246.6 28 + 182.0723 28542.9 22 + 188.0931 99926.2 78 + 198.0897 80559.9 63 + 210.0664 77759.7 61 + 211.0738 203148.8 159 + 225.0787 111121.6 87 + 227.0926 182141.4 143 + 239.0935 40704.1 31 + 241.1088 156306.3 122 + 331.1299 26936.9 21 + 343.1288 75314.9 59 + 344.1276 70708.8 55 + 356.1243 159635.1 125 + 368.1235 166247.8 130 + 370.1388 84545.1 66 + 383.1354 238251.8 187 + 385.152 90865 71 + 395.1357 232966.6 183 + 397.1507 161158.9 126 + 398.1459 151204.3 118 + 412.1626 88802 69 + 422.1519 74945.9 58 + 424.1652 70974.5 55 + 436.1645 108959 85 + 450.1793 70340 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015208.txt b/Eawag/MSBNK-Eawag-EQ10015208.txt new file mode 100644 index 00000000000..58e6d70fadc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015208.txt @@ -0,0 +1,200 @@ +ACCESSION: MSBNK-Eawag-EQ10015208 +RECORD_TITLE: BI-4732; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100152 +CH$NAME: BI-4732 +CH$NAME: (1R,4R)-5-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H36N10O2 +CH$EXACT_MASS: 592.302270392 +CH$SMILES: COC1=C(C=NC=C1)C1=NC(C)=C2C=NN(C2=C1)C1=NC(N2C[C@H]3C[C@@H]2CO3)=C2N=C(N(C)C2=C1)N1CCN2CCC[C@@H]2C1 +CH$IUPAC: InChI=1S/C32H36N10O2/c1-19-23-15-34-42(26(23)12-25(35-19)24-14-33-7-6-28(24)43-3)29-13-27-30(31(36-29)41-17-22-11-21(41)18-44-22)37-32(38(27)2)40-10-9-39-8-4-5-20(39)16-40/h6-7,12-15,20-22H,4-5,8-11,16-18H2,1-3H3/t20-,21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:164514234 +CH$LINK: INCHIKEY WWLFWVFVYAPDGW-YPAWHYETSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.980 min +MS$FOCUSED_ION: BASE_PEAK 297.1581 +MS$FOCUSED_ION: PRECURSOR_M/Z 593.3095 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0691-7900000000-001d043cf6250ade7b1d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0231 C5H3+ 1 63.0229 2.49 + 64.0181 C4H2N+ 1 64.0182 -1.25 + 65.0386 C5H5+ 1 65.0386 0.32 + 66.0337 C4H4N+ 1 66.0338 -1.54 + 67.0291 C3H3N2+ 1 67.0291 -0.28 + 67.0415 C4H5N+ 1 67.0417 -2.83 + 67.0542 C5H7+ 1 67.0542 -0.82 + 68.0494 C4H6N+ 1 68.0495 -1.38 + 69.0448 C3H5N2+ 1 69.0447 1.72 + 69.0573 C4H7N+ 1 69.0573 0.24 + 70.0652 C4H8N+ 1 70.0651 1.61 + 76.0181 C5H2N+ 1 76.0182 -0.43 + 77.0386 C6H5+ 1 77.0386 0.48 + 78.0337 C5H4N+ 1 78.0338 -1.1 + 79.0289 C4H3N2+ 1 79.0291 -1.78 + 79.0417 C5H5N+ 1 79.0417 0.79 + 80.0494 C5H6N+ 1 80.0495 -0.41 + 81.0443 C4H5N2+ 1 81.0447 -4.75 + 82.0652 C5H8N+ 1 82.0651 0.43 + 89.0386 C7H5+ 1 89.0386 0.44 + 90.0339 C6H4N+ 1 90.0338 0.59 + 91.0417 C6H5N+ 1 91.0417 0.79 + 91.0544 C7H7+ 1 91.0542 2.1 + 92.037 C5H4N2+ 1 92.0369 0.92 + 92.0493 C6H6N+ 1 92.0495 -2.17 + 93.0447 C5H5N2+ 1 93.0447 -0.46 + 94.0651 C6H8N+ 1 94.0651 -0.3 + 95.0492 C6H7O+ 1 95.0491 0.9 + 95.0603 C5H7N2+ 1 95.0604 -1.06 + 96.0443 C5H6NO+ 1 96.0444 -0.57 + 96.0806 C6H10N+ 1 96.0808 -1.62 + 103.029 C6H3N2+ 1 103.0291 -0.57 + 103.0418 C7H5N+ 1 103.0417 1.78 + 104.0497 C7H6N+ 1 104.0495 1.77 + 105.0448 C6H5N2+ 1 105.0447 0.49 + 106.0395 C5H4N3+ 1 106.04 -4.07 + 114.0336 C8H4N+ 1 114.0338 -1.88 + 115.0414 C8H5N+ 1 115.0417 -2.05 + 116.0493 C8H6N+ 1 116.0495 -1.23 + 117.045 C7H5N2+ 1 117.0447 2.21 + 117.057 C8H7N+ 1 117.0573 -2.9 + 118.0404 C6H4N3+ 1 118.04 3.65 + 118.052 C7H6N2+ 1 118.0525 -4.39 + 119.0601 C7H7N2+ 1 119.0604 -2.68 + 120.0554 C6H6N3+ 1 120.0556 -1.92 + 121.0396 C6H5N2O+ 1 121.0396 -0.33 + 123.0914 C7H11N2+ 1 123.0917 -2.41 + 128.0492 C9H6N+ 1 128.0495 -2.12 + 129.0446 C8H5N2+ 1 129.0447 -1.13 + 130.0401 C7H4N3+ 1 130.04 0.79 + 130.052 C8H6N2+ 1 130.0525 -4.28 + 131.0601 C8H7N2+ 1 131.0604 -1.79 + 132.0438 C8H6NO+ 1 132.0444 -4.73 + 132.0552 C7H6N3+ 1 132.0556 -3.02 + 140.0494 C10H6N+ 1 140.0495 -0.53 + 141.0445 C9H5N2+ 1 141.0447 -1.8 + 142.0527 C9H6N2+ 1 142.0525 0.91 + 143.0477 C8H5N3+ 1 143.0478 -0.66 + 143.0604 C9H7N2+ 1 143.0604 0.18 + 144.0557 C8H6N3+ 1 144.0556 0.21 + 145.0512 C7H5N4+ 1 145.0509 2.13 + 153.0447 C10H5N2+ 1 153.0447 -0.2 + 154.0395 C9H4N3+ 1 154.04 -3.33 + 154.0529 C10H6N2+ 1 154.0525 2 + 155.0605 C10H7N2+ 1 155.0604 0.72 + 156.0553 C9H6N3+ 1 156.0556 -2.38 + 157.0636 C9H7N3+ 1 157.0634 1.15 + 158.0715 C9H8N3+ 1 158.0713 1.73 + 165.0446 C11H5N2+ 1 165.0447 -0.95 + 170.0711 C10H8N3+ 1 170.0713 -1.27 + 171.0795 C10H9N3+ 1 171.0791 2.23 + 180.0551 C11H6N3+ 1 180.0556 -3.1 + 182.0723 C13H10O+ 1 182.0726 -1.78 + 194.0722 C14H10O+ 2 194.0726 -2.37 + 195.0674 C13H9NO+ 2 195.0679 -2.17 + 210.0669 C12H8N3O+ 2 210.0662 3.5 + 231.0669 C14H7N4+ 2 231.0665 1.47 + 234.0769 C13H8N5+ 1 234.0774 -2.21 + 270.0768 C16H8N5+ 1 270.0774 -2.3 +PK$NUM_PEAK: 79 +PK$PEAK: m/z int. rel.int. + 63.0231 69553.9 238 + 64.0181 96035 329 + 65.0386 89790.6 308 + 66.0337 75511.2 259 + 67.0291 52876.5 181 + 67.0415 132441.6 454 + 67.0542 28731.5 98 + 68.0494 291181 999 + 69.0448 74078.8 254 + 69.0573 59743.7 204 + 70.0652 62655.4 214 + 76.0181 39898.7 136 + 77.0386 57570.7 197 + 78.0337 164736.4 565 + 79.0289 68103.7 233 + 79.0417 84155.5 288 + 80.0494 196879.7 675 + 81.0443 44499.4 152 + 82.0652 102035.8 350 + 89.0386 94733.8 325 + 90.0339 69596.6 238 + 91.0417 39186.1 134 + 91.0544 34184.9 117 + 92.037 47872.6 164 + 92.0493 49243 168 + 93.0447 87279.5 299 + 94.0651 59535.3 204 + 95.0492 38477.4 132 + 95.0603 29074.7 99 + 96.0443 107245.6 367 + 96.0806 250268.6 858 + 103.029 33210.4 113 + 103.0418 33690.9 115 + 104.0497 103557.8 355 + 105.0448 207106 710 + 106.0395 48392.7 166 + 114.0336 151288.5 519 + 115.0414 62480.3 214 + 116.0493 67856.8 232 + 117.045 91927.8 315 + 117.057 45111.3 154 + 118.0404 57042.6 195 + 118.052 42082.8 144 + 119.0601 43426 148 + 120.0554 70291.9 241 + 121.0396 75473.5 258 + 123.0914 48959.1 167 + 128.0492 59772.7 205 + 129.0446 144677.5 496 + 130.0401 41738.4 143 + 130.052 37556.9 128 + 131.0601 78360.3 268 + 132.0438 26304.6 90 + 132.0552 46893 160 + 140.0494 51167.8 175 + 141.0445 92468.9 317 + 142.0527 163513.4 560 + 143.0477 39186.1 134 + 143.0604 81015.2 277 + 144.0557 35835.5 122 + 145.0512 26477.2 90 + 153.0447 34210.7 117 + 154.0395 37063.2 127 + 154.0529 39432.2 135 + 155.0605 201145 690 + 156.0553 90659 311 + 157.0636 41170.5 141 + 158.0715 64044.9 219 + 165.0446 50150.8 172 + 170.0711 95737.3 328 + 171.0795 62476.3 214 + 180.0551 102324.8 351 + 182.0723 41641 142 + 194.0722 61680.1 211 + 195.0674 67961.1 233 + 210.0669 73567.6 252 + 231.0669 50881.1 174 + 234.0769 42792.1 146 + 270.0768 27793.7 95 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015209.txt b/Eawag/MSBNK-Eawag-EQ10015209.txt new file mode 100644 index 00000000000..a2ee027c797 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015209.txt @@ -0,0 +1,168 @@ +ACCESSION: MSBNK-Eawag-EQ10015209 +RECORD_TITLE: BI-4732; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100152 +CH$NAME: BI-4732 +CH$NAME: (1R,4R)-5-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H36N10O2 +CH$EXACT_MASS: 592.302270392 +CH$SMILES: COC1=C(C=NC=C1)C1=NC(C)=C2C=NN(C2=C1)C1=NC(N2C[C@H]3C[C@@H]2CO3)=C2N=C(N(C)C2=C1)N1CCN2CCC[C@@H]2C1 +CH$IUPAC: InChI=1S/C32H36N10O2/c1-19-23-15-34-42(26(23)12-25(35-19)24-14-33-7-6-28(24)43-3)29-13-27-30(31(36-29)41-17-22-11-21(41)18-44-22)37-32(38(27)2)40-10-9-39-8-4-5-20(39)16-40/h6-7,12-15,20-22H,4-5,8-11,16-18H2,1-3H3/t20-,21-,22-/m1/s1 +CH$LINK: PUBCHEM CID:164514234 +CH$LINK: INCHIKEY WWLFWVFVYAPDGW-YPAWHYETSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-627 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.980 min +MS$FOCUSED_ION: BASE_PEAK 297.1581 +MS$FOCUSED_ION: PRECURSOR_M/Z 593.3095 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08i0-9800000000-d33f9b7a6c394f55b54d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.023 C5H3+ 1 63.0229 1.28 + 64.0181 C4H2N+ 1 64.0182 -1.13 + 65.0385 C5H5+ 1 65.0386 -0.62 + 66.0339 C4H4N+ 1 66.0338 1 + 67.0291 C3H3N2+ 1 67.0291 0.06 + 67.0417 C4H5N+ 1 67.0417 0.7 + 68.0495 C4H6N+ 1 68.0495 -0.26 + 69.0448 C3H5N2+ 1 69.0447 1.39 + 70.0652 C4H8N+ 1 70.0651 1.17 + 75.023 C6H3+ 1 75.0229 0.69 + 76.0182 C5H2N+ 1 76.0182 -0.03 + 77.0136 C4HN2+ 1 77.0134 2.14 + 77.0384 C6H5+ 1 77.0386 -1.79 + 78.0337 C5H4N+ 1 78.0338 -1.1 + 79.0291 C4H3N2+ 1 79.0291 0.64 + 79.0417 C5H5N+ 1 79.0417 0.41 + 80.0495 C5H6N+ 1 80.0495 -0.13 + 82.0652 C5H8N+ 1 82.0651 0.8 + 89.0387 C7H5+ 1 89.0386 0.87 + 90.0337 C6H4N+ 1 90.0338 -0.93 + 91.0416 C6H5N+ 1 91.0417 -0.97 + 92.037 C5H4N2+ 1 92.0369 1.5 + 92.0497 C6H6N+ 1 92.0495 2.88 + 93.0449 C5H5N2+ 1 93.0447 1.59 + 94.065 C6H8N+ 1 94.0651 -0.95 + 95.0492 C6H7O+ 1 95.0491 0.58 + 96.0444 C5H6NO+ 1 96.0444 -0.26 + 96.0806 C6H10N+ 1 96.0808 -1.46 + 102.0337 C7H4N+ 1 102.0338 -0.99 + 103.0288 C6H3N2+ 1 103.0291 -2.86 + 104.0496 C7H6N+ 1 104.0495 1.11 + 105.0446 C6H5N2+ 1 105.0447 -1.32 + 106.0402 C5H4N3+ 1 106.04 2.04 + 114.0337 C8H4N+ 1 114.0338 -0.81 + 115.0416 C8H5N+ 1 115.0417 -0.59 + 116.0494 C8H6N+ 1 116.0495 -0.57 + 117.0446 C7H5N2+ 1 117.0447 -1.31 + 117.057 C8H7N+ 1 117.0573 -2.64 + 120.0444 C7H6NO+ 1 120.0444 0.46 + 121.0396 C6H5N2O+ 1 121.0396 -0.45 + 127.0417 C9H5N+ 1 127.0417 0.49 + 128.0373 C8H4N2+ 1 128.0369 3.5 + 128.0494 C9H6N+ 1 128.0495 -0.33 + 129.0448 C8H5N2+ 1 129.0447 0.53 + 130.0403 C7H4N3+ 1 130.04 2.32 + 131.0604 C8H7N2+ 1 131.0604 0.07 + 132.0441 C8H6NO+ 1 132.0444 -1.95 + 140.0493 C10H6N+ 1 140.0495 -1.19 + 141.0447 C9H5N2+ 1 141.0447 0.04 + 142.0527 C9H6N2+ 1 142.0525 0.91 + 143.0477 C8H5N3+ 1 143.0478 -0.66 + 143.0607 C9H7N2+ 1 143.0604 1.99 + 144.0434 C7H4N4+ 1 144.043 2.24 + 144.056 C8H6N3+ 1 144.0556 2.33 + 153.0446 C10H5N2+ 1 153.0447 -0.8 + 154.0397 C9H4N3+ 1 154.04 -1.95 + 155.0609 C10H7N2+ 1 155.0604 3.57 + 165.0444 C11H5N2+ 1 165.0447 -1.78 + 169.04 C10H5N2O+ 1 169.0396 2.17 + 170.0712 C10H8N3+ 1 170.0713 -0.37 + 180.0557 C11H6N3+ 1 180.0556 0.37 + 204.0562 C13H6N3+ 2 204.0556 3.03 + 231.0662 C14H7N4+ 1 231.0665 -1.3 +PK$NUM_PEAK: 63 +PK$PEAK: m/z int. rel.int. + 63.023 191204.1 725 + 64.0181 139527.4 529 + 65.0385 107851.4 409 + 66.0339 71911 272 + 67.0291 60595.8 230 + 67.0417 130963 497 + 68.0495 235656.5 894 + 69.0448 73444.7 278 + 70.0652 53535.8 203 + 75.023 136938.6 519 + 76.0182 91022.8 345 + 77.0136 48561.3 184 + 77.0384 57326.7 217 + 78.0337 185355.6 703 + 79.0291 60758.6 230 + 79.0417 81310.3 308 + 80.0495 170326.1 646 + 82.0652 52221.2 198 + 89.0387 131830.4 500 + 90.0337 87580.3 332 + 91.0416 67563.4 256 + 92.037 47954.5 182 + 92.0497 59323.5 225 + 93.0449 42077.3 159 + 94.065 45953.6 174 + 95.0492 74967.4 284 + 96.0444 108758.7 412 + 96.0806 106678.3 404 + 102.0337 65617.1 249 + 103.0288 31396.5 119 + 104.0496 114537.5 434 + 105.0446 174991.1 664 + 106.0402 32856 124 + 114.0337 263150 999 + 115.0416 77472.2 294 + 116.0494 53739.8 204 + 117.0446 49511.4 187 + 117.057 31596 119 + 120.0444 47029.7 178 + 121.0396 52914.3 200 + 127.0417 58230 221 + 128.0373 42660.4 161 + 128.0494 92163.6 349 + 129.0448 213806.5 811 + 130.0403 76448.8 290 + 131.0604 52275.3 198 + 132.0441 39487.8 149 + 140.0493 53253.8 202 + 141.0447 81478.8 309 + 142.0527 126815.3 481 + 143.0477 42096.1 159 + 143.0607 58170.4 220 + 144.0434 37003.8 140 + 144.056 33094.9 125 + 153.0446 95932.9 364 + 154.0397 70303.7 266 + 155.0609 154290.6 585 + 165.0444 74753.7 283 + 169.04 98267.6 373 + 170.0712 75354.6 286 + 180.0557 117263 445 + 204.0562 58077.3 220 + 231.0662 43413.1 164 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015301.txt b/Eawag/MSBNK-Eawag-EQ10015301.txt new file mode 100644 index 00000000000..01b46bde317 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015301.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10015301 +RECORD_TITLE: BI-7283; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100153 +CH$NAME: BI-7283 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-(2-pyrrolidin-1-yl-4-pyridinyl)-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H33N5O3 +CH$EXACT_MASS: 475.258339916 +CH$SMILES: CC(C)(C)N1C=C(C=N1)C1=CC(OCCCO)=C2C(CN(C2=O)C2=CC(=NC=C2)N2CCCC2)=C1 +CH$IUPAC: InChI=1S/C27H33N5O3/c1-27(2,3)32-18-21(16-29-32)19-13-20-17-31(26(34)25(20)23(14-19)35-12-6-11-33)22-7-8-28-24(15-22)30-9-4-5-10-30/h7-8,13-16,18,33H,4-6,9-12,17H2,1-3H3 +CH$LINK: PUBCHEM CID:178535404 +CH$LINK: INCHIKEY WNSQVCFMXIBBOQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.134 min +MS$FOCUSED_ION: BASE_PEAK 476.2653 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000900000-19d3a5c7fa84b4267814 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 476.2655 C27H34N5O3+ 1 476.2656 -0.18 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 476.2655 1116469504 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015302.txt b/Eawag/MSBNK-Eawag-EQ10015302.txt new file mode 100644 index 00000000000..148024f4908 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015302.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10015302 +RECORD_TITLE: BI-7283; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100153 +CH$NAME: BI-7283 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-(2-pyrrolidin-1-yl-4-pyridinyl)-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H33N5O3 +CH$EXACT_MASS: 475.258339916 +CH$SMILES: CC(C)(C)N1C=C(C=N1)C1=CC(OCCCO)=C2C(CN(C2=O)C2=CC(=NC=C2)N2CCCC2)=C1 +CH$IUPAC: InChI=1S/C27H33N5O3/c1-27(2,3)32-18-21(16-29-32)19-13-20-17-31(26(34)25(20)23(14-19)35-12-6-11-33)22-7-8-28-24(15-22)30-9-4-5-10-30/h7-8,13-16,18,33H,4-6,9-12,17H2,1-3H3 +CH$LINK: PUBCHEM CID:178535404 +CH$LINK: INCHIKEY WNSQVCFMXIBBOQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.134 min +MS$FOCUSED_ION: BASE_PEAK 476.2653 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000900000-89b0621efc573c5020cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0686 C3H9N3O2+ 1 119.0689 -2.55 + 418.2263 C26H30N2O3+ 1 418.2251 2.8 + 420.2041 C23H26N5O3+ 1 420.203 2.53 + 476.2656 C27H34N5O3+ 1 476.2656 -0.05 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 119.0686 1708457.2 1 + 418.2263 2392970.8 2 + 420.2041 20271384 21 + 476.2656 924766912 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015303.txt b/Eawag/MSBNK-Eawag-EQ10015303.txt new file mode 100644 index 00000000000..cdac6b1629f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015303.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10015303 +RECORD_TITLE: BI-7283; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100153 +CH$NAME: BI-7283 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-(2-pyrrolidin-1-yl-4-pyridinyl)-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H33N5O3 +CH$EXACT_MASS: 475.258339916 +CH$SMILES: CC(C)(C)N1C=C(C=N1)C1=CC(OCCCO)=C2C(CN(C2=O)C2=CC(=NC=C2)N2CCCC2)=C1 +CH$IUPAC: InChI=1S/C27H33N5O3/c1-27(2,3)32-18-21(16-29-32)19-13-20-17-31(26(34)25(20)23(14-19)35-12-6-11-33)22-7-8-28-24(15-22)30-9-4-5-10-30/h7-8,13-16,18,33H,4-6,9-12,17H2,1-3H3 +CH$LINK: PUBCHEM CID:178535404 +CH$LINK: INCHIKEY WNSQVCFMXIBBOQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.134 min +MS$FOCUSED_ION: BASE_PEAK 476.2653 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00fr-0000900000-3b8ca5e1fc3560f05041 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 334.1554 C22H22O3+ 2 334.1563 -2.82 + 361.1527 C20H19N5O2+ 1 361.1533 -1.77 + 362.161 C20H20N5O2+ 2 362.1612 -0.53 + 402.1923 C23H24N5O2+ 2 402.1925 -0.27 + 418.2269 C26H30N2O3+ 1 418.2251 4.33 + 420.2031 C23H26N5O3+ 1 420.203 0.28 + 476.2657 C27H34N5O3+ 1 476.2656 0.15 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 334.1554 1115704.5 2 + 361.1527 12583459 29 + 362.161 63786728 149 + 402.1923 3116105 7 + 418.2269 27508960 64 + 420.2031 426371008 999 + 476.2657 375761376 880 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015304.txt b/Eawag/MSBNK-Eawag-EQ10015304.txt new file mode 100644 index 00000000000..49252f22625 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015304.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10015304 +RECORD_TITLE: BI-7283; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100153 +CH$NAME: BI-7283 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-(2-pyrrolidin-1-yl-4-pyridinyl)-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H33N5O3 +CH$EXACT_MASS: 475.258339916 +CH$SMILES: CC(C)(C)N1C=C(C=N1)C1=CC(OCCCO)=C2C(CN(C2=O)C2=CC(=NC=C2)N2CCCC2)=C1 +CH$IUPAC: InChI=1S/C27H33N5O3/c1-27(2,3)32-18-21(16-29-32)19-13-20-17-31(26(34)25(20)23(14-19)35-12-6-11-33)22-7-8-28-24(15-22)30-9-4-5-10-30/h7-8,13-16,18,33H,4-6,9-12,17H2,1-3H3 +CH$LINK: PUBCHEM CID:178535404 +CH$LINK: INCHIKEY WNSQVCFMXIBBOQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.134 min +MS$FOCUSED_ION: BASE_PEAK 476.2653 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0009300000-f974fac29c7428b66d41 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 173.0715 C10H9N2O+ 1 173.0709 2.98 + 292.108 C17H14N3O2+ 2 292.1081 -0.28 + 308.1128 C16H14N5O2+ 1 308.1142 -4.43 + 320.1139 C17H14N5O2+ 2 320.1142 -0.8 + 332.1494 C19H18N5O+ 1 332.1506 -3.61 + 333.1589 C19H19N5O+ 2 333.1584 1.32 + 334.1562 C22H22O3+ 2 334.1563 -0.45 + 360.1457 C20H18N5O2+ 2 360.1455 0.63 + 361.1533 C20H19N5O2+ 2 361.1533 -0.08 + 362.1611 C20H20N5O2+ 2 362.1612 -0.11 + 378.1562 C20H20N5O3+ 1 378.1561 0.48 + 402.1926 C23H24N5O2+ 2 402.1925 0.49 + 420.2031 C23H26N5O3+ 1 420.203 0.21 + 476.2652 C27H34N5O3+ 1 476.2656 -0.82 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 173.0715 1338288.5 5 + 292.108 5665548.5 21 + 308.1128 1986277.4 7 + 320.1139 21615578 81 + 332.1494 6647486 25 + 333.1589 19173966 72 + 334.1562 24941712 93 + 360.1457 32344758 121 + 361.1533 97071864 365 + 362.1611 265178576 999 + 378.1562 2610664.8 9 + 402.1926 3176716 11 + 420.2031 190886960 719 + 476.2652 9651675 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015305.txt b/Eawag/MSBNK-Eawag-EQ10015305.txt new file mode 100644 index 00000000000..f5847d1146d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015305.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Eawag-EQ10015305 +RECORD_TITLE: BI-7283; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100153 +CH$NAME: BI-7283 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-(2-pyrrolidin-1-yl-4-pyridinyl)-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H33N5O3 +CH$EXACT_MASS: 475.258339916 +CH$SMILES: CC(C)(C)N1C=C(C=N1)C1=CC(OCCCO)=C2C(CN(C2=O)C2=CC(=NC=C2)N2CCCC2)=C1 +CH$IUPAC: InChI=1S/C27H33N5O3/c1-27(2,3)32-18-21(16-29-32)19-13-20-17-31(26(34)25(20)23(14-19)35-12-6-11-33)22-7-8-28-24(15-22)30-9-4-5-10-30/h7-8,13-16,18,33H,4-6,9-12,17H2,1-3H3 +CH$LINK: PUBCHEM CID:178535404 +CH$LINK: INCHIKEY WNSQVCFMXIBBOQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.134 min +MS$FOCUSED_ION: BASE_PEAK 476.2653 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0119000000-794f8f20e248224a2ab0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -1.43 + 70.0651 C4H8N+ 1 70.0651 -0.14 + 107.0604 C6H7N2+ 1 107.0604 0.37 + 143.0488 C10H7O+ 1 143.0491 -2.47 + 145.0766 C9H9N2+ 1 145.076 4.2 + 147.0918 C9H11N2+ 1 147.0917 1.06 + 148.0995 C9H12N2+ 1 148.0995 -0.06 + 163.11 C9H13N3+ 1 163.1104 -2.18 + 164.1181 C9H14N3+ 1 164.1182 -0.57 + 165.1025 C9H13N2O+ 1 165.1022 1.61 + 173.071 C10H9N2O+ 1 173.0709 0.24 + 176.1183 C10H14N3+ 1 176.1182 0.68 + 190.0973 C10H12N3O+ 1 190.0975 -0.74 + 235.0959 C11H13N3O3+ 1 235.0951 3.04 + 263.0816 C16H11N2O2+ 1 263.0815 0.32 + 265.0978 C16H13N2O2+ 1 265.0972 2.41 + 279.1362 C17H17N3O+ 1 279.1366 -1.62 + 280.1083 C16H14N3O2+ 2 280.1081 0.77 + 292.1084 C17H14N3O2+ 2 292.1081 1.29 + 293.1056 C18H15NO3+ 1 293.1046 3.34 + 304.1555 C18H18N5+ 2 304.1557 -0.57 + 308.1142 C16H14N5O2+ 2 308.1142 0.03 + 320.1143 C17H14N5O2+ 2 320.1142 0.35 + 333.1585 C19H19N5O+ 2 333.1584 0.4 + 334.1568 C22H22O3+ 1 334.1563 1.38 + 358.1287 C20H16N5O2+ 1 358.1299 -3.22 + 359.1382 C20H17N5O2+ 2 359.1377 1.34 + 360.1459 C20H18N5O2+ 2 360.1455 1.05 + 361.1531 C20H19N5O2+ 2 361.1533 -0.59 + 362.1612 C20H20N5O2+ 2 362.1612 0.06 + 420.2025 C23H26N5O3+ 1 420.203 -1.25 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 55.0541 2508672 24 + 70.0651 3832602 36 + 107.0604 1228665.4 11 + 143.0488 2387602.5 22 + 145.0766 7085310.5 68 + 147.0918 2036518.8 19 + 148.0995 9963699 95 + 163.11 1859629.2 17 + 164.1181 1573968.6 15 + 165.1025 4359472 41 + 173.071 3837412 36 + 176.1183 2041334.9 19 + 190.0973 15871647 152 + 235.0959 2545317.2 24 + 263.0816 8860016 85 + 265.0978 1421954 13 + 279.1362 2180503.8 20 + 280.1083 7010963.5 67 + 292.1084 35618340 342 + 293.1056 2979012.5 28 + 304.1555 24976052 240 + 308.1142 5367750 51 + 320.1143 56644056 544 + 333.1585 39373856 378 + 334.1568 29799658 286 + 358.1287 1425564.9 13 + 359.1382 6802768 65 + 360.1459 57307484 550 + 361.1531 54102020 520 + 362.1612 103902664 999 + 420.2025 10269568 98 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015306.txt b/Eawag/MSBNK-Eawag-EQ10015306.txt new file mode 100644 index 00000000000..1b15b160521 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015306.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-Eawag-EQ10015306 +RECORD_TITLE: BI-7283; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100153 +CH$NAME: BI-7283 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-(2-pyrrolidin-1-yl-4-pyridinyl)-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H33N5O3 +CH$EXACT_MASS: 475.258339916 +CH$SMILES: CC(C)(C)N1C=C(C=N1)C1=CC(OCCCO)=C2C(CN(C2=O)C2=CC(=NC=C2)N2CCCC2)=C1 +CH$IUPAC: InChI=1S/C27H33N5O3/c1-27(2,3)32-18-21(16-29-32)19-13-20-17-31(26(34)25(20)23(14-19)35-12-6-11-33)22-7-8-28-24(15-22)30-9-4-5-10-30/h7-8,13-16,18,33H,4-6,9-12,17H2,1-3H3 +CH$LINK: PUBCHEM CID:178535404 +CH$LINK: INCHIKEY WNSQVCFMXIBBOQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.134 min +MS$FOCUSED_ION: BASE_PEAK 476.2653 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0h2f-0659000000-e040b740a616414acb7d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 1.76 + 70.065 C4H8N+ 1 70.0651 -2.42 + 78.0341 C5H4N+ 1 78.0338 4.08 + 80.0494 C5H6N+ 1 80.0495 -1.18 + 105.0445 C6H5N2+ 1 105.0447 -2.2 + 107.0607 C6H7N2+ 1 107.0604 2.87 + 119.0603 C7H7N2+ 1 119.0604 -0.3 + 120.0804 C8H10N+ 1 120.0808 -2.98 + 131.0607 C8H7N2+ 1 131.0604 2.17 + 134.0715 C7H8N3+ 1 134.0713 2.06 + 143.0488 C10H7O+ 1 143.0491 -2.47 + 145.064 C8H7N3+ 1 145.0634 4.11 + 145.076 C9H9N2+ 1 145.076 -0.11 + 147.0914 C9H11N2+ 1 147.0917 -1.53 + 148.0505 C7H6N3O+ 1 148.0505 -0.09 + 148.0997 C9H12N2+ 1 148.0995 1.17 + 164.1179 C9H14N3+ 1 164.1182 -2.24 + 165.1024 C9H13N2O+ 1 165.1022 0.69 + 171.0554 C10H7N2O+ 1 171.0553 0.75 + 172.0513 C11H8O2+ 2 172.0519 -3.48 + 173.0711 C10H9N2O+ 1 173.0709 0.77 + 186.0555 C11H8NO2+ 1 186.055 2.8 + 190.0974 C10H12N3O+ 1 190.0975 -0.26 + 200.0576 C11H8N2O2+ 2 200.058 -1.91 + 216.0764 C11H10N3O2+ 1 216.0768 -1.78 + 263.0818 C16H11N2O2+ 1 263.0815 1.02 + 280.1086 C16H14N3O2+ 2 280.1081 2.08 + 290.1027 C16H12N5O+ 1 290.1036 -3.36 + 291.0867 C16H11N4O2+ 1 291.0877 -3.16 + 292.1086 C17H14N3O2+ 2 292.1081 2.02 + 293.1056 C18H15NO3+ 1 293.1046 3.13 + 302.1405 C18H16N5+ 2 302.14 1.52 + 304.1552 C18H18N5+ 1 304.1557 -1.68 + 308.1145 C16H14N5O2+ 2 308.1142 0.92 + 316.1081 C19H14N3O2+ 2 316.1081 0.09 + 320.1143 C17H14N5O2+ 2 320.1142 0.16 + 332.1503 C19H18N5O+ 2 332.1506 -0.94 + 333.1576 C19H19N5O+ 1 333.1584 -2.44 + 334.1563 C22H22O3+ 2 334.1563 -0.26 + 359.1387 C20H17N5O2+ 2 359.1377 2.96 + 360.1451 C20H18N5O2+ 2 360.1455 -1.06 + 361.1524 C20H19N5O2+ 1 361.1533 -2.7 + 362.1601 C20H20N5O2+ 1 362.1612 -2.89 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 55.0543 3247476.8 96 + 70.065 2581599.5 77 + 78.0341 1692448.1 50 + 80.0494 2164972.5 64 + 105.0445 2358837.5 70 + 107.0607 4221166 125 + 119.0603 4254057 126 + 120.0804 1630627 48 + 131.0607 2119116.2 63 + 134.0715 1888121.9 56 + 143.0488 9674862 288 + 145.064 2846996.5 84 + 145.076 8753489 261 + 147.0914 2717991.5 81 + 148.0505 4085292.5 121 + 148.0997 16209183 483 + 164.1179 3322098.8 99 + 165.1024 2970606 88 + 171.0554 14476875 431 + 172.0513 1849104.1 55 + 173.0711 4198437 125 + 186.0555 3259122.5 97 + 190.0974 17923444 534 + 200.0576 2123495 63 + 216.0764 4586250 136 + 263.0818 27269730 813 + 280.1086 2691699.2 80 + 290.1027 3094366.8 92 + 291.0867 23019714 686 + 292.1086 24644640 735 + 293.1056 4460207.5 133 + 302.1405 5659851 168 + 304.1552 33485794 999 + 308.1145 3017763.5 90 + 316.1081 3254412.5 97 + 320.1143 28741980 857 + 332.1503 23270728 694 + 333.1576 7734689.5 230 + 334.1563 5622160.5 167 + 359.1387 2177188.2 64 + 360.1451 17667010 527 + 361.1524 3984972.2 118 + 362.1601 9203183 274 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015307.txt b/Eawag/MSBNK-Eawag-EQ10015307.txt new file mode 100644 index 00000000000..87ddbf5e499 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015307.txt @@ -0,0 +1,154 @@ +ACCESSION: MSBNK-Eawag-EQ10015307 +RECORD_TITLE: BI-7283; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100153 +CH$NAME: BI-7283 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-(2-pyrrolidin-1-yl-4-pyridinyl)-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H33N5O3 +CH$EXACT_MASS: 475.258339916 +CH$SMILES: CC(C)(C)N1C=C(C=N1)C1=CC(OCCCO)=C2C(CN(C2=O)C2=CC(=NC=C2)N2CCCC2)=C1 +CH$IUPAC: InChI=1S/C27H33N5O3/c1-27(2,3)32-18-21(16-29-32)19-13-20-17-31(26(34)25(20)23(14-19)35-12-6-11-33)22-7-8-28-24(15-22)30-9-4-5-10-30/h7-8,13-16,18,33H,4-6,9-12,17H2,1-3H3 +CH$LINK: PUBCHEM CID:178535404 +CH$LINK: INCHIKEY WNSQVCFMXIBBOQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.134 min +MS$FOCUSED_ION: BASE_PEAK 476.2653 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-2900000000-cf40e6ec1c8ff18cf28a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.77 + 53.0386 C4H5+ 1 53.0386 0.33 + 55.0542 C4H7+ 1 55.0542 -0.8 + 65.0388 C5H5+ 1 65.0386 3.37 + 68.0495 C4H6N+ 1 68.0495 -0.03 + 70.0652 C4H8N+ 1 70.0651 0.41 + 76.0184 C5H2N+ 1 76.0182 3.59 + 78.0338 C5H4N+ 1 78.0338 -0.42 + 79.0415 C5H5N+ 1 79.0417 -1.43 + 80.0494 C5H6N+ 1 80.0495 -0.7 + 89.0386 C7H5+ 1 89.0386 0.61 + 91.0544 C7H7+ 1 91.0542 2.18 + 93.0448 C5H5N2+ 1 93.0447 1.26 + 93.0571 C6H7N+ 1 93.0573 -2.13 + 96.0446 C5H6NO+ 1 96.0444 2.05 + 103.0542 C8H7+ 1 103.0542 -0.47 + 104.0496 C7H6N+ 1 104.0495 0.82 + 105.0447 C6H5N2+ 1 105.0447 -0.45 + 106.0527 C6H6N2+ 1 106.0525 1.01 + 107.0604 C6H7N2+ 1 107.0604 0.23 + 115.0542 C9H7+ 1 115.0542 -0.08 + 116.0496 C8H6N+ 1 116.0495 1.14 + 117.0572 C8H7N+ 1 117.0573 -0.62 + 119.0604 C7H7N2+ 1 119.0604 0.08 + 120.0803 C8H10N+ 1 120.0808 -3.62 + 123.0559 C6H7N2O+ 1 123.0553 4.6 + 127.054 C10H7+ 1 127.0542 -2.17 + 131.0605 C8H7N2+ 1 131.0604 1.12 + 132.068 C8H8N2+ 1 132.0682 -1.53 + 134.0713 C7H8N3+ 1 134.0713 0.01 + 137.0347 C6H5N2O2+ 1 137.0346 1.37 + 140.0494 C10H6N+ 1 140.0495 -0.42 + 142.0526 C9H6N2+ 1 142.0525 0.06 + 143.049 C10H7O+ 1 143.0491 -1.08 + 143.0608 C9H7N2+ 1 143.0604 3.06 + 145.0767 C9H9N2+ 1 145.076 4.93 + 147.0916 C9H11N2+ 1 147.0917 -0.39 + 148.0505 C7H6N3O+ 1 148.0505 -0.29 + 148.0993 C9H12N2+ 1 148.0995 -1.61 + 154.0658 C11H8N+ 1 154.0651 4.06 + 155.0603 C10H7N2+ 1 155.0604 -0.26 + 168.0684 C11H8N2+ 1 168.0682 1.3 + 171.0555 C10H7N2O+ 1 171.0553 1.37 + 172.0521 C11H8O2+ 1 172.0519 1.13 + 173.0712 C10H9N2O+ 1 173.0709 1.48 + 178.0655 C13H8N+ 1 178.0651 2.03 + 179.0599 C12H7N2+ 1 179.0604 -2.55 + 186.0544 C11H8NO2+ 2 186.055 -3.02 + 190.065 C14H8N+ 1 190.0651 -0.59 + 190.0973 C10H12N3O+ 1 190.0975 -0.83 + 200.0582 C11H8N2O2+ 1 200.058 0.68 + 277.1442 C17H17N4+ 1 277.1448 -2.01 + 290.1034 C16H12N5O+ 1 290.1036 -0.84 + 291.0876 C16H11N4O2+ 2 291.0877 -0.33 + 302.1393 C18H16N5+ 1 302.14 -2.32 + 316.1065 C19H14N3O2+ 1 316.1081 -4.93 +PK$NUM_PEAK: 56 +PK$PEAK: m/z int. rel.int. + 51.023 1352384.9 71 + 53.0386 1314008.1 69 + 55.0542 4023695.2 212 + 65.0388 1552574.9 81 + 68.0495 1124373.2 59 + 70.0652 4517156.5 238 + 76.0184 1941697.2 102 + 78.0338 6355547.5 335 + 79.0415 3215036.2 169 + 80.0494 3574956.8 188 + 89.0386 7728397.5 407 + 91.0544 3313420 174 + 93.0448 2697689.2 142 + 93.0571 4228280 222 + 96.0446 3077300 162 + 103.0542 1617522.8 85 + 104.0496 2185108.8 115 + 105.0447 4531128 238 + 106.0527 2374051.2 125 + 107.0604 4046515.8 213 + 115.0542 18460500 973 + 116.0496 11205692 590 + 117.0572 2468895.5 130 + 119.0604 18952592 999 + 120.0803 1054309.5 55 + 123.0559 2087813 110 + 127.054 1147076.1 60 + 131.0605 3752045.2 197 + 132.068 1325235.6 69 + 134.0713 4174982 220 + 137.0347 3043398 160 + 140.0494 3038748.2 160 + 142.0526 2759965.2 145 + 143.049 11697490 616 + 143.0608 6252742.5 329 + 145.0767 1831321.4 96 + 147.0916 1977446.1 104 + 148.0505 12592815 663 + 148.0993 11113574 585 + 154.0658 1615020.2 85 + 155.0603 1801855.6 94 + 168.0684 2403985.2 126 + 171.0555 13920435 733 + 172.0521 4123711 217 + 173.0712 2314188 121 + 178.0655 1629354.1 85 + 179.0599 4110852 216 + 186.0544 1926427.2 101 + 190.065 2587716.8 136 + 190.0973 4345881.5 229 + 200.0582 2970555 156 + 277.1442 2750501.8 144 + 290.1034 2084946.9 109 + 291.0876 2571044.8 135 + 302.1393 2328354.8 122 + 316.1065 1812703.9 95 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015308.txt b/Eawag/MSBNK-Eawag-EQ10015308.txt new file mode 100644 index 00000000000..14656eb74c0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015308.txt @@ -0,0 +1,192 @@ +ACCESSION: MSBNK-Eawag-EQ10015308 +RECORD_TITLE: BI-7283; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100153 +CH$NAME: BI-7283 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-(2-pyrrolidin-1-yl-4-pyridinyl)-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H33N5O3 +CH$EXACT_MASS: 475.258339916 +CH$SMILES: CC(C)(C)N1C=C(C=N1)C1=CC(OCCCO)=C2C(CN(C2=O)C2=CC(=NC=C2)N2CCCC2)=C1 +CH$IUPAC: InChI=1S/C27H33N5O3/c1-27(2,3)32-18-21(16-29-32)19-13-20-17-31(26(34)25(20)23(14-19)35-12-6-11-33)22-7-8-28-24(15-22)30-9-4-5-10-30/h7-8,13-16,18,33H,4-6,9-12,17H2,1-3H3 +CH$LINK: PUBCHEM CID:178535404 +CH$LINK: INCHIKEY WNSQVCFMXIBBOQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.134 min +MS$FOCUSED_ION: BASE_PEAK 476.2653 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014r-5900000000-b3deea5d6fd900cf58f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.8 + 52.0307 C4H4+ 1 52.0308 -0.54 + 53.0387 C4H5+ 1 53.0386 2.2 + 54.0339 C3H4N+ 1 54.0338 0.79 + 55.0543 C4H7+ 1 55.0542 2.18 + 63.023 C5H3+ 1 63.0229 1.22 + 65.0385 C5H5+ 1 65.0386 -0.73 + 66.0337 C4H4N+ 1 66.0338 -1.2 + 67.0417 C4H5N+ 1 67.0417 0.13 + 68.0496 C4H6N+ 1 68.0495 1.76 + 76.0183 C5H2N+ 1 76.0182 1.28 + 77.0387 C6H5+ 1 77.0386 2.17 + 78.0337 C5H4N+ 1 78.0338 -1.1 + 79.0418 C5H5N+ 1 79.0417 1.76 + 80.0493 C5H6N+ 1 80.0495 -2.13 + 81.0446 C4H5N2+ 1 81.0447 -2.02 + 82.0287 C4H4NO+ 1 82.0287 -0.68 + 89.0385 C7H5+ 1 89.0386 -0.59 + 90.0465 C7H6+ 1 90.0464 1.49 + 91.0542 C7H7+ 1 91.0542 -0.08 + 92.0369 C5H4N2+ 1 92.0369 0.01 + 92.0496 C6H6N+ 1 92.0495 1.14 + 93.0449 C5H5N2+ 1 93.0447 2.41 + 93.0571 C6H7N+ 1 93.0573 -2.54 + 94.0528 C5H6N2+ 1 94.0525 2.48 + 95.0493 C6H7O+ 1 95.0491 1.86 + 96.0445 C5H6NO+ 1 96.0444 1.57 + 102.0467 C8H6+ 1 102.0464 3.17 + 103.054 C8H7+ 1 103.0542 -2.62 + 104.0492 C7H6N+ 1 104.0495 -2.41 + 105.0446 C6H5N2+ 1 105.0447 -1.61 + 106.0524 C6H6N2+ 1 106.0525 -1.87 + 107.0603 C6H7N2+ 1 107.0604 -0.91 + 113.0384 C9H5+ 1 113.0386 -1.26 + 114.0337 C8H4N+ 1 114.0338 -0.88 + 115.0541 C9H7+ 1 115.0542 -0.88 + 116.0495 C8H6N+ 1 116.0495 0.08 + 117.0573 C8H7N+ 1 117.0573 -0.23 + 118.0523 C7H6N2+ 1 118.0525 -2.07 + 119.024 C6H3N2O+ 1 119.024 -0.04 + 119.0602 C7H7N2+ 1 119.0604 -1.2 + 120.0809 C8H10N+ 1 120.0808 0.7 + 121.0397 C6H5N2O+ 1 121.0396 0.62 + 123.0553 C6H7N2O+ 1 123.0553 0.08 + 125.0384 C10H5+ 1 125.0386 -1.25 + 128.0496 C9H6N+ 1 128.0495 0.74 + 129.0448 C8H5N2+ 1 129.0447 0.76 + 131.0606 C8H7N2+ 1 131.0604 1.7 + 132.0681 C8H8N2+ 1 132.0682 -0.38 + 134.0602 C8H8NO+ 1 134.06 1.05 + 134.0716 C7H8N3+ 1 134.0713 2.28 + 137.0346 C6H5N2O2+ 1 137.0346 0.14 + 139.0543 C11H7+ 1 139.0542 0.64 + 140.0496 C10H6N+ 1 140.0495 0.67 + 141.0573 C10H7N+ 1 141.0573 -0.3 + 142.0526 C9H6N2+ 1 142.0525 0.38 + 143.0487 C10H7O+ 1 143.0491 -2.9 + 143.0608 C9H7N2+ 1 143.0604 2.74 + 145.0644 C10H9O+ 1 145.0648 -2.83 + 148.0505 C7H6N3O+ 1 148.0505 -0.5 + 148.0994 C9H12N2+ 1 148.0995 -0.37 + 151.0543 C12H7+ 1 151.0542 0.74 + 152.0619 C12H8+ 1 152.0621 -0.85 + 154.0655 C11H8N+ 1 154.0651 2.67 + 155.0604 C10H7N2+ 1 155.0604 0.23 + 164.0493 C12H6N+ 1 164.0495 -1.27 + 166.0659 C12H8N+ 1 166.0651 4.94 + 168.069 C11H8N2+ 1 168.0682 4.93 + 169.0642 C12H9O+ 2 169.0648 -3.28 + 170.0601 C11H8NO+ 1 170.06 0.54 + 171.0551 C10H7N2O+ 1 171.0553 -1.39 + 177.0574 C13H7N+ 1 177.0573 0.3 + 178.0652 C13H8N+ 1 178.0651 0.23 + 179.0597 C12H7N2+ 1 179.0604 -3.49 + 206.0718 C13H8N3+ 2 206.0713 2.44 +PK$NUM_PEAK: 75 +PK$PEAK: m/z int. rel.int. + 51.023 4634724 119 + 52.0307 2642187 67 + 53.0387 2390309.2 61 + 54.0339 1544278.8 39 + 55.0543 3244280.2 83 + 63.023 3662930.2 94 + 65.0385 6340011 162 + 66.0337 3186505.8 81 + 67.0417 3628177.5 93 + 68.0496 2738871 70 + 76.0183 6242579.5 160 + 77.0387 4705615 120 + 78.0337 10537233 270 + 79.0418 6132959.5 157 + 80.0493 6390763.5 164 + 81.0446 1671074.9 42 + 82.0287 2222695.8 57 + 89.0385 31438892 807 + 90.0465 5305944.5 136 + 91.0542 4834720.5 124 + 92.0369 1646154.8 42 + 92.0496 3337234.8 85 + 93.0449 7003109.5 179 + 93.0571 5610820 144 + 94.0528 1237502.9 31 + 95.0493 3252107.5 83 + 96.0445 3921951.8 100 + 102.0467 1992170.4 51 + 103.054 3503118.2 89 + 104.0492 2585073.8 66 + 105.0446 5381478.5 138 + 106.0524 3375248.5 86 + 107.0603 1911865 49 + 113.0384 2192769.2 56 + 114.0337 2775160.2 71 + 115.0541 38905364 999 + 116.0495 16055525 412 + 117.0573 6125107 157 + 118.0523 2381136.2 61 + 119.024 2600688.8 66 + 119.0602 25126296 645 + 120.0809 1919537.8 49 + 121.0397 2783887.5 71 + 123.0553 2001087 51 + 125.0384 1358236.1 34 + 128.0496 3313595.8 85 + 129.0448 2075350.4 53 + 131.0606 2858729.5 73 + 132.0681 1896093.8 48 + 134.0602 1448128.4 37 + 134.0716 2826122.5 72 + 137.0346 9722505 249 + 139.0543 5211963 133 + 140.0496 6510676 167 + 141.0573 2219961.2 57 + 142.0526 5366001.5 137 + 143.0487 4857991.5 124 + 143.0608 7662975.5 196 + 145.0644 2028055.6 52 + 148.0505 6820457.5 175 + 148.0994 2280218 58 + 151.0543 3736928.2 95 + 152.0619 4831444.5 124 + 154.0655 5165957.5 132 + 155.0604 5049236.5 129 + 164.0493 3525337.2 90 + 166.0659 2494091.5 64 + 168.069 3106833.5 79 + 169.0642 2632004.5 67 + 170.0601 3734906.8 95 + 171.0551 4416772.5 113 + 177.0574 3326109.5 85 + 178.0652 4111730.2 105 + 179.0597 9068030 232 + 206.0718 3912620.2 100 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015309.txt b/Eawag/MSBNK-Eawag-EQ10015309.txt new file mode 100644 index 00000000000..7756cfd27a1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015309.txt @@ -0,0 +1,170 @@ +ACCESSION: MSBNK-Eawag-EQ10015309 +RECORD_TITLE: BI-7283; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100153 +CH$NAME: BI-7283 +CH$NAME: 5-(1-tert-butylpyrazol-4-yl)-7-(3-hydroxypropoxy)-2-(2-pyrrolidin-1-yl-4-pyridinyl)-3H-isoindol-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H33N5O3 +CH$EXACT_MASS: 475.258339916 +CH$SMILES: CC(C)(C)N1C=C(C=N1)C1=CC(OCCCO)=C2C(CN(C2=O)C2=CC(=NC=C2)N2CCCC2)=C1 +CH$IUPAC: InChI=1S/C27H33N5O3/c1-27(2,3)32-18-21(16-29-32)19-13-20-17-31(26(34)25(20)23(14-19)35-12-6-11-33)22-7-8-28-24(15-22)30-9-4-5-10-30/h7-8,13-16,18,33H,4-6,9-12,17H2,1-3H3 +CH$LINK: PUBCHEM CID:178535404 +CH$LINK: INCHIKEY WNSQVCFMXIBBOQ-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-507 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.134 min +MS$FOCUSED_ION: BASE_PEAK 476.2653 +MS$FOCUSED_ION: PRECURSOR_M/Z 476.2656 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014r-9800000000-98690638a90e9c9515d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.22 + 52.0309 C4H4+ 1 52.0308 2.83 + 53.0386 C4H5+ 1 53.0386 -0.39 + 63.0228 C5H3+ 1 63.0229 -1.26 + 65.0385 C5H5+ 1 65.0386 -1.09 + 66.0339 C4H4N+ 1 66.0338 1.69 + 66.0464 C5H6+ 1 66.0464 -0.08 + 67.0417 C4H5N+ 1 67.0417 0.82 + 68.0495 C4H6N+ 1 68.0495 0.86 + 70.065 C4H8N+ 1 70.0651 -1.44 + 76.0182 C5H2N+ 1 76.0182 0.88 + 77.0388 C6H5+ 1 77.0386 2.76 + 78.0339 C5H4N+ 1 78.0338 1.25 + 79.0417 C5H5N+ 1 79.0417 1.08 + 80.0494 C5H6N+ 1 80.0495 -0.51 + 81.0448 C4H5N2+ 1 81.0447 1.08 + 82.0288 C4H4NO+ 1 82.0287 0.81 + 89.0385 C7H5+ 1 89.0386 -0.42 + 90.0342 C6H4N+ 1 90.0338 4.66 + 90.0467 C7H6+ 1 90.0464 2.85 + 91.0544 C7H7+ 1 91.0542 1.6 + 92.0368 C5H4N2+ 1 92.0369 -0.9 + 92.0495 C6H6N+ 1 92.0495 0.23 + 93.0447 C5H5N2+ 1 93.0447 0.11 + 93.0572 C6H7N+ 1 93.0573 -1.31 + 95.0488 C6H7O+ 1 95.0491 -3.52 + 96.0445 C5H6NO+ 1 96.0444 1.17 + 102.0465 C8H6+ 1 102.0464 0.92 + 103.0544 C8H7+ 1 103.0542 1.82 + 104.0493 C7H6N+ 1 104.0495 -1.97 + 105.0447 C6H5N2+ 1 105.0447 -0.45 + 106.0525 C6H6N2+ 1 106.0525 -0.07 + 113.0385 C9H5+ 1 113.0386 -0.45 + 114.0337 C8H4N+ 1 114.0338 -1.14 + 115.0542 C9H7+ 1 115.0542 -0.48 + 116.0491 C8H6N+ 1 116.0495 -2.94 + 117.0447 C7H5N2+ 1 117.0447 -0.08 + 117.0574 C8H7N+ 1 117.0573 0.88 + 118.0525 C7H6N2+ 1 118.0525 -0.38 + 119.0239 C6H3N2O+ 1 119.024 -0.68 + 119.0602 C7H7N2+ 1 119.0604 -1.33 + 123.0554 C6H7N2O+ 1 123.0553 1.25 + 125.0389 C10H5+ 1 125.0386 2.71 + 127.0539 C10H7+ 1 127.0542 -2.23 + 128.0496 C9H6N+ 1 128.0495 1.33 + 129.0448 C8H5N2+ 1 129.0447 0.88 + 131.0602 C8H7N2+ 1 131.0604 -1.21 + 137.0345 C6H5N2O2+ 1 137.0346 -0.64 + 139.0544 C11H7+ 1 139.0542 1.3 + 140.0495 C10H6N+ 1 140.0495 0.23 + 141.0572 C10H7N+ 1 141.0573 -0.84 + 142.0526 C9H6N2+ 1 142.0525 0.06 + 143.0604 C9H7N2+ 1 143.0604 0.39 + 145.0643 C10H9O+ 1 145.0648 -3.25 + 151.0546 C12H7+ 1 151.0542 2.66 + 152.0624 C12H8+ 1 152.0621 2.46 + 154.0652 C11H8N+ 1 154.0651 0.69 + 155.0598 C10H7N2+ 1 155.0604 -4 + 163.055 C13H7+ 1 163.0542 4.77 + 164.0499 C12H6N+ 1 164.0495 2.73 + 170.0598 C11H8NO+ 1 170.06 -1.7 + 177.0576 C13H7N+ 1 177.0573 1.86 + 178.0658 C13H8N+ 1 178.0651 4 + 179.0603 C12H7N2+ 1 179.0604 -0.68 +PK$NUM_PEAK: 64 +PK$PEAK: m/z int. rel.int. + 51.0229 7701066.5 170 + 52.0309 3149589.2 69 + 53.0386 3086877.5 68 + 63.0228 14852824 328 + 65.0385 13794607 305 + 66.0339 5483687.5 121 + 66.0464 1726722.5 38 + 67.0417 4373565 96 + 68.0495 2529225.5 55 + 70.065 3958805 87 + 76.0182 11235246 248 + 77.0388 8769308 194 + 78.0339 10413801 230 + 79.0417 5608617.5 124 + 80.0494 4151926 91 + 81.0448 1607235.2 35 + 82.0288 4245130.5 93 + 89.0385 45123800 999 + 90.0342 1754458.2 38 + 90.0467 5423755 120 + 91.0544 3628721 80 + 92.0368 3593351.2 79 + 92.0495 4483642.5 99 + 93.0447 9914137 219 + 93.0572 3198277.8 70 + 95.0488 6391477 141 + 96.0445 4794794.5 106 + 102.0465 3248697 71 + 103.0544 1833510.9 40 + 104.0493 3814918 84 + 105.0447 5751801 127 + 106.0525 2092466.5 46 + 113.0385 3847406.5 85 + 114.0337 4824500 106 + 115.0542 32619426 722 + 116.0491 10427292 230 + 117.0447 1469093.1 32 + 117.0574 4000452.8 88 + 118.0525 2080721.8 46 + 119.0239 3154607 69 + 119.0602 15685761 347 + 123.0554 2122909.5 46 + 125.0389 3843277.8 85 + 127.0539 1988253.2 44 + 128.0496 2694621.2 59 + 129.0448 4450090 98 + 131.0602 2061884.1 45 + 137.0345 7816107.5 173 + 139.0544 5777693 127 + 140.0495 8207812 181 + 141.0572 2454630.2 54 + 142.0526 4232438.5 93 + 143.0604 3160091.5 69 + 145.0643 1769428.1 39 + 151.0546 1237015.4 27 + 152.0624 3911497 86 + 154.0652 2972037 65 + 155.0598 5277958.5 116 + 163.055 2177379.5 48 + 164.0499 4650811 102 + 170.0598 5117849 113 + 177.0576 4253240.5 94 + 178.0658 2606018.8 57 + 179.0603 8647361 191 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015401.txt b/Eawag/MSBNK-Eawag-EQ10015401.txt new file mode 100644 index 00000000000..8440ad78d9b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015401.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10015401 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.782 min +MS$FOCUSED_ION: BASE_PEAK 419.2438 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.2442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000900000-b024811ef617d6034f5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0807 C6H10N+ 1 96.0808 -0.43 + 98.0964 C6H12N+ 1 98.0964 0.16 + 419.2442 C25H31N4O2+ 1 419.2442 0.21 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 96.0807 44491900 28 + 98.0964 73378384 47 + 419.2442 1539021952 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015402.txt b/Eawag/MSBNK-Eawag-EQ10015402.txt new file mode 100644 index 00000000000..cf5b9e99036 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015402.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ10015402 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.782 min +MS$FOCUSED_ION: BASE_PEAK 419.2438 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.2442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000100000-a10ebd43b788d8050f7d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -1.43 + 58.0287 C2H4NO+ 1 58.0287 -0.64 + 70.0651 C4H8N+ 1 70.0651 -0.35 + 86.06 C4H8NO+ 1 86.06 -0.31 + 96.0808 C6H10N+ 1 96.0808 -0.19 + 98.0964 C6H12N+ 1 98.0964 -0.38 + 99.0998 CH13N3O2+ 1 99.1002 -4.04 + 419.2442 C25H31N4O2+ 1 419.2442 0.06 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0541 12650927 13 + 58.0287 5341372 5 + 70.0651 53423704 55 + 86.06 26873434 27 + 96.0808 208604816 216 + 98.0964 964665600 999 + 99.0998 8579684 8 + 419.2442 231443520 239 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015403.txt b/Eawag/MSBNK-Eawag-EQ10015403.txt new file mode 100644 index 00000000000..87ea4b593d2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015403.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10015403 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.782 min +MS$FOCUSED_ION: BASE_PEAK 419.2438 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.2442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-1e2407b545dde939ce42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.25 + 58.0287 C2H4NO+ 1 58.0287 -0.44 + 69.0699 C5H9+ 1 69.0699 -0.13 + 70.0651 C4H8N+ 1 70.0651 0.08 + 83.0732 C5H9N+ 1 83.073 3.31 + 86.0601 C4H8NO+ 1 86.06 0.93 + 96.0808 C6H10N+ 1 96.0808 0.37 + 98.0964 C6H12N+ 1 98.0964 -0.07 + 99.0998 CH13N3O2+ 1 99.1002 -3.96 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0542 48510456 53 + 58.0287 17745144 19 + 69.0699 7090208 7 + 70.0651 137985760 153 + 83.0732 4422766 4 + 86.0601 24810560 27 + 96.0808 100674696 111 + 98.0964 899903296 999 + 99.0998 14486188 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015404.txt b/Eawag/MSBNK-Eawag-EQ10015404.txt new file mode 100644 index 00000000000..0ed34fa0edc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015404.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10015404 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.782 min +MS$FOCUSED_ION: BASE_PEAK 419.2438 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.2442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-5a597e5e3db54cb4bc62 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.17 + 56.0495 C3H6N+ 1 56.0495 0.89 + 58.0287 C2H4NO+ 1 58.0287 -0.11 + 69.0699 C5H9+ 1 69.0699 -0.13 + 70.0651 C4H8N+ 1 70.0651 0.19 + 83.073 C5H9N+ 1 83.073 1.01 + 86.0601 C4H8NO+ 1 86.06 0.67 + 96.0808 C6H10N+ 1 96.0808 0.21 + 98.0964 C6H12N+ 1 98.0964 -0.07 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0542 143940864 226 + 56.0495 6327214.5 9 + 58.0287 29039546 45 + 69.0699 13684890 21 + 70.0651 240861056 379 + 83.073 9898101 15 + 86.0601 14931794 23 + 96.0808 65308736 102 + 98.0964 633942656 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015405.txt b/Eawag/MSBNK-Eawag-EQ10015405.txt new file mode 100644 index 00000000000..5909526824e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015405.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10015405 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.782 min +MS$FOCUSED_ION: BASE_PEAK 419.2438 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.2442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0592-9000000000-29cdf5583d1fe61a43a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.69 + 55.0542 C4H7+ 1 55.0542 -0.32 + 56.0495 C3H6N+ 1 56.0495 -0.13 + 58.0287 C2H4NO+ 1 58.0287 -0.83 + 69.0699 C5H9+ 1 69.0699 0.98 + 70.0651 C4H8N+ 1 70.0651 -0.46 + 82.0651 C5H8N+ 1 82.0651 -0.88 + 83.0731 C5H9N+ 1 83.073 1.65 + 86.0601 C4H8NO+ 1 86.06 0.31 + 96.0808 C6H10N+ 1 96.0808 -0.27 + 98.0964 C6H12N+ 1 98.0964 -0.38 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 53.0387 7744793.5 25 + 55.0542 229536224 764 + 56.0495 5605942.5 18 + 58.0287 33837480 112 + 69.0699 13625703 45 + 70.0651 222330176 740 + 82.0651 3059528.5 10 + 83.0731 11217365 37 + 86.0601 6292717 20 + 96.0808 46663208 155 + 98.0964 299978496 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015406.txt b/Eawag/MSBNK-Eawag-EQ10015406.txt new file mode 100644 index 00000000000..86f5846a811 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015406.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10015406 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.782 min +MS$FOCUSED_ION: BASE_PEAK 419.2438 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.2442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ab9-9000000000-946cac987ded70885b50 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.03 + 55.0542 C4H7+ 1 55.0542 -0.18 + 58.0287 C2H4NO+ 1 58.0287 -0.44 + 67.0545 C5H7+ 1 67.0542 4.19 + 68.0495 C4H6N+ 1 68.0495 0.08 + 69.07 C5H9+ 1 69.0699 1.2 + 70.0651 C4H8N+ 1 70.0651 -0.35 + 82.0651 C5H8N+ 1 82.0651 -0.69 + 83.0731 C5H9N+ 1 83.073 1.29 + 96.0809 C6H10N+ 1 96.0808 0.84 + 98.0964 C6H12N+ 1 98.0964 -0.23 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 53.0386 8904414 31 + 55.0542 281964512 999 + 58.0287 26005028 92 + 67.0545 4314530 15 + 68.0495 4501870 15 + 69.07 10224623 36 + 70.0651 160879744 569 + 82.0651 4717835.5 16 + 83.0731 11623955 41 + 96.0809 27065950 95 + 98.0964 128145200 454 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015407.txt b/Eawag/MSBNK-Eawag-EQ10015407.txt new file mode 100644 index 00000000000..51f20aabace --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015407.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10015407 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.782 min +MS$FOCUSED_ION: BASE_PEAK 419.2438 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.2442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-11c1fc6f6010138f2673 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.54 + 55.0542 C4H7+ 1 55.0542 -0.25 + 56.0493 C3H6N+ 1 56.0495 -3.4 + 57.0574 C3H7N+ 1 57.0573 2.55 + 58.0287 C2H4NO+ 1 58.0287 -0.7 + 68.0494 C4H6N+ 1 68.0495 -1.6 + 69.0699 C5H9+ 1 69.0699 0.31 + 70.0651 C4H8N+ 1 70.0651 -0.24 + 82.0652 C5H8N+ 1 82.0651 0.98 + 83.073 C5H9N+ 1 83.073 0.46 + 96.0808 C6H10N+ 1 96.0808 0.05 + 98.0963 C6H12N+ 1 98.0964 -1.32 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 53.0385 16785444 68 + 55.0542 246124048 999 + 56.0493 2537830.2 10 + 57.0574 5250147 21 + 58.0287 26010228 105 + 68.0494 7702591.5 31 + 69.0699 2964943.5 12 + 70.0651 71130480 288 + 82.0652 5113356.5 20 + 83.073 6605557.5 26 + 96.0808 9200664 37 + 98.0963 16562592 67 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015408.txt b/Eawag/MSBNK-Eawag-EQ10015408.txt new file mode 100644 index 00000000000..bbecec110bf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015408.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ10015408 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.782 min +MS$FOCUSED_ION: BASE_PEAK 419.2438 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.2442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-8e7984ef047619cdebb4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.04 + 55.0542 C4H7+ 1 55.0542 -0.18 + 58.0287 C2H4NO+ 1 58.0287 -0.44 + 68.0495 C4H6N+ 1 68.0495 -0.37 + 70.0652 C4H8N+ 1 70.0651 0.52 + 82.0652 C5H8N+ 1 82.0651 0.8 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 53.0385 19834014 170 + 55.0542 115972272 999 + 58.0287 14089488 121 + 68.0495 7583998.5 65 + 70.0652 20587302 177 + 82.0652 5823436 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015409.txt b/Eawag/MSBNK-Eawag-EQ10015409.txt new file mode 100644 index 00000000000..385514a3e29 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015409.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ10015409 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-449 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.782 min +MS$FOCUSED_ION: BASE_PEAK 419.2438 +MS$FOCUSED_ION: PRECURSOR_M/Z 419.2442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-262236ed00deac7afae2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.04 + 55.0542 C4H7+ 1 55.0542 -0.6 + 58.0288 C2H4NO+ 1 58.0287 1.67 + 68.0493 C4H6N+ 1 68.0495 -3.28 + 70.065 C4H8N+ 1 70.0651 -1.55 + 82.0648 C5H8N+ 1 82.0651 -3.48 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 53.0385 12444235 355 + 55.0542 34981948 999 + 58.0288 7367346 210 + 68.0493 3934568.2 112 + 70.065 7231627.5 206 + 82.0648 4062600 116 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015451.txt b/Eawag/MSBNK-Eawag-EQ10015451.txt new file mode 100644 index 00000000000..678e1bede7f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015451.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10015451 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.793 min +MS$FOCUSED_ION: BASE_PEAK 417.2292 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.2296 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000900000-647ed7fc99416f396003 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 417.2295 C25H29N4O2- 1 417.2296 -0.24 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 417.2295 12673390 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015452.txt b/Eawag/MSBNK-Eawag-EQ10015452.txt new file mode 100644 index 00000000000..44ebf8453bb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015452.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ10015452 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.793 min +MS$FOCUSED_ION: BASE_PEAK 417.2292 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.2296 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0000900000-0f784a0b17dfe348c8ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 217.098 C12H13N2O2- 1 217.0983 -1.2 + 242.0932 C13H12N3O2- 1 242.0935 -1.2 + 305.1304 C19H17N2O2- 1 305.1296 2.77 + 306.1365 C19H18N2O2- 1 306.1374 -2.86 + 319.1341 C19H17N3O2- 1 319.1326 4.53 + 417.2295 C25H29N4O2- 1 417.2296 -0.17 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 217.098 173176.9 14 + 242.0932 15138.1 1 + 305.1304 85889.2 7 + 306.1365 223532.3 18 + 319.1341 41793.9 3 + 417.2295 11776125 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015453.txt b/Eawag/MSBNK-Eawag-EQ10015453.txt new file mode 100644 index 00000000000..8721515981a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015453.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10015453 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.793 min +MS$FOCUSED_ION: BASE_PEAK 417.2292 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.2296 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0054900000-cda30d1e2b19efc2bcea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0507 C4H6N- 1 68.0506 1.8 + 216.0907 C12H12N2O2- 1 216.0904 1.32 + 217.0982 C12H13N2O2- 1 217.0983 -0.43 + 241.0856 C13H11N3O2- 1 241.0857 -0.2 + 242.0934 C13H12N3O2- 1 242.0935 -0.51 + 277.0988 C17H13N2O2- 1 277.0983 2.01 + 277.1341 C18H17N2O- 1 277.1346 -1.88 + 305.1292 C19H17N2O2- 1 305.1296 -1.14 + 306.1373 C19H18N2O2- 1 306.1374 -0.27 + 319.1328 C19H17N3O2- 1 319.1326 0.61 + 320.1403 C19H18N3O2- 1 320.1405 -0.57 + 331.1696 C21H21N3O- 2 331.169 1.89 + 417.2295 C25H29N4O2- 1 417.2296 -0.24 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 68.0507 26495.3 7 + 216.0907 17528.9 4 + 217.0982 863343.6 240 + 241.0856 24437.2 6 + 242.0934 1207974.8 337 + 277.0988 21638.5 6 + 277.1341 226487.2 63 + 305.1292 402622.5 112 + 306.1373 719752.1 200 + 319.1328 258539.1 72 + 320.1403 197710.2 55 + 331.1696 27217.7 7 + 417.2295 3580067.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015454.txt b/Eawag/MSBNK-Eawag-EQ10015454.txt new file mode 100644 index 00000000000..e475daeaa34 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015454.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Eawag-EQ10015454 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.793 min +MS$FOCUSED_ION: BASE_PEAK 417.2292 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.2296 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0091000000-895b575913935d1635d0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0504 C4H6N- 1 68.0506 -2.01 + 131.0376 C8H5NO- 1 131.0377 -0.49 + 187.0513 C10H7N2O2- 1 187.0513 0.06 + 188.0591 C10H8N2O2- 1 188.0591 -0.09 + 189.0667 C10H9N2O2- 1 189.067 -1.45 + 191.0748 C14H9N- 1 191.074 3.68 + 212.0466 C11H6N3O2- 1 212.0466 0.31 + 214.0614 C11H8N3O2- 1 214.0622 -3.8 + 216.0896 C12H12N2O2- 1 216.0904 -3.97 + 217.0981 C12H13N2O2- 1 217.0983 -0.5 + 220.077 C15H10NO- 1 220.0768 1.08 + 226.0617 C12H8N3O2- 1 226.0622 -2.13 + 241.0863 C13H11N3O2- 1 241.0857 2.77 + 242.0934 C13H12N3O2- 1 242.0935 -0.57 + 261.104 C17H13N2O- 1 261.1033 2.38 + 277.0977 C17H13N2O2- 1 277.0983 -2.07 + 277.1339 C18H17N2O- 1 277.1346 -2.76 + 305.1294 C19H17N2O2- 1 305.1296 -0.54 + 306.1364 C19H18N2O2- 1 306.1374 -3.26 + 318.1242 C19H16N3O2- 1 318.1248 -1.85 + 319.1328 C19H17N3O2- 1 319.1326 0.42 + 320.14 C19H18N3O2- 1 320.1405 -1.34 + 331.1704 C21H21N3O- 2 331.169 4.1 + 417.2302 C25H29N4O2- 1 417.2296 1.44 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 68.0504 28202 7 + 131.0376 41875.1 11 + 187.0513 42275.7 11 + 188.0591 35457.7 9 + 189.0667 44553.7 11 + 191.0748 16557.8 4 + 212.0466 32948.7 8 + 214.0614 88018.9 23 + 216.0896 60800.8 16 + 217.0981 581458.9 156 + 220.077 108534.3 29 + 226.0617 24870.7 6 + 241.0863 53586 14 + 242.0934 3709347 999 + 261.104 19345 5 + 277.0977 40138.4 10 + 277.1339 242331.8 65 + 305.1294 246814.2 66 + 306.1364 91961.5 24 + 318.1242 40612.4 10 + 319.1328 57056.4 15 + 320.14 208856.3 56 + 331.1704 66352.4 17 + 417.2302 137145.7 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015455.txt b/Eawag/MSBNK-Eawag-EQ10015455.txt new file mode 100644 index 00000000000..783043dfa93 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015455.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ10015455 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.793 min +MS$FOCUSED_ION: BASE_PEAK 417.2292 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.2296 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0290000000-200fb1091c9bca605caf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0506 C4H6N- 1 68.0506 -0.11 + 131.0377 C8H5NO- 1 131.0377 -0.02 + 132.0325 C7H4N2O- 1 132.0329 -3.23 + 132.0454 C8H6NO- 1 132.0455 -0.59 + 156.0329 C9H4N2O- 1 156.0329 0.17 + 157.0404 C9H5N2O- 1 157.0407 -2.15 + 159.0193 C8H3N2O2- 1 159.02 -4.13 + 170.0485 C10H6N2O- 1 170.0486 -0.45 + 172.028 C9H4N2O2- 1 172.0278 0.8 + 184.0278 C10H4N2O2- 1 184.0278 -0.24 + 187.0509 C10H7N2O2- 1 187.0513 -2.31 + 188.0588 C10H8N2O2- 1 188.0591 -1.88 + 189.0666 C10H9N2O2- 1 189.067 -2.01 + 191.0741 C14H9N- 1 191.074 0.24 + 192.0819 C14H10N- 1 192.0819 0.26 + 201.067 C11H9N2O2- 1 201.067 0.25 + 212.0466 C11H6N3O2- 1 212.0466 0.02 + 214.062 C11H8N3O2- 1 214.0622 -1.02 + 216.0905 C12H12N2O2- 1 216.0904 0.34 + 217.0981 C12H13N2O2- 1 217.0983 -0.5 + 219.0694 C15H9NO- 1 219.069 1.97 + 220.077 C15H10NO- 1 220.0768 0.94 + 226.0622 C12H8N3O2- 1 226.0622 0.03 + 234.0805 C15H10N2O- 1 234.0799 2.64 + 241.0858 C13H11N3O2- 1 241.0857 0.43 + 242.0934 C13H12N3O2- 1 242.0935 -0.57 + 261.1026 C17H13N2O- 1 261.1033 -2.99 + 277.1342 C18H17N2O- 1 277.1346 -1.55 + 289.0992 C18H13N2O2- 1 289.0983 3.13 + 318.1249 C19H16N3O2- 1 318.1248 0.45 + 320.1404 C19H18N3O2- 1 320.1405 -0.19 + 331.1682 C21H21N3O- 1 331.169 -2.54 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 68.0506 20497.5 6 + 131.0377 169045.1 55 + 132.0325 40915.8 13 + 132.0454 51817.2 17 + 156.0329 321951.1 106 + 157.0404 85633.1 28 + 159.0193 77582 25 + 170.0485 57901.8 19 + 172.028 38043.9 12 + 184.0278 41543.7 13 + 187.0509 90141.9 29 + 188.0588 26960.3 8 + 189.0666 46831.7 15 + 191.0741 54878.1 18 + 192.0819 19924.9 6 + 201.067 25747.5 8 + 212.0466 246979.7 81 + 214.062 443334.6 146 + 216.0905 25318.2 8 + 217.0981 207159.9 68 + 219.0694 28962.8 9 + 220.077 134780 44 + 226.0622 163836.5 54 + 234.0805 40394 13 + 241.0858 35573.6 11 + 242.0934 3021339.8 999 + 261.1026 33457.1 11 + 277.1342 49006.9 16 + 289.0992 14241 4 + 318.1249 24747.1 8 + 320.1404 42281.8 13 + 331.1682 25042.9 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015456.txt b/Eawag/MSBNK-Eawag-EQ10015456.txt new file mode 100644 index 00000000000..1c46e2dfa3c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015456.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ10015456 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.793 min +MS$FOCUSED_ION: BASE_PEAK 417.2292 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.2296 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0btc-0980000000-d456e95f57ff5750f114 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 131.0375 C8H5NO- 1 131.0377 -0.95 + 132.0332 C7H4N2O- 1 132.0329 2.44 + 132.0456 C8H6NO- 1 132.0455 0.56 + 156.0328 C9H4N2O- 1 156.0329 -0.62 + 157.0404 C9H5N2O- 1 157.0407 -2.15 + 159.0197 C8H3N2O2- 1 159.02 -1.93 + 169.0412 C10H5N2O- 1 169.0407 2.51 + 170.0123 C9H2N2O2- 1 170.0122 0.95 + 170.0486 C10H6N2O- 1 170.0486 0.27 + 172.0278 C9H4N2O2- 1 172.0278 -0.27 + 184.0279 C10H4N2O2- 1 184.0278 0.42 + 185.0358 C10H5N2O2- 1 185.0357 0.68 + 187.0511 C10H7N2O2- 1 187.0513 -0.84 + 189.0672 C10H9N2O2- 1 189.067 1.06 + 191.0738 C14H9N- 1 191.074 -1.11 + 192.0815 C14H10N- 1 192.0819 -2.04 + 201.067 C11H9N2O2- 1 201.067 0.25 + 212.0465 C11H6N3O2- 1 212.0466 -0.34 + 214.062 C11H8N3O2- 1 214.0622 -0.81 + 217.0988 C12H13N2O2- 1 217.0983 2.45 + 219.0687 C15H9NO- 2 219.069 -1.23 + 226.062 C12H8N3O2- 1 226.0622 -0.78 + 234.0799 C15H10N2O- 1 234.0799 0.09 + 242.0933 C13H12N3O2- 1 242.0935 -0.7 + 261.1033 C17H13N2O- 1 261.1033 -0.19 + 289.0985 C18H13N2O2- 1 289.0983 0.8 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 131.0375 280846 237 + 132.0332 149643.5 126 + 132.0456 60591.2 51 + 156.0328 1180153.9 999 + 157.0404 303578 256 + 159.0197 247348.3 209 + 169.0412 28448.5 24 + 170.0123 29022.2 24 + 170.0486 125577.7 106 + 172.0278 86430.1 73 + 184.0279 54383.9 46 + 185.0358 23500.9 19 + 187.0511 84508.4 71 + 189.0672 19592 16 + 191.0738 67512 57 + 192.0815 38193.4 32 + 201.067 44187.9 37 + 212.0465 525492.1 444 + 214.062 518528.1 438 + 217.0988 45698.1 38 + 219.0687 29042.6 24 + 226.062 384301 325 + 234.0799 32534.1 27 + 242.0933 1132076.2 958 + 261.1033 33908 28 + 289.0985 18095 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015457.txt b/Eawag/MSBNK-Eawag-EQ10015457.txt new file mode 100644 index 00000000000..cb8658c6d3d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015457.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ10015457 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.793 min +MS$FOCUSED_ION: BASE_PEAK 417.2292 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.2296 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0910000000-8f1302689ac52c51f3ab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9986 C3NO- 1 65.9985 0.95 + 105.0219 C6H3NO- 1 105.022 -1.45 + 114.0348 C8H4N- 1 114.0349 -0.96 + 128.0375 C8H4N2- 1 128.038 -3.54 + 131.0375 C8H5NO- 1 131.0377 -1.07 + 132.0331 C7H4N2O- 1 132.0329 1.16 + 132.0453 C8H6NO- 1 132.0455 -1.63 + 155.025 C9H3N2O- 1 155.0251 -0.55 + 156.0328 C9H4N2O- 1 156.0329 -0.72 + 157.0404 C9H5N2O- 1 157.0407 -1.95 + 159.0199 C8H3N2O2- 1 159.02 -0.87 + 169.0409 C10H5N2O- 1 169.0407 0.97 + 170.0122 C9H2N2O2- 1 170.0122 -0.13 + 172.0278 C9H4N2O2- 1 172.0278 -0.35 + 182.036 C10H4N3O- 1 182.036 -0.05 + 185.0354 C10H5N2O2- 1 185.0357 -1.3 + 190.066 C14H8N- 1 190.0662 -1.06 + 198.0676 C11H8N3O- 2 198.0673 1.8 + 210.0311 C11H4N3O2- 1 210.0309 0.94 + 212.0465 C11H6N3O2- 1 212.0466 -0.41 + 214.062 C11H8N3O2- 1 214.0622 -1.02 + 226.0622 C12H8N3O2- 1 226.0622 0.16 + 242.0928 C13H12N3O2- 1 242.0935 -3.03 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 65.9986 13460.7 7 + 105.0219 28802.4 16 + 114.0348 14078.1 8 + 128.0375 81897.8 47 + 131.0375 218945.8 127 + 132.0331 263701.9 153 + 132.0453 40609 23 + 155.025 32753.9 19 + 156.0328 1721166.4 999 + 157.0404 291768.8 169 + 159.0199 336634.6 195 + 169.0409 108826 63 + 170.0122 32408.7 18 + 172.0278 56760.6 32 + 182.036 76180.6 44 + 185.0354 38709.9 22 + 190.066 90702.3 52 + 198.0676 21321.6 12 + 210.0311 35424.5 20 + 212.0465 215628.4 125 + 214.062 51353.1 29 + 226.0622 202945 117 + 242.0928 21565.6 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015458.txt b/Eawag/MSBNK-Eawag-EQ10015458.txt new file mode 100644 index 00000000000..eeb181c3483 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015458.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ10015458 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.793 min +MS$FOCUSED_ION: BASE_PEAK 417.2292 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.2296 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-f90879f91caca1cb3cab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9986 C3NO- 1 65.9985 0.49 + 114.0349 C8H4N- 1 114.0349 0.11 + 127.0305 C8H3N2- 1 127.0302 2.86 + 128.038 C8H4N2- 1 128.038 -0.08 + 131.0375 C8H5NO- 1 131.0377 -0.95 + 132.0328 C7H4N2O- 1 132.0329 -0.57 + 155.0253 C9H3N2O- 1 155.0251 1.42 + 156.0328 C9H4N2O- 1 156.0329 -0.42 + 159.0198 C8H3N2O2- 1 159.02 -1.06 + 169.0404 C10H5N2O- 1 169.0407 -2.01 + 170.0122 C9H2N2O2- 1 170.0122 0.41 + 182.0361 C10H4N3O- 1 182.036 0.62 + 185.0365 C10H5N2O2- 1 185.0357 4.48 + 190.0654 C14H8N- 1 190.0662 -4.35 + 210.0311 C11H4N3O2- 1 210.0309 1.02 + 212.0468 C11H6N3O2- 1 212.0466 1.17 + 226.0622 C12H8N3O2- 1 226.0622 0.03 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 65.9986 24386.9 32 + 114.0349 32892 43 + 127.0305 37371.7 49 + 128.038 143021.1 187 + 131.0375 56071 73 + 132.0328 108817.6 143 + 155.0253 43426.2 57 + 156.0328 760045.4 999 + 159.0198 153231.8 201 + 169.0404 60757.9 79 + 170.0122 19619.9 25 + 182.0361 103278.6 135 + 185.0365 16051.5 21 + 190.0654 68662.4 90 + 210.0311 71318.3 93 + 212.0468 32528.9 42 + 226.0622 17403.2 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015459.txt b/Eawag/MSBNK-Eawag-EQ10015459.txt new file mode 100644 index 00000000000..d1067543ca6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015459.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ10015459 +RECORD_TITLE: BI-4101; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100154 +CH$NAME: BI-4101 +CH$NAME: CID 49788287 +CH$NAME: (3Z)-N-ethyl-N-methyl-3-[[(1-methylpiperidin-4-yl)amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H30N4O2 +CH$EXACT_MASS: 418.2368762 +CH$SMILES: CCN(C)C(=O)C1=CC=C2C(NC(=O)\C2=C(/NC2CCN(C)CC2)C2=CC=CC=C2)=C1 +CH$IUPAC: InChI=1S/C25H30N4O2/c1-4-29(3)25(31)18-10-11-20-21(16-18)27-24(30)22(20)23(17-8-6-5-7-9-17)26-19-12-14-28(2)15-13-19/h5-11,16,19,26H,4,12-15H2,1-3H3,(H,27,30)/b23-22- +CH$LINK: PUBCHEM CID:49788287 +CH$LINK: INCHIKEY DVCSUGRKKGJBHN-FCQUAONHSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-447 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.793 min +MS$FOCUSED_ION: BASE_PEAK 417.2292 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.2296 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-1900000000-6e99627f672b24dac106 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0195 C4H2N- 1 64.0193 3.61 + 65.9984 C3NO- 1 65.9985 -1.59 + 114.0354 C8H4N- 1 114.0349 4.46 + 127.0302 C8H3N2- 1 127.0302 0.03 + 128.0383 C8H4N2- 1 128.038 2.06 + 132.0328 C7H4N2O- 1 132.0329 -1.03 + 155.0257 C9H3N2O- 1 155.0251 3.98 + 156.0328 C9H4N2O- 1 156.0329 -0.81 + 159.0206 C8H3N2O2- 1 159.02 3.83 + 181.0285 C10H3N3O- 1 181.0282 1.7 + 182.0352 C10H4N3O- 1 182.036 -4.41 + 190.0661 C14H8N- 1 190.0662 -0.73 + 210.0314 C11H4N3O2- 1 210.0309 2.32 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 64.0195 18912.4 115 + 65.9984 68602 418 + 114.0354 21241 129 + 127.0302 24067.6 146 + 128.0383 54351.3 331 + 132.0328 15709.6 95 + 155.0257 29704.6 181 + 156.0328 163601.5 999 + 159.0206 19756 120 + 181.0285 11768.4 71 + 182.0352 47534.8 290 + 190.0661 23879 145 + 210.0314 25489.9 155 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015601.txt b/Eawag/MSBNK-Eawag-EQ10015601.txt new file mode 100644 index 00000000000..c3aa4fcae89 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015601.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10015601 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.011 min +MS$FOCUSED_ION: BASE_PEAK 433.2029 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0000900000-e4548d71daf879470ae6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0807 C6H10N+ 2 96.0808 -0.35 + 433.2034 C25H26FN4O2+ 1 433.2034 -0.02 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 96.0807 38188196 33 + 433.2034 1137956608 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015602.txt b/Eawag/MSBNK-Eawag-EQ10015602.txt new file mode 100644 index 00000000000..bd57636f5c3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015602.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10015602 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.011 min +MS$FOCUSED_ION: BASE_PEAK 433.2029 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000200000-662da5a56e7b55bbf1ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 -0.15 + 96.0807 C6H10N+ 2 96.0808 -0.66 + 433.2036 C25H26FN4O2+ 1 433.2034 0.33 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 68.0495 29810704 38 + 96.0807 776147328 999 + 433.2036 232967200 299 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015603.txt b/Eawag/MSBNK-Eawag-EQ10015603.txt new file mode 100644 index 00000000000..a7aeeda7e7f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015603.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10015603 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.011 min +MS$FOCUSED_ION: BASE_PEAK 433.2029 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-74c940c66280b2f0f658 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0494 C4H6N+ 1 68.0495 -0.48 + 79.0541 C6H7+ 2 79.0542 -1.08 + 96.0807 C6H10N+ 2 96.0808 -0.66 + 97.0842 CH11N3O2+ 1 97.0846 -4.31 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 68.0494 142965104 176 + 79.0541 3696909.5 4 + 96.0807 807754560 999 + 97.0842 4525657 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015604.txt b/Eawag/MSBNK-Eawag-EQ10015604.txt new file mode 100644 index 00000000000..e6ed20c49f0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015604.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10015604 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.011 min +MS$FOCUSED_ION: BASE_PEAK 433.2029 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-9000000000-8c1b7960593cff681e2f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0494 C4H6N+ 1 68.0495 -0.59 + 79.0541 C6H7+ 2 79.0542 -1.17 + 96.0807 C6H10N+ 2 96.0808 -0.82 + 254.0982 C16H13FNO+ 1 254.0976 2.37 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 68.0494 321056896 485 + 79.0541 12261541 18 + 96.0807 660374528 999 + 254.0982 2464142.8 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015605.txt b/Eawag/MSBNK-Eawag-EQ10015605.txt new file mode 100644 index 00000000000..fb88c0cf2b2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015605.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10015605 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.011 min +MS$FOCUSED_ION: BASE_PEAK 433.2029 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-9000000000-d1a39f4ed6955c770200 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0494 C4H6N+ 1 68.0495 -0.59 + 79.0542 C6H7+ 2 79.0542 -0.11 + 96.0807 C6H10N+ 2 96.0808 -0.74 + 97.0841 CH11N3O2+ 1 97.0846 -4.78 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 68.0494 406199616 999 + 79.0542 13858708 34 + 96.0807 378737696 931 + 97.0841 4768808 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015606.txt b/Eawag/MSBNK-Eawag-EQ10015606.txt new file mode 100644 index 00000000000..32c2a70497c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015606.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10015606 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.011 min +MS$FOCUSED_ION: BASE_PEAK 433.2029 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-448a5cd986e7b6aa4ad3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 -0.37 + 79.0542 C6H7+ 2 79.0542 -0.5 + 96.0807 C6H10N+ 2 96.0808 -0.51 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 68.0495 482508288 999 + 79.0542 17971998 37 + 96.0807 220054400 455 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015607.txt b/Eawag/MSBNK-Eawag-EQ10015607.txt new file mode 100644 index 00000000000..f38bc528960 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015607.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10015607 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.011 min +MS$FOCUSED_ION: BASE_PEAK 433.2029 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-9be93c5048461bf1555b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.55 + 68.0494 C4H6N+ 1 68.0495 -0.59 + 77.0387 C6H5+ 2 77.0386 1.67 + 79.0542 C6H7+ 2 79.0542 -0.59 + 96.0807 C6H10N+ 2 96.0808 -0.66 + 105.0449 C6H5N2+ 1 105.0447 1.44 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 53.0387 2183091.5 3 + 68.0494 649507904 999 + 77.0387 7947768.5 12 + 79.0542 19843860 30 + 96.0807 73323576 112 + 105.0449 2156691.5 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015608.txt b/Eawag/MSBNK-Eawag-EQ10015608.txt new file mode 100644 index 00000000000..5e8daaa2a58 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015608.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10015608 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.011 min +MS$FOCUSED_ION: BASE_PEAK 433.2029 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-dda56fff172ae38fa0a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -1.74 + 53.0386 C4H5+ 1 53.0386 -0.39 + 68.0494 C4H6N+ 1 68.0495 -0.48 + 79.0542 C6H7+ 2 79.0542 -0.88 + 95.049 C6H7O+ 2 95.0491 -1.03 + 96.0807 C6H10N+ 2 96.0808 -0.35 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 51.0228 2881141.5 5 + 53.0386 1868117.4 3 + 68.0494 539746432 999 + 79.0542 11382032 21 + 95.049 9082556 16 + 96.0807 12545116 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015609.txt b/Eawag/MSBNK-Eawag-EQ10015609.txt new file mode 100644 index 00000000000..a30703fa66e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015609.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10015609 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-463 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.011 min +MS$FOCUSED_ION: BASE_PEAK 433.2029 +MS$FOCUSED_ION: PRECURSOR_M/Z 433.2034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-90a814352172e45d6eea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.77 + 53.0386 C4H5+ 1 53.0386 -0.11 + 68.0495 C4H6N+ 1 68.0495 -0.37 + 77.0386 C6H5+ 2 77.0386 -0.01 + 79.0542 C6H7+ 2 79.0542 -0.79 + 95.049 C6H7O+ 2 95.0491 -1.03 + 105.0446 C6H5N2+ 1 105.0447 -0.89 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 51.0229 7959573 21 + 53.0386 2948027 7 + 68.0495 371851296 999 + 77.0386 11190992 30 + 79.0542 4874735 13 + 95.049 9732788 26 + 105.0446 2777334.2 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015651.txt b/Eawag/MSBNK-Eawag-EQ10015651.txt new file mode 100644 index 00000000000..6e7d6d2d8d2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015651.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10015651 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.000 min +MS$FOCUSED_ION: BASE_PEAK 431.1889 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ue9-0030900000-5c0416000d99fb679615 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 254.0987 C16H13FNO- 2 254.0987 -0.01 + 255.1018 C14H13N3O2- 1 255.1013 1.71 + 261.1035 C17H13N2O- 2 261.1033 0.63 + 384.1718 C24H22N3O2- 1 384.1718 0.04 + 404.1782 C24H23FN3O2- 1 404.178 0.45 + 431.189 C25H24FN4O2- 1 431.1889 0.31 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 254.0987 18468552 518 + 255.1018 522122.6 14 + 261.1035 4549322.5 127 + 384.1718 1279281 35 + 404.1782 33895712 951 + 431.189 35596420 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015652.txt b/Eawag/MSBNK-Eawag-EQ10015652.txt new file mode 100644 index 00000000000..312e631bd5a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015652.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10015652 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.000 min +MS$FOCUSED_ION: BASE_PEAK 431.1889 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ue9-0060900000-8c00d27a778c58d684aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 253.091 C16H12FNO- 1 253.0908 0.65 + 254.0986 C16H13FNO- 2 254.0987 -0.25 + 255.1009 C14H13N3O2- 1 255.1013 -1.64 + 261.1033 C17H13N2O- 2 261.1033 -0.07 + 361.1736 C23H22FN2O- 1 361.1722 3.98 + 384.172 C24H22N3O2- 1 384.1718 0.67 + 404.1781 C24H23FN3O2- 1 404.178 0.22 + 431.189 C25H24FN4O2- 1 431.1889 0.17 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 253.091 2601652.8 121 + 254.0986 16756777 781 + 255.1009 487408.2 22 + 261.1033 10497720 489 + 361.1736 312443.1 14 + 384.172 2328872 108 + 404.1781 21378534 996 + 431.189 21422594 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015653.txt b/Eawag/MSBNK-Eawag-EQ10015653.txt new file mode 100644 index 00000000000..95db15a5b6e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015653.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10015653 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.000 min +MS$FOCUSED_ION: BASE_PEAK 431.1889 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0090200000-bee951c67f65fd4bacbe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.0873 C7H11N2O- 1 139.0877 -2.45 + 239.0744 C15H10FNO- 3 239.0752 -3.12 + 253.091 C16H12FNO- 1 253.0908 0.53 + 254.0986 C16H13FNO- 3 254.0987 -0.31 + 255.1019 C14H13N3O2- 1 255.1013 2.19 + 260.0946 C17H12N2O- 1 260.0955 -3.66 + 261.1034 C17H13N2O- 2 261.1033 0.39 + 281.11 C17H14FN2O- 1 281.1096 1.69 + 309.1052 C18H14FN2O2- 1 309.1045 2.41 + 361.1712 C23H22FN2O- 1 361.1722 -2.78 + 384.1715 C24H22N3O2- 1 384.1718 -0.76 + 404.1782 C24H23FN3O2- 1 404.178 0.6 + 431.1893 C25H24FN4O2- 1 431.1889 1.09 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 139.0873 211229 13 + 239.0744 117447.7 7 + 253.091 14030716 885 + 254.0986 11774929 743 + 255.1019 253179.8 15 + 260.0946 947792.2 59 + 261.1034 15820282 999 + 281.11 565552.1 35 + 309.1052 273553.3 17 + 361.1712 1052187.9 66 + 384.1715 2018481.4 127 + 404.1782 10381716 655 + 431.1893 2519556.8 159 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015654.txt b/Eawag/MSBNK-Eawag-EQ10015654.txt new file mode 100644 index 00000000000..c8ab8028faf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015654.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10015654 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.000 min +MS$FOCUSED_ION: BASE_PEAK 431.1889 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0w29-0090000000-4e45bba7f05dc29491b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.0881 C7H11N2O- 2 139.0877 3.25 + 238.0663 C15H9FNO- 3 238.0674 -4.61 + 239.0749 C15H10FNO- 3 239.0752 -1.21 + 246.0798 C16H10N2O- 2 246.0799 -0.21 + 253.091 C16H12FNO- 2 253.0908 0.47 + 254.0983 C16H13FNO- 3 254.0987 -1.63 + 260.0955 C17H12N2O- 2 260.0955 -0.14 + 261.1034 C17H13N2O- 2 261.1033 0.28 + 280.1021 C17H13FN2O- 1 280.1017 1.31 + 281.1091 C17H14FN2O- 2 281.1096 -1.56 + 307.0901 C18H12FN2O2- 1 307.0888 4.09 + 309.1038 C18H14FN2O2- 2 309.1045 -2.33 + 384.1731 C24H22N3O2- 1 384.1718 3.45 + 404.1783 C24H23FN3O2- 1 404.178 0.9 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 139.0881 297151.1 23 + 238.0663 238440.7 19 + 239.0749 894861.4 72 + 246.0798 834308.6 67 + 253.091 12402904 999 + 254.0983 3805097.8 306 + 260.0955 2518878.8 202 + 261.1034 12382399 997 + 280.1021 703408.1 56 + 281.1091 1844424.8 148 + 307.0901 289823.7 23 + 309.1038 462838.6 37 + 384.1731 356318.8 28 + 404.1783 2264446.5 182 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015655.txt b/Eawag/MSBNK-Eawag-EQ10015655.txt new file mode 100644 index 00000000000..01d2e230549 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015655.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10015655 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.000 min +MS$FOCUSED_ION: BASE_PEAK 431.1889 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ik9-0090000000-1b68df796cda164db977 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.088 C7H11N2O- 1 139.0877 2.16 + 217.0777 C15H9N2- 2 217.0771 2.51 + 231.0942 C13H12FN2O- 1 231.0939 1.17 + 233.1083 C16H13N2- 1 233.1084 -0.6 + 238.0672 C15H9FNO- 3 238.0674 -0.83 + 239.0749 C15H10FNO- 3 239.0752 -1.08 + 245.0723 C16H9N2O- 2 245.072 1.02 + 246.0798 C16H10N2O- 2 246.0799 -0.34 + 253.0909 C16H12FNO- 2 253.0908 0.23 + 260.0955 C17H12N2O- 2 260.0955 -0.03 + 261.1033 C17H13N2O- 2 261.1033 0.04 + 266.0861 C16H11FN2O- 2 266.0861 0.06 + 276.0711 C17H9FN2O- 1 276.0704 2.49 + 279.0943 C17H12FN2O- 1 279.0939 1.24 + 280.1023 C17H13FN2O- 1 280.1017 2.18 + 281.1096 C17H14FN2O- 2 281.1096 0.18 + 293.0734 C17H10FN2O2- 2 293.0732 0.66 + 307.09 C18H12FN2O2- 1 307.0888 3.89 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 139.088 148992.5 24 + 217.0777 392758.3 65 + 231.0942 152826.1 25 + 233.1083 1230959.4 205 + 238.0672 1220052.5 203 + 239.0749 992517.9 165 + 245.0723 1051964.2 175 + 246.0798 2823508.2 470 + 253.0909 4705342.5 784 + 260.0955 3250525.5 542 + 261.1033 5991090.5 999 + 266.0861 503403.1 83 + 276.0711 263680.8 43 + 279.0943 372463.3 62 + 280.1023 289084.8 48 + 281.1096 1381534.2 230 + 293.0734 134665.4 22 + 307.09 307539.6 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015656.txt b/Eawag/MSBNK-Eawag-EQ10015656.txt new file mode 100644 index 00000000000..423973b29af --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015656.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10015656 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.000 min +MS$FOCUSED_ION: BASE_PEAK 431.1889 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ot-0090000000-a8c652c515fed73a1e6b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 217.0772 C15H9N2- 2 217.0771 0.54 + 233.1086 C16H13N2- 2 233.1084 0.77 + 238.0676 C15H9FNO- 1 238.0674 0.9 + 239.0753 C15H10FNO- 1 239.0752 0.39 + 245.072 C16H9N2O- 2 245.072 -0.22 + 246.0797 C16H10N2O- 1 246.0799 -0.52 + 253.0915 C16H12FNO- 1 253.0908 2.7 + 260.0954 C17H12N2O- 2 260.0955 -0.49 + 261.1033 C17H13N2O- 2 261.1033 -0.31 + 266.0862 C16H11FN2O- 2 266.0861 0.41 + 276.0705 C17H9FN2O- 2 276.0704 0.39 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 217.0772 1471405.1 650 + 233.1086 1452194.4 642 + 238.0676 1859181.4 822 + 239.0753 328607.3 145 + 245.072 2187690 967 + 246.0797 2259339.8 999 + 253.0915 1112493.2 491 + 260.0954 1528161.9 675 + 261.1033 1240735 548 + 266.0862 613437.8 271 + 276.0705 263165.4 116 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015657.txt b/Eawag/MSBNK-Eawag-EQ10015657.txt new file mode 100644 index 00000000000..c19b8b28677 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015657.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10015657 +RECORD_TITLE: BI-9740; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100156 +CH$NAME: BI-9740 +CH$NAME: (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H25FN4O2 +CH$EXACT_MASS: 432.19615426 +CH$SMILES: CN1C(=O)CC2=CC=C(C=C12)C1=CC=C(C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)C(F)=C1 +CH$IUPAC: InChI=1S/C25H25FN4O2/c1-30-22-11-15(3-5-17(22)12-23(30)31)14-2-4-16(21(26)10-14)8-20(13-27)29-25(32)24-18-6-7-19(9-18)28-24/h2-5,10-11,18-20,24,28H,6-9,12H2,1H3,(H,29,32)/t18-,19+,20-,24-/m0/s1 +CH$LINK: PUBCHEM CID:90414333 +CH$LINK: INCHIKEY MNEOBAAFLAQMKF-VKDGWMQASA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-461 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.000 min +MS$FOCUSED_ION: BASE_PEAK 431.1889 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.1889 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0090000000-5c57a9c01c48cf2b5142 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 217.0772 C15H9N2- 1 217.0771 0.19 + 231.0935 C13H12FN2O- 2 231.0939 -2 + 233.1087 C16H13N2- 2 233.1084 1.23 + 238.0667 C15H9FNO- 3 238.0674 -2.88 + 245.0724 C16H9N2O- 2 245.072 1.64 + 246.0801 C16H10N2O- 2 246.0799 0.96 + 263.0636 C16H8FN2O- 1 263.0626 3.57 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 217.0772 2343314.2 999 + 231.0935 287639.2 122 + 233.1087 166053.7 70 + 238.0667 521388.2 222 + 245.0724 1089465.1 464 + 246.0801 170707.4 72 + 263.0636 190092 81 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015701.txt b/Eawag/MSBNK-Eawag-EQ10015701.txt new file mode 100644 index 00000000000..cc9d7a68665 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015701.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-Eawag-EQ10015701 +RECORD_TITLE: BI-5832; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100157 +CH$NAME: BI-5832 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H44N4O4S +CH$EXACT_MASS: 520.308326888 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCC(=O)N[C@H]1CC[C@H](CC1)N1CCC2CN(C)CC2C1 +CH$IUPAC: InChI=1S/C27H44N4O4S/c1-19-14-25(35-5)15-20(2)27(19)36(33,34)30(4)12-11-26(32)28-23-6-8-24(9-7-23)31-13-10-21-16-29(3)17-22(21)18-31/h14-15,21-24H,6-13,16-18H2,1-5H3,(H,28,32)/t21?,22?,23-,24+ +CH$LINK: INCHIKEY GHZWQLLEBVOHED-ULBZPVTCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.947 min +MS$FOCUSED_ION: BASE_PEAK 261.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.3156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000090000-358a6f4706753311b70d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 521.3156 C27H45N4O4S+ 1 521.3156 -0.07 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 521.3156 627060672 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015702.txt b/Eawag/MSBNK-Eawag-EQ10015702.txt new file mode 100644 index 00000000000..b254da60923 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015702.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10015702 +RECORD_TITLE: BI-5832; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100157 +CH$NAME: BI-5832 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H44N4O4S +CH$EXACT_MASS: 520.308326888 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCC(=O)N[C@H]1CC[C@H](CC1)N1CCC2CN(C)CC2C1 +CH$IUPAC: InChI=1S/C27H44N4O4S/c1-19-14-25(35-5)15-20(2)27(19)36(33,34)30(4)12-11-26(32)28-23-6-8-24(9-7-23)31-13-10-21-16-29(3)17-22(21)18-31/h14-15,21-24H,6-13,16-18H2,1-5H3,(H,28,32)/t21?,22?,23-,24+ +CH$LINK: INCHIKEY GHZWQLLEBVOHED-ULBZPVTCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.947 min +MS$FOCUSED_ION: BASE_PEAK 261.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.3156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0000090000-f2b42df912c49143d36e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0702 C6H9+ 1 81.0699 4.4 + 141.1384 C8H17N2+ 2 141.1386 -1.56 + 199.0422 C9H11O3S+ 2 199.0423 -0.84 + 221.2009 C14H25N2+ 3 221.2012 -1.42 + 519.2992 C27H43N4O4S+ 1 519.3 -1.44 + 521.3156 C27H45N4O4S+ 1 521.3156 0.04 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 81.0702 881204.8 1 + 141.1384 4410507.5 9 + 199.0422 1023171.8 2 + 221.2009 3688507 7 + 519.2992 6642800 14 + 521.3156 471831040 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015703.txt b/Eawag/MSBNK-Eawag-EQ10015703.txt new file mode 100644 index 00000000000..1af208ca9f4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015703.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10015703 +RECORD_TITLE: BI-5832; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100157 +CH$NAME: BI-5832 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H44N4O4S +CH$EXACT_MASS: 520.308326888 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCC(=O)N[C@H]1CC[C@H](CC1)N1CCC2CN(C)CC2C1 +CH$IUPAC: InChI=1S/C27H44N4O4S/c1-19-14-25(35-5)15-20(2)27(19)36(33,34)30(4)12-11-26(32)28-23-6-8-24(9-7-23)31-13-10-21-16-29(3)17-22(21)18-31/h14-15,21-24H,6-13,16-18H2,1-5H3,(H,28,32)/t21?,22?,23-,24+ +CH$LINK: INCHIKEY GHZWQLLEBVOHED-ULBZPVTCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.947 min +MS$FOCUSED_ION: BASE_PEAK 261.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.3156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-2920060000-9a8c385e2537241c7897 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 0.47 + 79.0544 C6H7+ 1 79.0542 2.21 + 81.0698 C6H9+ 1 81.0699 -0.49 + 82.0654 C5H8N+ 1 82.0651 3.12 + 85.076 C4H9N2+ 1 85.076 -0.69 + 94.0652 C6H8N+ 1 94.0651 1.16 + 96.0805 C6H10N+ 1 96.0808 -2.41 + 97.0887 C6H11N+ 1 97.0886 1.09 + 98.0964 C6H12N+ 1 98.0964 0.16 + 108.0808 C7H10N+ 1 108.0808 0.49 + 110.0963 C7H12N+ 1 110.0964 -1.15 + 112.1122 C7H14N+ 1 112.1121 0.8 + 122.0963 C8H12N+ 2 122.0964 -1.34 + 123.0221 C2H7N2O2S+ 1 123.0223 -1.15 + 124.1123 C8H14N+ 2 124.1121 2.15 + 126.1276 C8H16N+ 2 126.1277 -1.01 + 135.0805 C9H11O+ 1 135.0804 0.58 + 139.1229 C8H15N2+ 2 139.123 -0.51 + 140.1071 C8H14NO+ 2 140.107 0.63 + 141.1385 C8H17N2+ 2 141.1386 -0.81 + 151.0754 C9H11O2+ 2 151.0754 -0.04 + 153.0913 C9H13O2+ 1 153.091 2.18 + 163.0871 C9H11N2O+ 2 163.0866 2.91 + 176.1428 C12H18N+ 2 176.1434 -3.33 + 178.1589 C12H20N+ 3 178.159 -0.61 + 179.1548 C11H19N2+ 2 179.1543 3 + 183.1495 C10H19N2O+ 2 183.1492 1.45 + 199.0422 C9H11O3S+ 2 199.0423 -0.54 + 203.0851 C8H15N2O2S+ 2 203.0849 0.94 + 221.2013 C14H25N2+ 3 221.2012 0.3 + 222.2046 C9H26N4O2+ 1 222.205 -1.77 + 245.0956 C10H17N2O3S+ 3 245.0954 0.86 + 519.3004 C27H43N4O4S+ 1 519.3 0.79 + 521.3155 C27H45N4O4S+ 1 521.3156 -0.19 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 58.0652 1889885.4 15 + 79.0544 993259.3 8 + 81.0698 28859470 234 + 82.0654 1501707.5 12 + 85.076 3018849 24 + 94.0652 2273353.8 18 + 96.0805 5397338 43 + 97.0887 9587286 77 + 98.0964 3005952.8 24 + 108.0808 4897432 39 + 110.0963 9266472 75 + 112.1122 5580461.5 45 + 122.0963 7750412.5 63 + 123.0221 5947104.5 48 + 124.1123 3370679 27 + 126.1276 6219135 50 + 135.0805 14944290 121 + 139.1229 18375696 149 + 140.1071 1598628.4 12 + 141.1385 54611996 444 + 151.0754 4776936.5 38 + 153.0913 6227877.5 50 + 163.0871 2202540.8 17 + 176.1428 4056380 32 + 178.1589 6089439.5 49 + 179.1548 2020002.1 16 + 183.1495 1154208.9 9 + 199.0422 23870940 194 + 203.0851 6379358.5 51 + 221.2013 37354420 303 + 222.2046 1250566.9 10 + 245.0956 12299510 100 + 519.3004 17418428 141 + 521.3155 122854888 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015704.txt b/Eawag/MSBNK-Eawag-EQ10015704.txt new file mode 100644 index 00000000000..863c27ad81e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015704.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-Eawag-EQ10015704 +RECORD_TITLE: BI-5832; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100157 +CH$NAME: BI-5832 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H44N4O4S +CH$EXACT_MASS: 520.308326888 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCC(=O)N[C@H]1CC[C@H](CC1)N1CCC2CN(C)CC2C1 +CH$IUPAC: InChI=1S/C27H44N4O4S/c1-19-14-25(35-5)15-20(2)27(19)36(33,34)30(4)12-11-26(32)28-23-6-8-24(9-7-23)31-13-10-21-16-29(3)17-22(21)18-31/h14-15,21-24H,6-13,16-18H2,1-5H3,(H,28,32)/t21?,22?,23-,24+ +CH$LINK: INCHIKEY GHZWQLLEBVOHED-ULBZPVTCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.947 min +MS$FOCUSED_ION: BASE_PEAK 261.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.3156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-3900000000-e5b86eb630cb2803a0ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.08 + 58.0651 C3H8N+ 1 58.0651 -0.06 + 60.0443 C2H6NO+ 1 60.0444 -1.37 + 67.0545 C5H7+ 1 67.0542 3.73 + 70.0652 C4H8N+ 1 70.0651 0.95 + 72.0446 C3H6NO+ 1 72.0444 3.59 + 79.0542 C6H7+ 1 79.0542 -0.4 + 80.0494 C5H6N+ 1 80.0495 -0.89 + 81.0698 C6H9+ 1 81.0699 -0.4 + 82.0652 C5H8N+ 1 82.0651 0.89 + 84.0806 C5H10N+ 1 84.0808 -1.77 + 85.0761 C4H9N2+ 1 85.076 0.66 + 91.0545 C7H7+ 1 91.0542 3.52 + 94.0651 C6H8N+ 1 94.0651 -0.06 + 95.0734 C6H9N+ 2 95.073 4.85 + 96.0808 C6H10N+ 1 96.0808 -0.03 + 97.0887 C6H11N+ 1 97.0886 1.17 + 98.0966 C6H12N+ 1 98.0964 1.72 + 103.054 C8H7+ 2 103.0542 -2.55 + 105.0701 C8H9+ 1 105.0699 1.82 + 108.0807 C7H10N+ 1 108.0808 -0.78 + 110.0964 C7H12N+ 1 110.0964 0.03 + 112.1119 C7H14N+ 1 112.1121 -1.24 + 122.0964 C8H12N+ 2 122.0964 -0.47 + 123.0222 C2H7N2O2S+ 1 123.0223 -0.28 + 124.1119 C8H14N+ 2 124.1121 -1.11 + 126.1277 C8H16N+ 2 126.1277 -0.28 + 135.0804 C9H11O+ 2 135.0804 -0.32 + 139.1229 C8H15N2+ 2 139.123 -0.4 + 140.107 C8H14NO+ 2 140.107 -0.24 + 141.1386 C8H17N2+ 3 141.1386 -0.05 + 151.0753 C9H11O2+ 2 151.0754 -0.24 + 153.0911 C9H13O2+ 2 153.091 0.49 + 163.0859 C9H11N2O+ 2 163.0866 -4.02 + 176.1437 C12H18N+ 2 176.1434 1.86 + 178.159 C12H20N+ 3 178.159 -0.36 + 179.1541 C11H19N2+ 3 179.1543 -0.92 + 183.1493 C10H19N2O+ 3 183.1492 0.87 + 199.0423 C9H11O3S+ 2 199.0423 -0.15 + 203.0851 C8H15N2O2S+ 2 203.0849 1.17 + 221.2012 C14H25N2+ 3 221.2012 -0.32 + 235.1811 C14H23N2O+ 2 235.1805 2.76 + 245.0956 C10H17N2O3S+ 3 245.0954 0.48 + 278.2233 C16H28N3O+ 3 278.2227 2.37 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 56.0494 1037257.9 15 + 58.0651 6709170.5 100 + 60.0443 749447.1 11 + 67.0545 1150770.2 17 + 70.0652 883379.4 13 + 72.0446 952863.8 14 + 79.0542 8097297.5 121 + 80.0494 767599.7 11 + 81.0698 43312828 650 + 82.0652 7343875.5 110 + 84.0806 901043.3 13 + 85.0761 2936665.5 44 + 91.0545 1599527.8 24 + 94.0651 6319973 94 + 95.0734 1184574.8 17 + 96.0808 23157054 347 + 97.0887 9605653 144 + 98.0966 7215560.5 108 + 103.054 3097601.2 46 + 105.0701 5263731 79 + 108.0807 15640627 234 + 110.0964 20126882 302 + 112.1119 8666748 130 + 122.0964 5406537.5 81 + 123.0222 11395703 171 + 124.1119 5419143 81 + 126.1277 8574843 128 + 135.0804 66526368 999 + 139.1229 31290412 469 + 140.107 4773906 71 + 141.1386 34393756 516 + 151.0753 14275747 214 + 153.0911 16095581 241 + 163.0859 3449898.2 51 + 176.1437 6829019.5 102 + 178.159 7675947 115 + 179.1541 1916120.1 28 + 183.1493 1198008.2 17 + 199.0423 21018782 315 + 203.0851 3421148.8 51 + 221.2012 12732701 191 + 235.1811 4812103.5 72 + 245.0956 2311015.5 34 + 278.2233 924866 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015705.txt b/Eawag/MSBNK-Eawag-EQ10015705.txt new file mode 100644 index 00000000000..bfded0874ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015705.txt @@ -0,0 +1,136 @@ +ACCESSION: MSBNK-Eawag-EQ10015705 +RECORD_TITLE: BI-5832; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100157 +CH$NAME: BI-5832 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H44N4O4S +CH$EXACT_MASS: 520.308326888 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCC(=O)N[C@H]1CC[C@H](CC1)N1CCC2CN(C)CC2C1 +CH$IUPAC: InChI=1S/C27H44N4O4S/c1-19-14-25(35-5)15-20(2)27(19)36(33,34)30(4)12-11-26(32)28-23-6-8-24(9-7-23)31-13-10-21-16-29(3)17-22(21)18-31/h14-15,21-24H,6-13,16-18H2,1-5H3,(H,28,32)/t21?,22?,23-,24+ +CH$LINK: INCHIKEY GHZWQLLEBVOHED-ULBZPVTCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.947 min +MS$FOCUSED_ION: BASE_PEAK 261.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.3156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-5900000000-63921e499351aab48585 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.08 + 58.0651 C3H8N+ 1 58.0651 0.07 + 60.0443 C2H6NO+ 1 60.0444 -0.93 + 65.0386 C5H5+ 1 65.0386 0.67 + 67.0542 C5H7+ 1 67.0542 -1.05 + 68.0495 C4H6N+ 1 68.0495 0.41 + 69.0699 C5H9+ 1 69.0699 0.54 + 70.0651 C4H8N+ 1 70.0651 0.08 + 72.0444 C3H6NO+ 1 72.0444 0.73 + 77.0386 C6H5+ 1 77.0386 -0.01 + 79.0542 C6H7+ 1 79.0542 -0.11 + 80.0495 C5H6N+ 1 80.0495 -0.03 + 81.0572 C5H7N+ 1 81.0573 -1.49 + 81.0699 C6H9+ 1 81.0699 -0.02 + 82.0651 C5H8N+ 1 82.0651 -0.6 + 84.0806 C5H10N+ 1 84.0808 -2.32 + 85.0759 C4H9N2+ 1 85.076 -1.32 + 91.0544 C7H7+ 1 91.0542 1.51 + 92.0622 C7H8+ 1 92.0621 1.77 + 94.0652 C6H8N+ 1 94.0651 0.67 + 95.049 C6H7O+ 1 95.0491 -1.83 + 95.073 C6H9N+ 1 95.073 0.28 + 96.0807 C6H10N+ 1 96.0808 -0.43 + 97.0889 C6H11N+ 2 97.0886 3.29 + 98.0966 C6H12N+ 1 98.0964 1.72 + 103.0543 C8H7+ 1 103.0542 0.27 + 105.0699 C8H9+ 1 105.0699 0.51 + 108.0808 C7H10N+ 1 108.0808 0 + 110.0964 C7H12N+ 1 110.0964 -0.04 + 112.112 C7H14N+ 1 112.1121 -0.63 + 120.057 C8H8O+ 1 120.057 0.05 + 122.0964 C8H12N+ 2 122.0964 -0.4 + 123.0222 C2H7N2O2S+ 1 123.0223 -0.84 + 123.0806 C8H11O+ 1 123.0804 1.27 + 124.112 C8H14N+ 2 124.1121 -0.5 + 126.128 C8H16N+ 2 126.1277 1.89 + 135.0804 C9H11O+ 2 135.0804 -0.21 + 136.0843 C4H12N2O3+ 1 136.0842 0.21 + 136.1118 C9H14N+ 2 136.1121 -1.92 + 139.123 C8H15N2+ 3 139.123 0.04 + 140.1067 C8H14NO+ 2 140.107 -2.2 + 141.1386 C8H17N2+ 3 141.1386 0.06 + 151.0753 C9H11O2+ 2 151.0754 -0.14 + 153.0909 C9H13O2+ 2 153.091 -0.51 + 163.0871 C9H11N2O+ 2 163.0866 3.19 + 176.1437 C12H18N+ 2 176.1434 1.95 + 199.042 C9H11O3S+ 2 199.0423 -1.69 + 221.2012 C14H25N2+ 3 221.2012 -0.25 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 56.0495 1712970.4 19 + 58.0651 8651951 99 + 60.0443 2672236.5 30 + 65.0386 984372.9 11 + 67.0542 1777800.2 20 + 68.0495 2367657 27 + 69.0699 1590510.1 18 + 70.0651 1437490.5 16 + 72.0444 1003894 11 + 77.0386 2279151.5 26 + 79.0542 21177672 242 + 80.0495 1565127.1 17 + 81.0572 2084903.6 23 + 81.0699 40504364 463 + 82.0651 13336876 152 + 84.0806 1579361.1 18 + 85.0759 1448813.1 16 + 91.0544 5759239.5 65 + 92.0622 990764.1 11 + 94.0652 9215807 105 + 95.049 1853108.8 21 + 95.073 2257017 25 + 96.0807 32151756 367 + 97.0889 6611463 75 + 98.0966 6775896 77 + 103.0543 13007562 148 + 105.0699 18310868 209 + 108.0808 20522060 234 + 110.0964 19155574 219 + 112.112 6427374.5 73 + 120.057 3215752.5 36 + 122.0964 3144049.2 35 + 123.0222 6161018 70 + 123.0806 1729405.9 19 + 124.112 4125316.5 47 + 126.128 3427751.8 39 + 135.0804 87289200 999 + 136.0843 2042436.6 23 + 136.1118 2397079.8 27 + 139.123 18857738 215 + 140.1067 3288076.5 37 + 141.1386 14321112 163 + 151.0753 13795405 157 + 153.0909 9946820 113 + 163.0871 1543029.8 17 + 176.1437 2603558.5 29 + 199.042 3477192.5 39 + 221.2012 3900125.2 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015706.txt b/Eawag/MSBNK-Eawag-EQ10015706.txt new file mode 100644 index 00000000000..e7d9c6c81a8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015706.txt @@ -0,0 +1,136 @@ +ACCESSION: MSBNK-Eawag-EQ10015706 +RECORD_TITLE: BI-5832; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100157 +CH$NAME: BI-5832 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H44N4O4S +CH$EXACT_MASS: 520.308326888 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCC(=O)N[C@H]1CC[C@H](CC1)N1CCC2CN(C)CC2C1 +CH$IUPAC: InChI=1S/C27H44N4O4S/c1-19-14-25(35-5)15-20(2)27(19)36(33,34)30(4)12-11-26(32)28-23-6-8-24(9-7-23)31-13-10-21-16-29(3)17-22(21)18-31/h14-15,21-24H,6-13,16-18H2,1-5H3,(H,28,32)/t21?,22?,23-,24+ +CH$LINK: INCHIKEY GHZWQLLEBVOHED-ULBZPVTCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.947 min +MS$FOCUSED_ION: BASE_PEAK 261.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.3156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-055s-9800000000-f1fcbb63c610b9f45bb2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 2.19 + 58.0651 C3H8N+ 1 58.0651 -0.39 + 60.0444 C2H6NO+ 1 60.0444 -0.35 + 65.0387 C5H5+ 1 65.0386 1.49 + 67.0542 C5H7+ 1 67.0542 -0.02 + 68.0496 C4H6N+ 1 68.0495 1.76 + 69.0699 C5H9+ 1 69.0699 -0.13 + 70.0651 C4H8N+ 1 70.0651 -0.57 + 72.0441 C3H6NO+ 1 72.0444 -3.82 + 77.0386 C6H5+ 1 77.0386 -0.21 + 79.0542 C6H7+ 1 79.0542 -0.3 + 80.0495 C5H6N+ 1 80.0495 -0.32 + 81.0574 C5H7N+ 1 81.0573 0.95 + 81.0698 C6H9+ 1 81.0699 -0.4 + 82.0651 C5H8N+ 1 82.0651 -0.23 + 84.0448 C4H6NO+ 1 84.0444 4.68 + 84.0808 C5H10N+ 1 84.0808 0.5 + 85.0758 C4H9N2+ 1 85.076 -2.75 + 91.0542 C7H7+ 1 91.0542 -0.58 + 92.0623 C7H8+ 1 92.0621 2.77 + 93.0574 C6H7N+ 1 93.0573 0.74 + 94.0652 C6H8N+ 1 94.0651 0.26 + 95.0491 C6H7O+ 1 95.0491 -0.31 + 95.0729 C6H9N+ 1 95.073 -0.93 + 96.0807 C6H10N+ 1 96.0808 -0.43 + 97.0886 C6H11N+ 1 97.0886 -0.01 + 98.0965 C6H12N+ 1 98.0964 0.39 + 103.0542 C8H7+ 1 103.0542 -0.32 + 105.0699 C8H9+ 1 105.0699 0.22 + 108.0808 C7H10N+ 1 108.0808 0.07 + 110.0964 C7H12N+ 1 110.0964 -0.18 + 112.1125 C7H14N+ 2 112.1121 3.53 + 120.0571 C8H8O+ 1 120.057 0.75 + 122.0965 C8H12N+ 2 122.0964 0.91 + 123.0221 C2H7N2O2S+ 1 123.0223 -1.64 + 123.0805 C8H11O+ 1 123.0804 0.34 + 124.1119 C8H14N+ 2 124.1121 -1.42 + 126.1274 C8H16N+ 2 126.1277 -2.4 + 135.0804 C9H11O+ 2 135.0804 0.02 + 136.0845 C4H12N2O3+ 1 136.0842 1.56 + 136.1121 C9H14N+ 2 136.1121 0.32 + 139.123 C8H15N2+ 3 139.123 0.04 + 140.1068 C8H14NO+ 2 140.107 -1.22 + 141.1388 C8H17N2+ 2 141.1386 1.03 + 151.0754 C9H11O2+ 2 151.0754 0.26 + 153.0909 C9H13O2+ 2 153.091 -0.91 + 176.1432 C12H18N+ 3 176.1434 -0.73 + 178.1588 C12H20N+ 3 178.159 -1.04 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 56.0496 2281686 41 + 58.0651 7701935.5 140 + 60.0444 3188333 58 + 65.0387 1675123.4 30 + 67.0542 2363922 43 + 68.0496 2404168.8 43 + 69.0699 1835004.2 33 + 70.0651 1897983.2 34 + 72.0441 833643.1 15 + 77.0386 6599132 120 + 79.0542 36340676 664 + 80.0495 2061971 37 + 81.0574 3383908 61 + 81.0698 31341730 573 + 82.0651 13845623 253 + 84.0448 839005.4 15 + 84.0808 1986884.8 36 + 85.0758 826082.5 15 + 91.0542 15789805 288 + 92.0623 3664452.5 67 + 93.0574 2611799.8 47 + 94.0652 7721262 141 + 95.0491 5059895.5 92 + 95.0729 2421392.8 44 + 96.0807 29054166 531 + 97.0886 2762443.5 50 + 98.0965 5093767.5 93 + 103.0542 20356600 372 + 105.0699 25056524 458 + 108.0808 18036002 329 + 110.0964 14245136 260 + 112.1125 2996128.2 54 + 120.0571 4594448.5 84 + 122.0965 3353885.5 61 + 123.0221 3627163.8 66 + 123.0805 1821929.1 33 + 124.1119 3292075.5 60 + 126.1274 1262603.4 23 + 135.0804 54623704 999 + 136.0845 1967784.6 35 + 136.1121 1515440.5 27 + 139.123 8300256.5 151 + 140.1068 1031092.4 18 + 141.1388 4517485.5 82 + 151.0754 7735545.5 141 + 153.0909 2150245 39 + 176.1432 1626784.1 29 + 178.1588 1077742.9 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015707.txt b/Eawag/MSBNK-Eawag-EQ10015707.txt new file mode 100644 index 00000000000..93353aab256 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015707.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ10015707 +RECORD_TITLE: BI-5832; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100157 +CH$NAME: BI-5832 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H44N4O4S +CH$EXACT_MASS: 520.308326888 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCC(=O)N[C@H]1CC[C@H](CC1)N1CCC2CN(C)CC2C1 +CH$IUPAC: InChI=1S/C27H44N4O4S/c1-19-14-25(35-5)15-20(2)27(19)36(33,34)30(4)12-11-26(32)28-23-6-8-24(9-7-23)31-13-10-21-16-29(3)17-22(21)18-31/h14-15,21-24H,6-13,16-18H2,1-5H3,(H,28,32)/t21?,22?,23-,24+ +CH$LINK: INCHIKEY GHZWQLLEBVOHED-ULBZPVTCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.947 min +MS$FOCUSED_ION: BASE_PEAK 261.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.3156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-005c-9200000000-ddd0b5a3c0047f1a96e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 2.12 + 58.0651 C3H8N+ 1 58.0651 -0.12 + 60.0445 C2H6NO+ 1 60.0444 2.12 + 65.0386 C5H5+ 1 65.0386 0.09 + 66.0464 C5H6+ 1 66.0464 -0.31 + 67.0417 C4H5N+ 1 67.0417 0.7 + 67.0543 C5H7+ 1 67.0542 1.12 + 68.0495 C4H6N+ 1 68.0495 1.09 + 69.0698 C5H9+ 1 69.0699 -0.46 + 70.0651 C4H8N+ 1 70.0651 -0.03 + 77.0386 C6H5+ 1 77.0386 -0.21 + 79.0542 C6H7+ 1 79.0542 0.18 + 80.0494 C5H6N+ 1 80.0495 -0.98 + 81.0573 C5H7N+ 1 81.0573 0.11 + 81.0699 C6H9+ 1 81.0699 0.07 + 82.0652 C5H8N+ 1 82.0651 0.33 + 91.0542 C7H7+ 1 91.0542 0.09 + 92.0624 C7H8+ 1 92.0621 3.43 + 93.0576 C6H7N+ 2 93.0573 2.79 + 94.0651 C6H8N+ 1 94.0651 0.02 + 95.0493 C6H7O+ 1 95.0491 1.22 + 95.0731 C6H9N+ 1 95.073 1.4 + 96.0808 C6H10N+ 1 96.0808 0.13 + 98.0966 C6H12N+ 1 98.0964 1.56 + 103.0542 C8H7+ 1 103.0542 0.12 + 105.0447 C6H5N2+ 1 105.0447 -0.31 + 105.0699 C8H9+ 1 105.0699 0.29 + 107.073 C7H9N+ 1 107.073 0.42 + 108.0566 C7H8O+ 1 108.057 -3.83 + 108.0808 C7H10N+ 1 108.0808 -0.21 + 110.0965 C7H12N+ 1 110.0964 0.72 + 112.1122 C7H14N+ 1 112.1121 1.14 + 119.0492 C8H7O+ 1 119.0491 0.87 + 120.0571 C8H8O+ 1 120.057 0.82 + 123.0807 C8H11O+ 1 123.0804 2.08 + 135.0803 C9H11O+ 2 135.0804 -1.34 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 56.0496 2866145 71 + 58.0651 5572754.5 139 + 60.0445 2057065.4 51 + 65.0386 6026235.5 151 + 66.0464 1056772.1 26 + 67.0417 1477437.8 37 + 67.0543 5227321.5 130 + 68.0495 4747626 118 + 69.0698 996083.2 24 + 70.0651 1381118.9 34 + 77.0386 20169616 505 + 79.0542 39864600 999 + 80.0494 4014473 100 + 81.0573 5457274 136 + 81.0699 18165294 455 + 82.0652 15083080 377 + 91.0542 39568392 991 + 92.0624 7956675.5 199 + 93.0576 4354984 109 + 94.0651 7729785.5 193 + 95.0493 13065770 327 + 95.0731 1853499.1 46 + 96.0808 16538887 414 + 98.0966 2272318.2 56 + 103.0542 20930202 524 + 105.0447 5009939 125 + 105.0699 9351829 234 + 107.073 825582.9 20 + 108.0566 905795.8 22 + 108.0808 8794137 220 + 110.0965 5016405 125 + 112.1122 1806740.5 45 + 119.0492 1742299.9 43 + 120.0571 3376186.5 84 + 123.0807 1858033.1 46 + 135.0803 7264773.5 182 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015708.txt b/Eawag/MSBNK-Eawag-EQ10015708.txt new file mode 100644 index 00000000000..80a835e973a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015708.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Eawag-EQ10015708 +RECORD_TITLE: BI-5832; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100157 +CH$NAME: BI-5832 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H44N4O4S +CH$EXACT_MASS: 520.308326888 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCC(=O)N[C@H]1CC[C@H](CC1)N1CCC2CN(C)CC2C1 +CH$IUPAC: InChI=1S/C27H44N4O4S/c1-19-14-25(35-5)15-20(2)27(19)36(33,34)30(4)12-11-26(32)28-23-6-8-24(9-7-23)31-13-10-21-16-29(3)17-22(21)18-31/h14-15,21-24H,6-13,16-18H2,1-5H3,(H,28,32)/t21?,22?,23-,24+ +CH$LINK: INCHIKEY GHZWQLLEBVOHED-ULBZPVTCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.947 min +MS$FOCUSED_ION: BASE_PEAK 261.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.3156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002f-9100000000-e1e7c1b37a2bb0f8fef2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 2.12 + 58.0651 C3H8N+ 1 58.0651 0.01 + 60.0445 C2H6NO+ 1 60.0444 1.23 + 65.0386 C5H5+ 1 65.0386 0.09 + 66.0465 C5H6+ 1 66.0464 0.96 + 67.0416 C4H5N+ 1 67.0417 -0.21 + 67.0542 C5H7+ 1 67.0542 -0.59 + 68.0495 C4H6N+ 1 68.0495 0.53 + 70.0654 C4H8N+ 1 70.0651 3.68 + 77.0385 C6H5+ 1 77.0386 -0.41 + 78.0467 C6H6+ 1 78.0464 4.44 + 79.0542 C6H7+ 1 79.0542 -0.4 + 80.0495 C5H6N+ 1 80.0495 0.64 + 81.0573 C5H7N+ 1 81.0573 -0.08 + 81.0697 C6H9+ 1 81.0699 -1.9 + 82.0652 C5H8N+ 1 82.0651 0.89 + 91.0542 C7H7+ 1 91.0542 -0.41 + 93.0573 C6H7N+ 1 93.0573 -0.16 + 94.0651 C6H8N+ 1 94.0651 0.1 + 95.0491 C6H7O+ 1 95.0491 -0.39 + 96.0807 C6H10N+ 1 96.0808 -0.58 + 102.0467 C8H6+ 1 102.0464 2.64 + 103.0542 C8H7+ 1 103.0542 -0.18 + 105.0447 C6H5N2+ 1 105.0447 -0.02 + 105.0697 C8H9+ 2 105.0699 -1.67 + 106.0651 C7H8N+ 1 106.0651 0.04 + 107.0731 C7H9N+ 2 107.073 1.63 + 108.0571 C7H8O+ 1 108.057 0.97 + 108.0803 C7H10N+ 1 108.0808 -4.31 + 110.0964 C7H12N+ 1 110.0964 0.1 + 119.0492 C8H7O+ 1 119.0491 0.75 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 56.0496 2285240.2 32 + 58.0651 3972288.5 56 + 60.0445 902889.6 12 + 65.0386 11814729 168 + 66.0465 1587878.6 22 + 67.0416 3363895 47 + 67.0542 4526315.5 64 + 68.0495 4325383.5 61 + 70.0654 1420246.4 20 + 77.0385 25079500 357 + 78.0467 1435923.2 20 + 79.0542 26248910 373 + 80.0495 7754543.5 110 + 81.0573 5205610.5 74 + 81.0697 7120264.5 101 + 82.0652 10393641 147 + 91.0542 70157992 999 + 93.0573 4811795.5 68 + 94.0651 6863580 97 + 95.0491 17436332 248 + 96.0807 8047900.5 114 + 102.0467 961943.6 13 + 103.0542 7822016 111 + 105.0447 6289496 89 + 105.0697 1708033.4 24 + 106.0651 1282983 18 + 107.0731 963718.1 13 + 108.0571 1396799.4 19 + 108.0803 4181875 59 + 110.0964 1516737.8 21 + 119.0492 1566575.2 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015709.txt b/Eawag/MSBNK-Eawag-EQ10015709.txt new file mode 100644 index 00000000000..7e3441e6ea8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015709.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10015709 +RECORD_TITLE: BI-5832; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100157 +CH$NAME: BI-5832 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H44N4O4S +CH$EXACT_MASS: 520.308326888 +CH$SMILES: COC1=CC(C)=C(C(C)=C1)S(=O)(=O)N(C)CCC(=O)N[C@H]1CC[C@H](CC1)N1CCC2CN(C)CC2C1 +CH$IUPAC: InChI=1S/C27H44N4O4S/c1-19-14-25(35-5)15-20(2)27(19)36(33,34)30(4)12-11-26(32)28-23-6-8-24(9-7-23)31-13-10-21-16-29(3)17-22(21)18-31/h14-15,21-24H,6-13,16-18H2,1-5H3,(H,28,32)/t21?,22?,23-,24+ +CH$LINK: INCHIKEY GHZWQLLEBVOHED-ULBZPVTCSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.947 min +MS$FOCUSED_ION: BASE_PEAK 261.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.3156 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9000000000-500e685788b5f3e3afe6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 1.16 + 58.0651 C3H8N+ 1 58.0651 -0.06 + 65.0386 C5H5+ 1 65.0386 -0.03 + 66.0464 C5H6+ 1 66.0464 -0.2 + 67.0417 C4H5N+ 1 67.0417 0.02 + 67.0542 C5H7+ 1 67.0542 -0.7 + 68.0495 C4H6N+ 1 68.0495 0.41 + 77.0386 C6H5+ 1 77.0386 -0.21 + 78.0466 C6H6+ 1 78.0464 2.09 + 79.0542 C6H7+ 1 79.0542 -0.3 + 80.0494 C5H6N+ 1 80.0495 -0.6 + 81.0574 C5H7N+ 1 81.0573 1.33 + 81.0699 C6H9+ 1 81.0699 0.35 + 82.0652 C5H8N+ 1 82.0651 1.08 + 91.0542 C7H7+ 1 91.0542 -0.08 + 93.0572 C6H7N+ 1 93.0573 -0.9 + 94.0652 C6H8N+ 1 94.0651 1.16 + 95.0492 C6H7O+ 1 95.0491 0.1 + 96.0808 C6H10N+ 1 96.0808 -0.19 + 103.0541 C8H7+ 1 103.0542 -0.77 + 105.0448 C6H5N2+ 1 105.0447 0.27 + 106.0655 C7H8N+ 2 106.0651 3.79 + 108.0807 C7H10N+ 1 108.0808 -0.49 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 56.0495 1708846.2 22 + 58.0651 2653701.2 34 + 65.0386 25864150 333 + 66.0464 2409498.8 31 + 67.0417 6568140.5 84 + 67.0542 3336434.8 43 + 68.0495 3864958.2 49 + 77.0386 20940876 270 + 78.0466 1889797.4 24 + 79.0542 15677421 202 + 80.0494 8450784 109 + 81.0574 3268459 42 + 81.0699 2069038.4 26 + 82.0652 6645336.5 85 + 91.0542 77402096 999 + 93.0572 2944380.2 38 + 94.0652 5714503.5 73 + 95.0492 18358322 236 + 96.0808 1303366.4 16 + 103.0541 3106483.8 40 + 105.0448 6452859 83 + 106.0655 936465.1 12 + 108.0807 1282468.5 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015801.txt b/Eawag/MSBNK-Eawag-EQ10015801.txt new file mode 100644 index 00000000000..55fbaa97fda --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015801.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10015801 +RECORD_TITLE: D_X_0373; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100158 +CH$NAME: D_X_0373 +CH$NAME: 2-(dimethylamino)-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20N4O +CH$EXACT_MASS: 236.16371126 +CH$SMILES: CCCN1CCC2=C(C1)C(O)=NC(=N2)N(C)C +CH$IUPAC: InChI=1S/C12H20N4O/c1-4-6-16-7-5-10-9(8-16)11(17)14-12(13-10)15(2)3/h4-8H2,1-3H3,(H,13,14,17) +CH$LINK: PUBCHEM CID:151202792 +CH$LINK: INCHIKEY NIQSGFPHZWQUIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.283 min +MS$FOCUSED_ION: BASE_PEAK 237.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0190000000-f04d5ef0ecb76fb348e0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.0974 C8H12N3O+ 1 166.0975 -0.57 + 237.1709 C12H21N4O+ 1 237.171 -0.24 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 166.0974 62019472 182 + 237.1709 340405824 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015802.txt b/Eawag/MSBNK-Eawag-EQ10015802.txt new file mode 100644 index 00000000000..8f2745a163d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015802.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10015802 +RECORD_TITLE: D_X_0373; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100158 +CH$NAME: D_X_0373 +CH$NAME: 2-(dimethylamino)-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20N4O +CH$EXACT_MASS: 236.16371126 +CH$SMILES: CCCN1CCC2=C(C1)C(O)=NC(=N2)N(C)C +CH$IUPAC: InChI=1S/C12H20N4O/c1-4-6-16-7-5-10-9(8-16)11(17)14-12(13-10)15(2)3/h4-8H2,1-3H3,(H,13,14,17) +CH$LINK: PUBCHEM CID:151202792 +CH$LINK: INCHIKEY NIQSGFPHZWQUIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.283 min +MS$FOCUSED_ION: BASE_PEAK 237.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-1930000000-3a695485d29e2474373c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.12 + 72.0807 C4H10N+ 1 72.0808 -0.76 + 166.0974 C8H12N3O+ 1 166.0975 -0.75 + 168.113 C8H14N3O+ 1 168.1131 -0.71 + 180.1131 C9H14N3O+ 1 180.1131 -0.08 + 237.171 C12H21N4O+ 1 237.171 -0.05 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 70.065 1536451.8 6 + 72.0807 44518572 196 + 166.0974 226812768 999 + 168.113 16324673 71 + 180.1131 9580571 42 + 237.171 109538112 482 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015803.txt b/Eawag/MSBNK-Eawag-EQ10015803.txt new file mode 100644 index 00000000000..0788954016a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015803.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10015803 +RECORD_TITLE: D_X_0373; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100158 +CH$NAME: D_X_0373 +CH$NAME: 2-(dimethylamino)-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20N4O +CH$EXACT_MASS: 236.16371126 +CH$SMILES: CCCN1CCC2=C(C1)C(O)=NC(=N2)N(C)C +CH$IUPAC: InChI=1S/C12H20N4O/c1-4-6-16-7-5-10-9(8-16)11(17)14-12(13-10)15(2)3/h4-8H2,1-3H3,(H,13,14,17) +CH$LINK: PUBCHEM CID:151202792 +CH$LINK: INCHIKEY NIQSGFPHZWQUIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.283 min +MS$FOCUSED_ION: BASE_PEAK 237.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-3900000000-924c02603d22826b82e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.22 + 72.0807 C4H10N+ 1 72.0808 -0.65 + 114.0658 C4H8N3O+ 1 114.0662 -3.54 + 166.0974 C8H12N3O+ 1 166.0975 -0.66 + 168.113 C8H14N3O+ 1 168.1131 -0.53 + 180.1132 C9H14N3O+ 1 180.1131 0.26 + 237.1711 C12H21N4O+ 1 237.171 0.66 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 70.065 4175668.5 17 + 72.0807 96211568 398 + 114.0658 1140071.5 4 + 166.0974 241267040 999 + 168.113 20784736 86 + 180.1132 18777540 77 + 237.1711 12105776 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015804.txt b/Eawag/MSBNK-Eawag-EQ10015804.txt new file mode 100644 index 00000000000..da7996abc96 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015804.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10015804 +RECORD_TITLE: D_X_0373; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100158 +CH$NAME: D_X_0373 +CH$NAME: 2-(dimethylamino)-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20N4O +CH$EXACT_MASS: 236.16371126 +CH$SMILES: CCCN1CCC2=C(C1)C(O)=NC(=N2)N(C)C +CH$IUPAC: InChI=1S/C12H20N4O/c1-4-6-16-7-5-10-9(8-16)11(17)14-12(13-10)15(2)3/h4-8H2,1-3H3,(H,13,14,17) +CH$LINK: PUBCHEM CID:151202792 +CH$LINK: INCHIKEY NIQSGFPHZWQUIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.283 min +MS$FOCUSED_ION: BASE_PEAK 237.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01b9-4900000000-00d0c2ee2a158f1c1725 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0495 C4H6N+ 1 68.0495 0.53 + 70.065 C4H8N+ 1 70.0651 -2.31 + 71.0603 C3H7N2+ 1 71.0604 -1.22 + 72.0807 C4H10N+ 1 72.0808 -0.76 + 96.0443 C5H6NO+ 1 96.0444 -0.57 + 98.0599 C5H8NO+ 1 98.06 -1.85 + 114.0664 C4H8N3O+ 1 114.0662 1.68 + 138.1022 C7H12N3+ 1 138.1026 -2.38 + 166.0973 C8H12N3O+ 1 166.0975 -0.85 + 168.1131 C8H14N3O+ 1 168.1131 -0.44 + 180.1131 C9H14N3O+ 1 180.1131 -0.25 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 68.0495 1539612.4 7 + 70.065 5151298 24 + 71.0603 5434392.5 25 + 72.0807 109816680 521 + 96.0443 8786978 41 + 98.0599 994000.8 4 + 114.0664 1761226.8 8 + 138.1022 1976354 9 + 166.0973 210355680 999 + 168.1131 13358745 63 + 180.1131 14023700 66 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015805.txt b/Eawag/MSBNK-Eawag-EQ10015805.txt new file mode 100644 index 00000000000..77721d20b70 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015805.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ10015805 +RECORD_TITLE: D_X_0373; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100158 +CH$NAME: D_X_0373 +CH$NAME: 2-(dimethylamino)-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20N4O +CH$EXACT_MASS: 236.16371126 +CH$SMILES: CCCN1CCC2=C(C1)C(O)=NC(=N2)N(C)C +CH$IUPAC: InChI=1S/C12H20N4O/c1-4-6-16-7-5-10-9(8-16)11(17)14-12(13-10)15(2)3/h4-8H2,1-3H3,(H,13,14,17) +CH$LINK: PUBCHEM CID:151202792 +CH$LINK: INCHIKEY NIQSGFPHZWQUIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.283 min +MS$FOCUSED_ION: BASE_PEAK 237.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01b9-9800000000-2262de6bd4497b73fa36 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.46 + 68.0495 C4H6N+ 1 68.0495 -0.15 + 70.0651 C4H8N+ 1 70.0651 -1.01 + 71.0603 C3H7N2+ 1 71.0604 -1 + 72.0807 C4H10N+ 1 72.0808 -0.87 + 82.065 C5H8N+ 1 82.0651 -2.08 + 96.0443 C5H6NO+ 1 96.0444 -0.5 + 98.0599 C5H8NO+ 1 98.06 -1.46 + 110.0598 C6H8NO+ 1 110.06 -2.11 + 114.0662 C4H8N3O+ 1 114.0662 0.41 + 121.0393 C6H5N2O+ 1 121.0396 -2.85 + 138.1024 C7H12N3+ 1 138.1026 -1.28 + 166.0973 C8H12N3O+ 1 166.0975 -0.85 + 168.113 C8H14N3O+ 1 168.1131 -1.07 + 180.1129 C9H14N3O+ 1 180.1131 -1.26 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 55.0179 861608.4 7 + 68.0495 7657280 66 + 70.0651 4094290.8 35 + 71.0603 22556560 196 + 72.0807 83784384 730 + 82.065 748661.1 6 + 96.0443 20409996 177 + 98.0599 1873199.4 16 + 110.0598 2067617.4 18 + 114.0662 1133837.8 9 + 121.0393 1841625.4 16 + 138.1024 5708475.5 49 + 166.0973 114656760 999 + 168.113 4727514.5 41 + 180.1129 5368670 46 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015806.txt b/Eawag/MSBNK-Eawag-EQ10015806.txt new file mode 100644 index 00000000000..754cc858f91 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015806.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10015806 +RECORD_TITLE: D_X_0373; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100158 +CH$NAME: D_X_0373 +CH$NAME: 2-(dimethylamino)-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20N4O +CH$EXACT_MASS: 236.16371126 +CH$SMILES: CCCN1CCC2=C(C1)C(O)=NC(=N2)N(C)C +CH$IUPAC: InChI=1S/C12H20N4O/c1-4-6-16-7-5-10-9(8-16)11(17)14-12(13-10)15(2)3/h4-8H2,1-3H3,(H,13,14,17) +CH$LINK: PUBCHEM CID:151202792 +CH$LINK: INCHIKEY NIQSGFPHZWQUIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.283 min +MS$FOCUSED_ION: BASE_PEAK 237.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00xr-9300000000-40a72ca0f6fb1dab445d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.39 + 55.0178 C3H3O+ 1 55.0178 -1.07 + 68.0494 C4H6N+ 1 68.0495 -0.48 + 70.065 C4H8N+ 1 70.0651 -1.12 + 71.0603 C3H7N2+ 1 71.0604 -0.79 + 72.0807 C4H10N+ 1 72.0808 -0.65 + 82.065 C5H8N+ 1 82.0651 -1.34 + 96.0443 C5H6NO+ 1 96.0444 -0.73 + 98.0603 C5H8NO+ 1 98.06 2.19 + 110.0601 C6H8NO+ 1 110.06 0.87 + 114.0665 C4H8N3O+ 1 114.0662 2.48 + 121.0394 C6H5N2O+ 1 121.0396 -1.84 + 138.1024 C7H12N3+ 1 138.1026 -1.06 + 166.0974 C8H12N3O+ 1 166.0975 -0.66 + 168.1132 C8H14N3O+ 1 168.1131 0.2 + 180.1132 C9H14N3O+ 1 180.1131 0.26 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 53.0386 1297302.5 21 + 55.0178 2409851.5 39 + 68.0494 17034300 281 + 70.065 3107303.2 51 + 71.0603 54701296 903 + 72.0807 60467384 999 + 82.065 1186363.1 19 + 96.0443 23556312 389 + 98.0603 1324504.1 21 + 110.0601 1754755.1 28 + 114.0665 699253.4 11 + 121.0394 1324412.6 21 + 138.1024 6545545.5 108 + 166.0974 48003188 793 + 168.1132 680049 11 + 180.1132 1784859.6 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015807.txt b/Eawag/MSBNK-Eawag-EQ10015807.txt new file mode 100644 index 00000000000..f4f8cd0092e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015807.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10015807 +RECORD_TITLE: D_X_0373; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100158 +CH$NAME: D_X_0373 +CH$NAME: 2-(dimethylamino)-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20N4O +CH$EXACT_MASS: 236.16371126 +CH$SMILES: CCCN1CCC2=C(C1)C(O)=NC(=N2)N(C)C +CH$IUPAC: InChI=1S/C12H20N4O/c1-4-6-16-7-5-10-9(8-16)11(17)14-12(13-10)15(2)3/h4-8H2,1-3H3,(H,13,14,17) +CH$LINK: PUBCHEM CID:151202792 +CH$LINK: INCHIKEY NIQSGFPHZWQUIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.283 min +MS$FOCUSED_ION: BASE_PEAK 237.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-7386fffef76499dcd7f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.75 + 55.018 C3H3O+ 1 55.0178 2.82 + 55.0291 C2H3N2+ 1 55.0291 0.06 + 56.0369 C2H4N2+ 1 56.0369 -0.28 + 68.0495 C4H6N+ 1 68.0495 -0.26 + 70.0654 C4H8N+ 1 70.0651 3.68 + 71.0604 C3H7N2+ 1 71.0604 -0.25 + 72.0808 C4H10N+ 1 72.0808 0.09 + 95.0602 C5H7N2+ 1 95.0604 -1.62 + 96.0443 C5H6NO+ 1 96.0444 -0.89 + 138.1029 C7H12N3+ 1 138.1026 2.26 + 166.0974 C8H12N3O+ 1 166.0975 -0.75 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 53.0385 3045726.5 43 + 55.018 1554531.8 22 + 55.0291 921896.5 13 + 56.0369 1172306 16 + 68.0495 11098722 158 + 70.0654 1204106 17 + 71.0604 70135912 999 + 72.0808 16839124 239 + 95.0602 712877.5 10 + 96.0443 4207961 59 + 138.1029 1279289.2 18 + 166.0974 2695397 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015808.txt b/Eawag/MSBNK-Eawag-EQ10015808.txt new file mode 100644 index 00000000000..85ec6e35c2a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015808.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10015808 +RECORD_TITLE: D_X_0373; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100158 +CH$NAME: D_X_0373 +CH$NAME: 2-(dimethylamino)-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20N4O +CH$EXACT_MASS: 236.16371126 +CH$SMILES: CCCN1CCC2=C(C1)C(O)=NC(=N2)N(C)C +CH$IUPAC: InChI=1S/C12H20N4O/c1-4-6-16-7-5-10-9(8-16)11(17)14-12(13-10)15(2)3/h4-8H2,1-3H3,(H,13,14,17) +CH$LINK: PUBCHEM CID:151202792 +CH$LINK: INCHIKEY NIQSGFPHZWQUIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.283 min +MS$FOCUSED_ION: BASE_PEAK 237.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-64f5c4edd0f65774197f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 1.84 + 55.0291 C2H3N2+ 1 55.0291 0.48 + 56.0368 C2H4N2+ 1 56.0369 -1.58 + 66.0337 C4H4N+ 1 66.0338 -2.58 + 68.0494 C4H6N+ 1 68.0495 -1.38 + 71.0603 C3H7N2+ 1 71.0604 -0.79 + 72.0807 C4H10N+ 1 72.0808 -1.5 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 53.0387 1583087.1 36 + 55.0291 2494676 57 + 56.0368 2877526 66 + 66.0337 641395.8 14 + 68.0494 2979862.8 68 + 71.0603 43554752 999 + 72.0807 2954888.2 67 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015809.txt b/Eawag/MSBNK-Eawag-EQ10015809.txt new file mode 100644 index 00000000000..a425a6e7ad4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015809.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10015809 +RECORD_TITLE: D_X_0373; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100158 +CH$NAME: D_X_0373 +CH$NAME: 2-(dimethylamino)-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20N4O +CH$EXACT_MASS: 236.16371126 +CH$SMILES: CCCN1CCC2=C(C1)C(O)=NC(=N2)N(C)C +CH$IUPAC: InChI=1S/C12H20N4O/c1-4-6-16-7-5-10-9(8-16)11(17)14-12(13-10)15(2)3/h4-8H2,1-3H3,(H,13,14,17) +CH$LINK: PUBCHEM CID:151202792 +CH$LINK: INCHIKEY NIQSGFPHZWQUIA-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-263 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.283 min +MS$FOCUSED_ION: BASE_PEAK 237.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.171 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-9000000000-1a88edc5a3148e45dbb1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.47 + 55.029 C2H3N2+ 1 55.0291 -0.56 + 56.0369 C2H4N2+ 1 56.0369 -0.35 + 68.0495 C4H6N+ 1 68.0495 -0.15 + 71.0604 C3H7N2+ 1 71.0604 -0.14 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 53.0386 1187574.8 54 + 55.029 4436353.5 203 + 56.0369 5227476 240 + 68.0495 1366161.4 62 + 71.0604 21735204 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015901.txt b/Eawag/MSBNK-Eawag-EQ10015901.txt new file mode 100644 index 00000000000..88692648dab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015901.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10015901 +RECORD_TITLE: BI_0035; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100159 +CH$NAME: BI_0035 +CH$NAME: [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O7 +CH$EXACT_MASS: 610.267901556 +CH$SMILES: CCOC(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(\N)=N\C(=O)OCC)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O7/c1-5-41-34(39)38-33(37)27-10-16-30(17-11-27)43-23-25-8-7-9-26(22-25)24-44-31-18-12-28(13-19-31)36(3,4)29-14-20-32(21-15-29)45-35(40)42-6-2/h7-22H,5-6,23-24H2,1-4H3,(H2,37,38,39) +CH$LINK: PUBCHEM CID:171349716 +CH$LINK: INCHIKEY AMLRLGOYEQQBCI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.951 min +MS$FOCUSED_ION: BASE_PEAK 611.2751 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.2752 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-0000009000-400e408b87e43b553092 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 565.233 C34H33N2O6+ 1 565.2333 -0.5 + 611.2756 C36H39N2O7+ 1 611.2752 0.63 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 565.233 21835232 45 + 611.2756 479081984 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015902.txt b/Eawag/MSBNK-Eawag-EQ10015902.txt new file mode 100644 index 00000000000..044433fe0ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015902.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10015902 +RECORD_TITLE: BI_0035; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100159 +CH$NAME: BI_0035 +CH$NAME: [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O7 +CH$EXACT_MASS: 610.267901556 +CH$SMILES: CCOC(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(\N)=N\C(=O)OCC)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O7/c1-5-41-34(39)38-33(37)27-10-16-30(17-11-27)43-23-25-8-7-9-26(22-25)24-44-31-18-12-28(13-19-31)36(3,4)29-14-20-32(21-15-29)45-35(40)42-6-2/h7-22H,5-6,23-24H2,1-4H3,(H2,37,38,39) +CH$LINK: PUBCHEM CID:171349716 +CH$LINK: INCHIKEY AMLRLGOYEQQBCI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.951 min +MS$FOCUSED_ION: BASE_PEAK 611.2751 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.2752 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-0431093000-3dc47007cb6579be303d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0697 C8H9+ 1 105.0699 -1.81 + 107.0492 C7H7O+ 1 107.0491 0.61 + 119.049 C8H7O+ 1 119.0491 -1.05 + 119.0854 C9H11+ 1 119.0855 -0.93 + 121.0649 C8H9O+ 1 121.0648 1.08 + 131.0854 C10H11+ 1 131.0855 -0.9 + 135.0804 C9H11O+ 1 135.0804 -0.66 + 147.0803 C10H11O+ 1 147.0804 -0.99 + 163.0502 C8H7N2O2+ 1 163.0502 -0.31 + 163.1118 C11H15O+ 1 163.1117 0.25 + 181.1011 C14H13+ 1 181.1012 -0.5 + 182.1041 C9H14N2O2+ 1 182.105 -4.62 + 222.0912 C15H12NO+ 1 222.0913 -0.7 + 225.0911 C15H13O2+ 1 225.091 0.39 + 237.1275 C17H17O+ 1 237.1274 0.35 + 240.1261 C15H16N2O+ 1 240.1257 1.55 + 265.0966 C16H13N2O2+ 1 265.0972 -2.19 + 268.1562 C17H20N2O+ 1 268.157 -3.02 + 312.1469 C18H20N2O3+ 1 312.1468 0.17 + 565.2333 C34H33N2O6+ 1 565.2333 0.04 + 611.2754 C36H39N2O7+ 1 611.2752 0.43 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 105.0697 1738199.9 8 + 107.0492 5260658 26 + 119.049 1698520.8 8 + 119.0854 5942667 29 + 121.0649 1605817.4 7 + 131.0854 1286001.5 6 + 135.0804 36097428 178 + 147.0803 4910434.5 24 + 163.0502 1706292.5 8 + 163.1118 6222505.5 30 + 181.1011 31906806 158 + 182.1041 1172976.2 5 + 222.0912 14079431 69 + 225.0911 18843702 93 + 237.1275 16893114 83 + 240.1261 7991541 39 + 265.0966 9402461 46 + 268.1562 2570748.5 12 + 312.1469 26772794 132 + 565.2333 201628752 999 + 611.2754 67633736 335 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015903.txt b/Eawag/MSBNK-Eawag-EQ10015903.txt new file mode 100644 index 00000000000..8cad9026c74 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015903.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ10015903 +RECORD_TITLE: BI_0035; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100159 +CH$NAME: BI_0035 +CH$NAME: [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O7 +CH$EXACT_MASS: 610.267901556 +CH$SMILES: CCOC(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(\N)=N\C(=O)OCC)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O7/c1-5-41-34(39)38-33(37)27-10-16-30(17-11-27)43-23-25-8-7-9-26(22-25)24-44-31-18-12-28(13-19-31)36(3,4)29-14-20-32(21-15-29)45-35(40)42-6-2/h7-22H,5-6,23-24H2,1-4H3,(H2,37,38,39) +CH$LINK: PUBCHEM CID:171349716 +CH$LINK: INCHIKEY AMLRLGOYEQQBCI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.951 min +MS$FOCUSED_ION: BASE_PEAK 611.2751 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.2752 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05ul-0950000000-fba813399b11d2644b6f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0548 C3H8NO2+ 1 90.055 -1.31 + 91.0543 C7H7+ 1 91.0542 0.76 + 104.062 C8H8+ 1 104.0621 -0.23 + 105.0699 C8H9+ 1 105.0699 0.22 + 107.0492 C7H7O+ 1 107.0491 0.11 + 117.0703 C9H9+ 1 117.0699 3.33 + 119.0492 C8H7O+ 1 119.0491 0.62 + 119.0854 C9H11+ 1 119.0855 -0.74 + 129.07 C10H9+ 1 129.0699 0.6 + 135.0804 C9H11O+ 1 135.0804 -0.1 + 136.0634 C7H8N2O+ 1 136.0631 1.75 + 147.0801 C10H11O+ 1 147.0804 -2.65 + 153.0695 C12H9+ 1 153.0699 -2.43 + 163.0502 C8H7N2O2+ 1 163.0502 -0.13 + 163.1113 C11H15O+ 1 163.1117 -2.55 + 164.0947 C9H12N2O+ 1 164.0944 1.79 + 165.0699 C13H9+ 1 165.0699 0.4 + 166.0779 C13H10+ 1 166.0777 0.97 + 179.0859 C14H11+ 1 179.0855 2.19 + 181.1012 C14H13+ 1 181.1012 0 + 182.1045 C9H14N2O2+ 1 182.105 -2.61 + 194.0963 C14H12N+ 1 194.0964 -0.75 + 195.0808 C14H11O+ 1 195.0804 1.73 + 197.0955 C14H13O+ 1 197.0961 -2.91 + 204.0811 C15H10N+ 1 204.0808 1.51 + 208.0838 C10H12N2O3+ 1 208.0842 -2.06 + 219.1167 C17H15+ 1 219.1168 -0.73 + 222.0912 C15H12NO+ 1 222.0913 -0.77 + 225.0913 C15H13O2+ 1 225.091 1.27 + 237.1277 C17H17O+ 1 237.1274 1.12 + 239.1178 C15H15N2O+ 1 239.1179 -0.43 + 240.1258 C15H16N2O+ 1 240.1257 0.28 + 251.1317 C17H17NO+ 1 251.1305 4.83 + 265.0967 C16H13N2O2+ 1 265.0972 -1.85 + 266.1044 C16H14N2O2+ 1 266.105 -2 + 268.1565 C17H20N2O+ 1 268.157 -1.88 + 284.1156 C16H16N2O3+ 1 284.1155 0.18 + 312.1468 C18H20N2O3+ 1 312.1468 -0.02 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 90.0548 1501017.9 34 + 91.0543 1655950.4 37 + 104.062 15249963 348 + 105.0699 28813446 658 + 107.0492 10129106 231 + 117.0703 769257.1 17 + 119.0492 2647350 60 + 119.0854 12180513 278 + 129.07 2142297.5 48 + 135.0804 42762080 977 + 136.0634 3130802.8 71 + 147.0801 3544904.2 81 + 153.0695 2824581.2 64 + 163.0502 1977111.1 45 + 163.1113 3907512.2 89 + 164.0947 1362476.5 31 + 165.0699 4975330.5 113 + 166.0779 27219902 622 + 179.0859 4001359.5 91 + 181.1012 41187532 941 + 182.1045 2565508 58 + 194.0963 5389212.5 123 + 195.0808 3762710 86 + 197.0955 4846491 110 + 204.0811 1058208.6 24 + 208.0838 2060062.4 47 + 219.1167 1058070 24 + 222.0912 33368920 762 + 225.0913 5883883.5 134 + 237.1277 13431007 306 + 239.1178 2814469.2 64 + 240.1258 43706708 999 + 251.1317 2499202.2 57 + 265.0967 5167828 118 + 266.1044 4580899.5 104 + 268.1565 5348039.5 122 + 284.1156 8726361 199 + 312.1468 22455474 513 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015904.txt b/Eawag/MSBNK-Eawag-EQ10015904.txt new file mode 100644 index 00000000000..56a07135ed4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015904.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Eawag-EQ10015904 +RECORD_TITLE: BI_0035; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100159 +CH$NAME: BI_0035 +CH$NAME: [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O7 +CH$EXACT_MASS: 610.267901556 +CH$SMILES: CCOC(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(\N)=N\C(=O)OCC)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O7/c1-5-41-34(39)38-33(37)27-10-16-30(17-11-27)43-23-25-8-7-9-26(22-25)24-44-31-18-12-28(13-19-31)36(3,4)29-14-20-32(21-15-29)45-35(40)42-6-2/h7-22H,5-6,23-24H2,1-4H3,(H2,37,38,39) +CH$LINK: PUBCHEM CID:171349716 +CH$LINK: INCHIKEY AMLRLGOYEQQBCI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.951 min +MS$FOCUSED_ION: BASE_PEAK 611.2751 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.2752 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0ldi-0900000000-cc9efb6e333adc4ad3c1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0389 C6H5+ 1 77.0386 4.84 + 78.0464 C6H6+ 1 78.0464 -0.65 + 79.0542 C6H7+ 1 79.0542 -0.69 + 91.0541 C7H7+ 1 91.0542 -1 + 92.0621 C7H8+ 1 92.0621 0.37 + 95.0491 C6H7O+ 1 95.0491 -0.87 + 103.0542 C8H7+ 1 103.0542 -0.62 + 104.062 C8H8+ 1 104.0621 -0.45 + 105.0699 C8H9+ 1 105.0699 0 + 106.0732 C3H10N2O2+ 1 106.0737 -4.49 + 107.0491 C7H7O+ 1 107.0491 -0.1 + 108.0683 C6H8N2+ 1 108.0682 0.94 + 115.0541 C9H7+ 1 115.0542 -1.08 + 117.0698 C9H9+ 1 117.0699 -0.52 + 119.0492 C8H7O+ 1 119.0491 0.42 + 119.0855 C9H11+ 1 119.0855 -0.54 + 120.0445 C7H6NO+ 1 120.0444 1.22 + 129.0696 C10H9+ 1 129.0699 -2.24 + 135.0803 C9H11O+ 1 135.0804 -1 + 136.063 C7H8N2O+ 1 136.0631 -0.94 + 136.0994 C8H12N2+ 1 136.0995 -0.67 + 141.0701 C11H9+ 1 141.0699 1.52 + 147.0803 C10H11O+ 1 147.0804 -0.68 + 153.07 C12H9+ 1 153.0699 0.86 + 164.0942 C9H12N2O+ 1 164.0944 -1.19 + 165.0699 C13H9+ 1 165.0699 0.03 + 166.0777 C13H10+ 1 166.0777 0.05 + 167.085 C13H11+ 1 167.0855 -3.13 + 177.0697 C14H9+ 1 177.0699 -1 + 178.0784 C14H10+ 1 178.0777 3.81 + 179.086 C14H11+ 1 179.0855 2.53 + 181.065 C13H9O+ 1 181.0648 1.23 + 181.1013 C14H13+ 1 181.1012 0.59 + 182.0724 C13H10O+ 1 182.0726 -1.11 + 195.0806 C14H11O+ 1 195.0804 0.86 + 208.0844 C10H12N2O3+ 1 208.0842 0.66 + 222.0906 C15H12NO+ 1 222.0913 -3.24 + 237.1276 C17H17O+ 1 237.1274 0.86 + 239.1177 C15H15N2O+ 1 239.1179 -0.75 + 240.1257 C15H16N2O+ 1 240.1257 -0.16 + 284.1143 C16H16N2O3+ 1 284.1155 -4.33 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 77.0389 1268348.8 16 + 78.0464 6631472 83 + 79.0542 2656270.8 33 + 91.0541 5549586.5 70 + 92.0621 1501524.2 18 + 95.0491 4172230.2 52 + 103.0542 3571915.5 45 + 104.062 79009424 999 + 105.0699 54513564 689 + 106.0732 1244450.2 15 + 107.0491 23050350 291 + 108.0683 3411902.2 43 + 115.0541 1137047.6 14 + 117.0698 1513157.2 19 + 119.0492 1514997.6 19 + 119.0855 13361817 168 + 120.0445 1149370.6 14 + 129.0696 2283626.8 28 + 135.0803 28220274 356 + 136.063 10189930 128 + 136.0994 2021637.2 25 + 141.0701 2858035.2 36 + 147.0803 2272455 28 + 153.07 5373686.5 67 + 164.0942 6448741.5 81 + 165.0699 21664620 273 + 166.0777 56542548 714 + 167.085 7633949 96 + 177.0697 1651077.4 20 + 178.0784 955952.5 12 + 179.086 8450997 106 + 181.065 1967704.1 24 + 181.1013 12322392 155 + 182.0724 2679812.8 33 + 195.0806 6043872 76 + 208.0844 2064209.1 26 + 222.0906 10749434 135 + 237.1276 4048818.8 51 + 239.1177 3467952.8 43 + 240.1257 15203919 192 + 284.1143 1345633.1 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015905.txt b/Eawag/MSBNK-Eawag-EQ10015905.txt new file mode 100644 index 00000000000..5b70c4ae96b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015905.txt @@ -0,0 +1,134 @@ +ACCESSION: MSBNK-Eawag-EQ10015905 +RECORD_TITLE: BI_0035; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100159 +CH$NAME: BI_0035 +CH$NAME: [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O7 +CH$EXACT_MASS: 610.267901556 +CH$SMILES: CCOC(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(\N)=N\C(=O)OCC)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O7/c1-5-41-34(39)38-33(37)27-10-16-30(17-11-27)43-23-25-8-7-9-26(22-25)24-44-31-18-12-28(13-19-31)36(3,4)29-14-20-32(21-15-29)45-35(40)42-6-2/h7-22H,5-6,23-24H2,1-4H3,(H2,37,38,39) +CH$LINK: PUBCHEM CID:171349716 +CH$LINK: INCHIKEY AMLRLGOYEQQBCI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.951 min +MS$FOCUSED_ION: BASE_PEAK 611.2751 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.2752 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-1000-1900000000-6766c0bb40a07afd29b1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.29 + 78.0464 C6H6+ 1 78.0464 -0.35 + 79.0542 C6H7+ 1 79.0542 0.18 + 91.0417 C6H5N+ 1 91.0417 0.12 + 91.0542 C7H7+ 1 91.0542 -0.41 + 95.0491 C6H7O+ 1 95.0491 -0.79 + 103.0542 C8H7+ 1 103.0542 -0.25 + 104.062 C8H8+ 1 104.0621 -0.23 + 105.0701 C8H9+ 1 105.0699 2.4 + 106.0732 C3H10N2O2+ 1 106.0737 -4.21 + 107.0491 C7H7O+ 1 107.0491 -0.1 + 108.0526 C2H8N2O3+ 1 108.0529 -3.03 + 108.0682 C6H8N2+ 1 108.0682 0.1 + 109.076 C6H9N2+ 1 109.076 -0.1 + 115.0542 C9H7+ 1 115.0542 -0.42 + 117.07 C9H9+ 1 117.0699 0.92 + 119.0366 C7H5NO+ 1 119.0366 0.19 + 119.0487 C8H7O+ 1 119.0491 -3.8 + 119.0855 C9H11+ 1 119.0855 -0.54 + 120.0445 C7H6NO+ 1 120.0444 0.84 + 121.076 C7H9N2+ 1 121.076 -0.15 + 128.0621 C10H8+ 1 128.0621 0.12 + 129.0698 C10H9+ 1 129.0699 -0.7 + 135.0805 C9H11O+ 1 135.0804 0.13 + 135.0918 C8H11N2+ 1 135.0917 1.12 + 136.0629 C7H8N2O+ 1 136.0631 -1.73 + 136.0991 C8H12N2+ 1 136.0995 -2.8 + 141.0698 C11H9+ 1 141.0699 -0.75 + 147.0805 C10H11O+ 1 147.0804 0.56 + 152.0623 C12H8+ 1 152.0621 1.96 + 153.0701 C12H9+ 1 153.0699 1.26 + 154.0775 C12H10+ 1 154.0777 -1.21 + 164.0949 C9H12N2O+ 1 164.0944 2.81 + 165.0698 C13H9+ 1 165.0699 -0.34 + 166.0777 C13H10+ 1 166.0777 0.14 + 167.0851 C13H11+ 1 167.0855 -2.67 + 177.0705 C14H9+ 1 177.0699 3.74 + 178.0789 C2H14N2O7+ 1 178.0796 -3.75 + 179.0858 C14H11+ 1 179.0855 1.25 + 181.0649 C13H9O+ 1 181.0648 0.72 + 181.1015 C14H13+ 1 181.1012 1.85 + 182.0729 C13H10O+ 1 182.0726 1.32 + 194.0965 C14H12N+ 1 194.0964 0.59 + 195.0808 C14H11O+ 1 195.0804 1.88 + 222.0922 C15H12NO+ 1 222.0913 3.9 + 240.1267 C15H16N2O+ 1 240.1257 4.29 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 77.0386 2639293.2 27 + 78.0464 19252264 201 + 79.0542 3827756.5 40 + 91.0417 1819760.6 19 + 91.0542 8326805.5 87 + 95.0491 6561294.5 68 + 103.0542 14981244 157 + 104.062 95266080 999 + 105.0701 28743698 301 + 106.0732 846453.1 8 + 107.0491 31790992 333 + 108.0526 1106711.9 11 + 108.0682 9197298 96 + 109.076 1161933.5 12 + 115.0542 1649173.5 17 + 117.07 2930117.5 30 + 119.0366 1899882 19 + 119.0487 1476147.1 15 + 119.0855 7480105 78 + 120.0445 1571454.8 16 + 121.076 1626585.8 17 + 128.0621 1651823.9 17 + 129.0698 1817897.2 19 + 135.0805 11780820 123 + 135.0918 973056.2 10 + 136.0629 9655350 101 + 136.0991 4412679.5 46 + 141.0698 4016347.2 42 + 147.0805 820554.2 8 + 152.0623 3199268.2 33 + 153.0701 6381364.5 66 + 154.0775 1177297.5 12 + 164.0949 4247780 44 + 165.0698 38132976 399 + 166.0777 42475488 445 + 167.0851 6514329.5 68 + 177.0705 1629498.2 17 + 178.0789 3797591 39 + 179.0858 7509519 78 + 181.0649 2776514.5 29 + 181.1015 1676218.8 17 + 182.0729 2842514 29 + 194.0965 1837056.4 19 + 195.0808 3713525.5 38 + 222.0922 2431830.2 25 + 240.1267 1377649.5 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015906.txt b/Eawag/MSBNK-Eawag-EQ10015906.txt new file mode 100644 index 00000000000..3d2a88ebe5d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015906.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Eawag-EQ10015906 +RECORD_TITLE: BI_0035; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100159 +CH$NAME: BI_0035 +CH$NAME: [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O7 +CH$EXACT_MASS: 610.267901556 +CH$SMILES: CCOC(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(\N)=N\C(=O)OCC)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O7/c1-5-41-34(39)38-33(37)27-10-16-30(17-11-27)43-23-25-8-7-9-26(22-25)24-44-31-18-12-28(13-19-31)36(3,4)29-14-20-32(21-15-29)45-35(40)42-6-2/h7-22H,5-6,23-24H2,1-4H3,(H2,37,38,39) +CH$LINK: PUBCHEM CID:171349716 +CH$LINK: INCHIKEY AMLRLGOYEQQBCI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.951 min +MS$FOCUSED_ION: BASE_PEAK 611.2751 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.2752 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-1000-2900000000-fe6a7bb2c3efb8b056a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.78 + 78.0464 C6H6+ 1 78.0464 0.04 + 79.0543 C6H7+ 1 79.0542 0.95 + 91.042 C6H5N+ 1 91.0417 3.64 + 91.0542 C7H7+ 1 91.0542 -0.58 + 92.0622 C7H8+ 1 92.0621 1.11 + 93.057 C6H7N+ 1 93.0573 -2.71 + 95.0492 C6H7O+ 1 95.0491 0.82 + 103.0543 C8H7+ 1 103.0542 0.42 + 104.0621 C8H8+ 1 104.0621 -0.01 + 105.0446 C6H5N2+ 1 105.0447 -1.03 + 105.07 C8H9+ 1 105.0699 1.53 + 107.0491 C7H7O+ 1 107.0491 -0.1 + 108.0534 C2H8N2O3+ 1 108.0529 4.1 + 108.0682 C6H8N2+ 1 108.0682 -0.33 + 109.0759 C6H9N2+ 1 109.076 -1.57 + 115.0543 C9H7+ 1 115.0542 0.65 + 117.07 C9H9+ 1 117.0699 1.44 + 119.0368 C7H5NO+ 1 119.0366 1.67 + 119.0491 C8H7O+ 1 119.0491 -0.47 + 119.0857 C9H11+ 1 119.0855 1.63 + 120.0445 C7H6NO+ 1 120.0444 1.09 + 121.0758 C7H9N2+ 1 121.076 -1.97 + 128.0621 C10H8+ 1 128.0621 0 + 129.0696 C10H9+ 1 129.0699 -2.24 + 135.0805 C9H11O+ 1 135.0804 0.69 + 135.0919 C8H11N2+ 1 135.0917 1.46 + 136.0632 C7H8N2O+ 1 136.0631 0.52 + 136.0994 C8H12N2+ 1 136.0995 -0.67 + 141.0699 C11H9+ 1 141.0699 0 + 152.0622 C12H8+ 1 152.0621 0.95 + 153.0702 C12H9+ 1 153.0699 2.26 + 154.0777 C12H10+ 1 154.0777 0.18 + 155.0857 C12H11+ 1 155.0855 1.08 + 164.0943 C9H12N2O+ 1 164.0944 -0.81 + 165.0698 C13H9+ 1 165.0699 -0.24 + 166.0777 C13H10+ 1 166.0777 0.23 + 167.0856 C13H11+ 1 167.0855 0.7 + 176.0619 C14H8+ 1 176.0621 -1.11 + 177.0703 C14H9+ 1 177.0699 2.44 + 178.0787 C2H14N2O7+ 1 178.0796 -4.61 + 179.0861 C14H11+ 1 179.0855 3.21 + 181.0649 C13H9O+ 1 181.0648 0.55 + 195.0807 C14H11O+ 1 195.0804 1.41 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 77.0386 5758911 74 + 78.0464 43375188 563 + 79.0543 6203555 80 + 91.042 6829000.5 88 + 91.0542 11896197 154 + 92.0622 665527.8 8 + 93.057 1510359.4 19 + 95.0492 8275257.5 107 + 103.0543 26834756 348 + 104.0621 76923984 999 + 105.0446 1087634.4 14 + 105.07 17730852 230 + 107.0491 33291930 432 + 108.0534 728573.4 9 + 108.0682 13402514 174 + 109.0759 2719222 35 + 115.0543 2595086 33 + 117.07 2348115.5 30 + 119.0368 2421964.8 31 + 119.0491 1063515.4 13 + 119.0857 3498240 45 + 120.0445 1787969.6 23 + 121.0758 1416706.2 18 + 128.0621 2632370.8 34 + 129.0696 1405450.8 18 + 135.0805 4775901 62 + 135.0919 2822047.2 36 + 136.0632 4474620.5 58 + 136.0994 2606924.8 33 + 141.0699 4694969 60 + 152.0622 6182770.5 80 + 153.0702 5580798.5 72 + 154.0777 2430722.2 31 + 155.0857 931220.7 12 + 164.0943 759403.1 9 + 165.0698 62192332 807 + 166.0777 26725122 347 + 167.0856 3148256.5 40 + 176.0619 1164125.9 15 + 177.0703 725699.9 9 + 178.0787 7223982 93 + 179.0861 5815956.5 75 + 181.0649 4609446.5 59 + 195.0807 2041406.6 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015907.txt b/Eawag/MSBNK-Eawag-EQ10015907.txt new file mode 100644 index 00000000000..c84cc4f8e3b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015907.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ10015907 +RECORD_TITLE: BI_0035; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100159 +CH$NAME: BI_0035 +CH$NAME: [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O7 +CH$EXACT_MASS: 610.267901556 +CH$SMILES: CCOC(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(\N)=N\C(=O)OCC)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O7/c1-5-41-34(39)38-33(37)27-10-16-30(17-11-27)43-23-25-8-7-9-26(22-25)24-44-31-18-12-28(13-19-31)36(3,4)29-14-20-32(21-15-29)45-35(40)42-6-2/h7-22H,5-6,23-24H2,1-4H3,(H2,37,38,39) +CH$LINK: PUBCHEM CID:171349716 +CH$LINK: INCHIKEY AMLRLGOYEQQBCI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.951 min +MS$FOCUSED_ION: BASE_PEAK 611.2751 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.2752 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fvi-5900000000-2e970cc81b3547f1c8c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.44 + 66.0464 C5H6+ 1 66.0464 -0.66 + 77.0386 C6H5+ 1 77.0386 -0.01 + 78.0464 C6H6+ 1 78.0464 0.04 + 79.0543 C6H7+ 1 79.0542 0.85 + 89.0386 C7H5+ 1 89.0386 0.1 + 91.0417 C6H5N+ 1 91.0417 0.87 + 91.054 C7H7+ 1 91.0542 -2.17 + 93.0573 C6H7N+ 1 93.0573 0.33 + 95.0492 C6H7O+ 1 95.0491 0.26 + 102.0467 C8H6+ 1 102.0464 3.09 + 103.0543 C8H7+ 1 103.0542 0.27 + 104.0622 C8H8+ 1 104.0621 1.67 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 105.0699 C8H9+ 1 105.0699 0.58 + 107.0491 C7H7O+ 1 107.0491 -0.03 + 108.0682 C6H8N2+ 1 108.0682 0.17 + 109.076 C6H9N2+ 1 109.076 -0.38 + 115.0542 C9H7+ 1 115.0542 -0.08 + 117.0698 C9H9+ 1 117.0699 -0.84 + 119.0494 C8H7O+ 1 119.0491 1.77 + 120.045 C7H6NO+ 1 120.0444 4.84 + 121.0761 C7H9N2+ 1 121.076 0.3 + 127.0539 C10H7+ 1 127.0542 -2.23 + 128.0621 C10H8+ 1 128.0621 0 + 135.0918 C8H11N2+ 1 135.0917 0.79 + 139.0541 C11H7+ 1 139.0542 -0.9 + 141.0698 C11H9+ 1 141.0699 -0.75 + 151.0548 C12H7+ 1 151.0542 3.47 + 152.0621 C12H8+ 1 152.0621 0.15 + 153.0694 C12H9+ 1 153.0699 -2.83 + 164.0626 C13H8+ 1 164.0621 3.18 + 165.0699 C13H9+ 1 165.0699 0.12 + 169.0652 C12H9O+ 1 169.0648 2.41 + 176.062 C14H8+ 1 176.0621 -0.16 + 178.0783 C14H10+ 1 178.0777 3.47 + 179.0851 C14H11+ 1 179.0855 -2.5 + 181.0645 C13H9O+ 1 181.0648 -1.72 + 189.0702 C15H9+ 1 189.0699 1.72 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 65.0385 3619017.5 47 + 66.0464 904368.8 11 + 77.0386 19196954 251 + 78.0464 68714160 901 + 79.0543 9075538 119 + 89.0386 1077727.2 14 + 91.0417 18892438 247 + 91.054 12949334 169 + 93.0573 1632153.6 21 + 95.0492 14853520 194 + 102.0467 1300537.5 17 + 103.0543 53711660 705 + 104.0622 20379402 267 + 105.0448 3350896.5 43 + 105.0699 5336691 70 + 107.0491 26639022 349 + 108.0682 7614633.5 99 + 109.076 1802937.5 23 + 115.0542 8965483 117 + 117.0698 958826.2 12 + 119.0494 963498.6 12 + 120.045 1341849.4 17 + 121.0761 1484819.5 19 + 127.0539 1257376.2 16 + 128.0621 5306222 69 + 135.0918 1951239 25 + 139.0541 888010.5 11 + 141.0698 3265389 42 + 151.0548 1626259.8 21 + 152.0621 11006515 144 + 153.0694 5527355.5 72 + 164.0626 2017015.1 26 + 165.0699 76107096 999 + 169.0652 1520832.2 19 + 176.062 1268324 16 + 178.0783 9450246 124 + 179.0851 1371567.1 18 + 181.0645 4149579 54 + 189.0702 1121418 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015908.txt b/Eawag/MSBNK-Eawag-EQ10015908.txt new file mode 100644 index 00000000000..7fc25daa13f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015908.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ10015908 +RECORD_TITLE: BI_0035; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100159 +CH$NAME: BI_0035 +CH$NAME: [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O7 +CH$EXACT_MASS: 610.267901556 +CH$SMILES: CCOC(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(\N)=N\C(=O)OCC)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O7/c1-5-41-34(39)38-33(37)27-10-16-30(17-11-27)43-23-25-8-7-9-26(22-25)24-44-31-18-12-28(13-19-31)36(3,4)29-14-20-32(21-15-29)45-35(40)42-6-2/h7-22H,5-6,23-24H2,1-4H3,(H2,37,38,39) +CH$LINK: PUBCHEM CID:171349716 +CH$LINK: INCHIKEY AMLRLGOYEQQBCI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.951 min +MS$FOCUSED_ION: BASE_PEAK 611.2751 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.2752 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fvi-7900000000-c45a2e33074f0793754e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.15 + 66.0464 C5H6+ 1 66.0464 -0.78 + 76.0308 C6H4+ 1 76.0308 0.64 + 77.0386 C6H5+ 1 77.0386 -0.11 + 78.0464 C6H6+ 1 78.0464 -0.06 + 79.0543 C6H7+ 1 79.0542 0.66 + 80.0494 C5H6N+ 1 80.0495 -0.6 + 81.0334 C5H5O+ 1 81.0335 -1.05 + 89.0383 C7H5+ 1 89.0386 -2.82 + 91.0417 C6H5N+ 1 91.0417 0.45 + 91.054 C7H7+ 1 91.0542 -2.17 + 93.0573 C6H7N+ 1 93.0573 0.41 + 94.0415 C6H6O+ 1 94.0413 1.87 + 95.0491 C6H7O+ 1 95.0491 -0.06 + 102.0465 C8H6+ 1 102.0464 1.22 + 103.0542 C8H7+ 1 103.0542 -0.4 + 105.0446 C6H5N2+ 1 105.0447 -1.61 + 105.07 C8H9+ 1 105.0699 0.73 + 107.0491 C7H7O+ 1 107.0491 -0.03 + 108.0683 C6H8N2+ 1 108.0682 1.23 + 115.0542 C9H7+ 1 115.0542 -0.48 + 127.0539 C10H7+ 1 127.0542 -2.41 + 128.0621 C10H8+ 1 128.0621 0 + 139.0541 C11H7+ 1 139.0542 -0.57 + 141.0702 C11H9+ 1 141.0699 2.28 + 150.0463 C12H6+ 1 150.0464 -0.39 + 151.0541 C12H7+ 1 151.0542 -0.57 + 152.062 C12H8+ 1 152.0621 -0.15 + 153.0697 C12H9+ 1 153.0699 -0.83 + 163.0544 C13H7+ 1 163.0542 0.84 + 164.0618 C13H8+ 1 164.0621 -1.56 + 165.0699 C13H9+ 1 165.0699 -0.15 + 169.0648 C12H9O+ 1 169.0648 -0.12 + 176.0618 C14H8+ 1 176.0621 -1.46 + 177.0703 C14H9+ 1 177.0699 2.53 + 178.0778 C14H10+ 1 178.0777 0.56 + 181.0647 C13H9O+ 1 181.0648 -0.54 + 189.0699 C15H9+ 1 189.0699 0.02 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 65.0386 8530603 152 + 66.0464 2187648 39 + 76.0308 1116803.9 19 + 77.0386 35365296 630 + 78.0464 55994000 999 + 79.0543 5357989 95 + 80.0494 1110841.6 19 + 81.0334 821198.9 14 + 89.0383 1471872.8 26 + 91.0417 20022484 357 + 91.054 10915750 194 + 93.0573 1286385.2 22 + 94.0415 1217356.1 21 + 95.0491 22317698 398 + 102.0465 3027593.5 54 + 103.0542 42429248 756 + 105.0446 6933122 123 + 105.07 1032217.6 18 + 107.0491 10413301 185 + 108.0683 1954195 34 + 115.0542 11604093 207 + 127.0539 1275517.1 22 + 128.0621 4733299.5 84 + 139.0541 3265634.8 58 + 141.0702 1446306.9 25 + 150.0463 725784.1 12 + 151.0541 2156638 38 + 152.062 14979983 267 + 153.0697 3803666.5 67 + 163.0544 3308207 59 + 164.0618 7479944.5 133 + 165.0699 55318916 986 + 169.0648 2610452.5 46 + 176.0618 3008546 53 + 177.0703 1414446.2 25 + 178.0778 4984042.5 88 + 181.0647 1611590.2 28 + 189.0699 1013936.6 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015909.txt b/Eawag/MSBNK-Eawag-EQ10015909.txt new file mode 100644 index 00000000000..9b6ef9c7e84 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015909.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ10015909 +RECORD_TITLE: BI_0035; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100159 +CH$NAME: BI_0035 +CH$NAME: [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O7 +CH$EXACT_MASS: 610.267901556 +CH$SMILES: CCOC(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(\N)=N\C(=O)OCC)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O7/c1-5-41-34(39)38-33(37)27-10-16-30(17-11-27)43-23-25-8-7-9-26(22-25)24-44-31-18-12-28(13-19-31)36(3,4)29-14-20-32(21-15-29)45-35(40)42-6-2/h7-22H,5-6,23-24H2,1-4H3,(H2,37,38,39) +CH$LINK: PUBCHEM CID:171349716 +CH$LINK: INCHIKEY AMLRLGOYEQQBCI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-645 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.951 min +MS$FOCUSED_ION: BASE_PEAK 611.2751 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.2752 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fvi-9800000000-89000568145baedfe445 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.026 C4H3N+ 1 65.026 0.6 + 65.0386 C5H5+ 1 65.0386 -0.15 + 66.0464 C5H6+ 1 66.0464 0.38 + 76.0308 C6H4+ 1 76.0308 1.24 + 77.0386 C6H5+ 1 77.0386 -0.01 + 78.0464 C6H6+ 1 78.0464 0.23 + 79.0544 C6H7+ 1 79.0542 2.5 + 80.0494 C5H6N+ 1 80.0495 -1.37 + 81.0334 C5H5O+ 1 81.0335 -0.76 + 89.0386 C7H5+ 1 89.0386 -0.07 + 91.0418 C6H5N+ 1 91.0417 1.46 + 91.0541 C7H7+ 1 91.0542 -1.92 + 94.0413 C6H6O+ 1 94.0413 -0.49 + 95.0491 C6H7O+ 1 95.0491 0.02 + 102.0463 C8H6+ 1 102.0464 -1.17 + 103.0542 C8H7+ 1 103.0542 0.19 + 105.0447 C6H5N2+ 1 105.0447 0.06 + 107.0492 C7H7O+ 1 107.0491 0.47 + 115.0543 C9H7+ 1 115.0542 0.51 + 127.0546 C10H7+ 1 127.0542 3.05 + 128.0622 C10H8+ 1 128.0621 0.83 + 139.0545 C11H7+ 1 139.0542 1.85 + 150.0464 C12H6+ 1 150.0464 -0.18 + 151.0542 C12H7+ 1 151.0542 0.04 + 152.062 C12H8+ 1 152.0621 -0.25 + 163.0543 C13H7+ 1 163.0542 0.28 + 164.062 C13H8+ 1 164.0621 -0.08 + 165.0698 C13H9+ 1 165.0699 -0.34 + 168.0566 C12H8O+ 1 168.057 -2.14 + 169.0651 C12H9O+ 1 169.0648 1.59 + 176.0623 C14H8+ 1 176.0621 1.32 + 178.0781 C14H10+ 1 178.0777 2.36 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 65.026 1072803.9 29 + 65.0386 8473524 231 + 66.0464 1483420.8 40 + 76.0308 1504183 41 + 77.0386 32888126 897 + 78.0464 36611976 999 + 79.0544 2871185.8 78 + 80.0494 1002820.3 27 + 81.0334 774408 21 + 89.0386 3187395.2 86 + 91.0418 14104838 384 + 91.0541 9212655 251 + 94.0413 3166837.8 86 + 95.0491 26922454 734 + 102.0463 3212310 87 + 103.0542 22138566 604 + 105.0447 7574855.5 206 + 107.0492 3661527.5 99 + 115.0543 13539818 369 + 127.0546 974574.1 26 + 128.0622 3736706.5 101 + 139.0545 6954780 189 + 150.0464 1907674.9 52 + 151.0542 1957997.2 53 + 152.062 14010376 382 + 163.0543 5705176.5 155 + 164.062 9424863 257 + 165.0698 28874142 787 + 168.0566 1477949.6 40 + 169.0651 2326903.8 63 + 176.0623 3793502.5 103 + 178.0781 2488213.2 67 +// diff --git a/Eawag/MSBNK-Eawag-EQ10015951.txt b/Eawag/MSBNK-Eawag-EQ10015951.txt new file mode 100644 index 00000000000..1466f410956 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10015951.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10015951 +RECORD_TITLE: BI_0035; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100159 +CH$NAME: BI_0035 +CH$NAME: [4-[2-[4-[[3-[[4-(N-ethoxycarbonylcarbamimidoyl)phenoxy]methyl]phenyl]methoxy]phenyl]propan-2-yl]phenyl] ethyl carbonate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C36H38N2O7 +CH$EXACT_MASS: 610.267901556 +CH$SMILES: CCOC(=O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(OCC2=CC(COC3=CC=C(C=C3)C(\N)=N\C(=O)OCC)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C36H38N2O7/c1-5-41-34(39)38-33(37)27-10-16-30(17-11-27)43-23-25-8-7-9-26(22-25)24-44-31-18-12-28(13-19-31)36(3,4)29-14-20-32(21-15-29)45-35(40)42-6-2/h7-22H,5-6,23-24H2,1-4H3,(H2,37,38,39) +CH$LINK: PUBCHEM CID:171349716 +CH$LINK: INCHIKEY AMLRLGOYEQQBCI-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 64-643 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.940 min +MS$FOCUSED_ION: BASE_PEAK 655.2661 +MS$FOCUSED_ION: PRECURSOR_M/Z 609.2606 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-890667d4b72a9c775447 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 118.03 C7H4NO- 1 118.0298 1.54 + 188.0593 C10H8N2O2- 1 188.0591 0.88 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 118.03 33116.6 481 + 188.0593 68647.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016001.txt b/Eawag/MSBNK-Eawag-EQ10016001.txt new file mode 100644 index 00000000000..f5cfd336180 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016001.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10016001 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.320 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-1009000000-37da11ba9ea5054aeaf5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0807 C5H10N+ 2 84.0808 -0.32 + 325.146 C18H18FN4O+ 1 325.1459 0.15 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 84.0807 188901008 201 + 325.146 934702528 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016002.txt b/Eawag/MSBNK-Eawag-EQ10016002.txt new file mode 100644 index 00000000000..7516184290d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016002.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10016002 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.320 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-136f1757a1756eeeb614 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.06 + 84.0807 C5H10N+ 2 84.0808 -0.5 + 325.146 C18H18FN4O+ 1 325.1459 0.24 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 56.0495 4496062.5 4 + 84.0807 990799744 999 + 325.146 76010360 76 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016003.txt b/Eawag/MSBNK-Eawag-EQ10016003.txt new file mode 100644 index 00000000000..8dc7f682355 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016003.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10016003 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.320 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-9d4ec7839c24fb5e2584 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.69 + 84.0807 C5H10N+ 2 84.0808 -0.77 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 56.0494 15292111 15 + 84.0807 989161088 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016004.txt b/Eawag/MSBNK-Eawag-EQ10016004.txt new file mode 100644 index 00000000000..7913598cd40 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016004.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10016004 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.320 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-a7c282d6beae382a97df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.31 + 56.0494 C3H6N+ 1 56.0495 -0.67 + 84.0808 C5H10N+ 2 84.0808 -0.23 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0542 2921443.2 3 + 56.0494 40753060 42 + 84.0808 947616064 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016005.txt b/Eawag/MSBNK-Eawag-EQ10016005.txt new file mode 100644 index 00000000000..ade17bf4077 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016005.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10016005 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.320 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-71145aaf6c3bbabe3ad5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -1.01 + 56.0494 C3H6N+ 1 56.0495 -0.54 + 84.0807 C5H10N+ 2 84.0808 -0.59 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0542 9387210 12 + 56.0494 83399288 113 + 84.0807 730872896 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016006.txt b/Eawag/MSBNK-Eawag-EQ10016006.txt new file mode 100644 index 00000000000..74e8ab64097 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016006.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10016006 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.320 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-6751014db55d18b30334 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.32 + 56.0494 C3H6N+ 1 56.0495 -0.47 + 82.065 FH7N4+ 2 82.0649 1.09 + 84.0807 C5H10N+ 2 84.0808 -0.5 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.0542 17804304 29 + 56.0494 142352544 239 + 82.065 3998265.8 6 + 84.0807 594335424 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016007.txt b/Eawag/MSBNK-Eawag-EQ10016007.txt new file mode 100644 index 00000000000..a59c287d348 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016007.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10016007 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.320 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-053r-9000000000-cf32aa44c27a60bc577a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.53 + 56.0495 C3H6N+ 1 56.0495 -0.27 + 67.0542 C5H7+ 2 67.0542 -0.7 + 68.0494 C4H6N+ 1 68.0495 -0.48 + 69.0572 C4H7N+ 1 69.0573 -0.75 + 82.065 FH7N4+ 2 82.0649 1 + 84.0808 C5H10N+ 2 84.0808 -0.23 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 55.0542 29344542 108 + 56.0495 195781264 724 + 67.0542 14191857 52 + 68.0494 2203542.5 8 + 69.0572 5892220 21 + 82.065 2441194.8 9 + 84.0808 270003392 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016008.txt b/Eawag/MSBNK-Eawag-EQ10016008.txt new file mode 100644 index 00000000000..2ac1dc389b2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016008.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10016008 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.320 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-6b9cb3763fe05e185004 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0337 C3H4N+ 1 54.0338 -2.1 + 55.0542 C4H7+ 1 55.0542 0.24 + 56.0495 C3H6N+ 1 56.0495 -0.2 + 67.0542 C5H7+ 2 67.0542 -0.25 + 68.0495 C4H6N+ 1 68.0495 0.41 + 69.0574 C4H7N+ 1 69.0573 1.35 + 84.0808 C5H10N+ 2 84.0808 -0.14 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 54.0337 2324542 12 + 55.0542 28575520 156 + 56.0495 182310880 999 + 67.0542 11975406 65 + 68.0495 6335065.5 34 + 69.0574 9234935 50 + 84.0808 94007672 515 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016009.txt b/Eawag/MSBNK-Eawag-EQ10016009.txt new file mode 100644 index 00000000000..3420b16d833 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016009.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10016009 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.320 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-5741c25d0fe0cbfd818a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 0.44 + 55.0542 C4H7+ 1 55.0542 0.37 + 56.0494 C3H6N+ 1 56.0495 -0.47 + 67.0542 C5H7+ 2 67.0542 -0.48 + 68.0495 C4H6N+ 1 68.0495 0.98 + 69.0573 C4H7N+ 1 69.0573 0.36 + 84.0808 C5H10N+ 2 84.0808 0.68 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 54.0338 4646810 51 + 55.0542 9446515 104 + 56.0494 90000464 999 + 67.0542 5965657 66 + 68.0495 6195026 68 + 69.0573 5206666 57 + 84.0808 23634834 262 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016051.txt b/Eawag/MSBNK-Eawag-EQ10016051.txt new file mode 100644 index 00000000000..3934fe6f820 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016051.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10016051 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.309 min +MS$FOCUSED_ION: BASE_PEAK 323.1314 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0090000000-e3179009223fe0f52567 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.0411 C10H5FN- 1 158.0412 -0.41 + 296.1206 C17H15FN3O- 1 296.1205 0.42 + 323.1315 C18H16FN4O- 1 323.1314 0.55 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 158.0411 3931578.8 29 + 296.1206 131692552 999 + 323.1315 14434826 109 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016052.txt b/Eawag/MSBNK-Eawag-EQ10016052.txt new file mode 100644 index 00000000000..22e0d95faf7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016052.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10016052 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.309 min +MS$FOCUSED_ION: BASE_PEAK 323.1314 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0090000000-86918fa7a794dcb8e4c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.0413 C8H5FN- 1 134.0412 1.01 + 158.0411 C10H5FN- 1 158.0412 -0.41 + 185.052 C11H6FN2- 1 185.052 -0.04 + 212.039 C12H5FN2O- 2 212.0391 -0.43 + 296.1206 C17H15FN3O- 1 296.1205 0.42 + 323.1322 C18H16FN4O- 1 323.1314 2.54 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 134.0413 540218.3 4 + 158.0411 3560233.2 29 + 185.052 6277272.5 51 + 212.039 1172177.2 9 + 296.1206 120923848 999 + 323.1322 787358.1 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016053.txt b/Eawag/MSBNK-Eawag-EQ10016053.txt new file mode 100644 index 00000000000..975983b0ba2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016053.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10016053 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.309 min +MS$FOCUSED_ION: BASE_PEAK 323.1314 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000b-0980000000-98d3cdf4d92e673d52d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0253 C7H3FN- 1 120.0255 -1.49 + 127.0875 C6H11N2O- 1 127.0877 -1.32 + 134.0412 C8H5FN- 1 134.0412 0.44 + 158.041 C10H5FN- 1 158.0412 -0.7 + 168.025 C11H3FN- 1 168.0255 -2.98 + 183.0364 C11H4FN2- 1 183.0364 -0.07 + 184.0438 C11H5FN2- 1 184.0442 -2.46 + 185.052 C11H6FN2- 1 185.052 -0.04 + 212.0395 C12H5FN2O- 1 212.0391 1.51 + 213.0473 C12H6FN2O- 1 213.047 1.44 + 296.1206 C17H15FN3O- 1 296.1205 0.32 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 120.0253 728214.3 15 + 127.0875 921676.1 20 + 134.0412 1917051 41 + 158.041 5369913 116 + 168.025 1419046.6 30 + 183.0364 1387994.9 30 + 184.0438 422926.8 9 + 185.052 39133668 849 + 212.0395 2443662 53 + 213.0473 1019776.7 22 + 296.1206 45993744 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016054.txt b/Eawag/MSBNK-Eawag-EQ10016054.txt new file mode 100644 index 00000000000..0e74059e670 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016054.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10016054 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.309 min +MS$FOCUSED_ION: BASE_PEAK 323.1314 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-fee0fe119fbe95cb4b7e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0255 C7H3FN- 1 120.0255 -0.34 + 127.0875 C6H11N2O- 1 127.0877 -1.8 + 134.0411 C8H5FN- 1 134.0412 -0.13 + 144.0257 C9H3FN- 1 144.0255 1.26 + 157.0338 C10H4FN- 1 157.0333 2.97 + 158.0411 C10H5FN- 1 158.0412 -0.12 + 159.0366 C9H4FN2- 1 159.0364 1.27 + 165.046 C11H5N2- 1 165.0458 0.94 + 168.0254 C11H3FN- 1 168.0255 -0.71 + 183.0364 C11H4FN2- 1 183.0364 -0.23 + 184.044 C11H5FN2- 1 184.0442 -1.46 + 185.0521 C11H6FN2- 1 185.052 0.05 + 213.0468 C12H6FN2O- 2 213.047 -0.85 + 296.1206 C17H15FN3O- 1 296.1205 0.52 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 120.0255 688003.9 17 + 127.0875 647919.4 16 + 134.0411 2203064.2 56 + 144.0257 1276227.8 32 + 157.0338 584141.6 14 + 158.0411 8203313.5 210 + 159.0366 227636.7 5 + 165.046 657676.4 16 + 168.0254 1732385.5 44 + 183.0364 6944421.5 177 + 184.044 520636.4 13 + 185.0521 38993796 999 + 213.0468 566270.4 14 + 296.1206 4625697 118 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016055.txt b/Eawag/MSBNK-Eawag-EQ10016055.txt new file mode 100644 index 00000000000..707a1c0e7a5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016055.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10016055 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.309 min +MS$FOCUSED_ION: BASE_PEAK 323.1314 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-053i-0900000000-75562b8d0622da886faf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0257 C7H3FN- 1 120.0255 1.25 + 127.0881 C6H11N2O- 1 127.0877 3.36 + 134.0412 C8H5FN- 1 134.0412 0.44 + 138.0351 C10H4N- 2 138.0349 1.07 + 144.0254 C9H3FN- 1 144.0255 -0.65 + 157.0335 C10H4FN- 1 157.0333 1.22 + 158.0411 C10H5FN- 1 158.0412 -0.12 + 165.0455 C11H5N2- 1 165.0458 -2.2 + 168.0256 C11H3FN- 1 168.0255 0.38 + 183.0364 C11H4FN2- 1 183.0364 -0.15 + 185.052 C11H6FN2- 1 185.052 -0.28 + 213.0477 C12H6FN2O- 1 213.047 3.52 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 120.0257 740704.3 37 + 127.0881 319918.1 16 + 134.0412 2146776.2 108 + 138.0351 589332.8 29 + 144.0254 2306974.2 116 + 157.0335 1546847.5 78 + 158.0411 10479119 530 + 165.0455 1078723.1 54 + 168.0256 1851329.1 93 + 183.0364 13126059 664 + 185.052 19742266 999 + 213.0477 422358 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016056.txt b/Eawag/MSBNK-Eawag-EQ10016056.txt new file mode 100644 index 00000000000..260b4c23bf3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016056.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10016056 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.309 min +MS$FOCUSED_ION: BASE_PEAK 323.1314 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0900000000-0fad56a3e2040690befe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0254 C7H3FN- 1 120.0255 -0.6 + 134.041 C8H5FN- 1 134.0412 -0.93 + 137.0275 C10H3N- 2 137.0271 2.74 + 138.0351 C10H4N- 2 138.0349 1.18 + 144.0253 C9H3FN- 1 144.0255 -1.61 + 157.0331 C10H4FN- 1 157.0333 -1.4 + 158.0411 C10H5FN- 1 158.0412 -0.12 + 163.0309 C11H3N2- 2 163.0302 4.56 + 165.0453 C11H5N2- 1 165.0458 -2.94 + 168.0254 C11H3FN- 1 168.0255 -0.8 + 183.0365 C11H4FN2- 1 183.0364 0.35 + 185.052 C11H6FN2- 1 185.052 -0.04 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 120.0254 430448.8 27 + 134.041 1994757.6 125 + 137.0275 669053.6 42 + 138.0351 1499096 94 + 144.0253 1893538.9 119 + 157.0331 1525004.8 96 + 158.0411 8588768 541 + 163.0309 653169.4 41 + 165.0453 1196127.9 75 + 168.0254 1347541.6 85 + 183.0365 15836501 999 + 185.052 5707641 360 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016057.txt b/Eawag/MSBNK-Eawag-EQ10016057.txt new file mode 100644 index 00000000000..db196833b3a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016057.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10016057 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.309 min +MS$FOCUSED_ION: BASE_PEAK 323.1314 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01qi-0900000000-cf5fceb0e5d6d057e44a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 137.027 C10H3N- 2 137.0271 -0.71 + 138.0349 C10H4N- 2 138.0349 -0.15 + 144.0258 C9H3FN- 1 144.0255 2.21 + 156.0254 C10H3FN- 1 156.0255 -0.85 + 157.0335 C10H4FN- 1 157.0333 0.83 + 158.041 C10H5FN- 1 158.0412 -0.99 + 163.0303 C11H3N2- 1 163.0302 0.62 + 168.0256 C11H3FN- 1 168.0255 0.38 + 183.0364 C11H4FN2- 1 183.0364 0.02 + 185.0517 C11H6FN2- 1 185.052 -2.1 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 137.027 1739804 237 + 138.0349 1966985.5 268 + 144.0258 870250.2 118 + 156.0254 1248709.1 170 + 157.0335 425413.3 58 + 158.041 1798025.2 245 + 163.0303 4124538.2 562 + 168.0256 301631.9 41 + 183.0364 7326184.5 999 + 185.0517 258092.9 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016058.txt b/Eawag/MSBNK-Eawag-EQ10016058.txt new file mode 100644 index 00000000000..890988453b1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016058.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10016058 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.309 min +MS$FOCUSED_ION: BASE_PEAK 323.1314 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dr-1900000000-bf5c85b2bcf05717c5e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 2.43 + 64.0194 C4H2N- 1 64.0193 1.94 + 74.0039 C5N- 1 74.0036 4.25 + 98.004 C7N- 1 98.0036 3.94 + 111.0119 C8HN- 1 111.0114 4.17 + 136.0194 C10H2N- 2 136.0193 1.29 + 137.0272 C10H3N- 2 137.0271 0.74 + 138.035 C10H4N- 2 138.0349 0.85 + 156.0261 C10H3FN- 1 156.0255 4.04 + 163.0301 C11H3N2- 1 163.0302 -0.69 + 183.0371 C11H4FN2- 1 183.0364 3.6 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 50.0037 247925.5 86 + 64.0194 615861.3 214 + 74.0039 237480.4 82 + 98.004 559068.4 195 + 111.0119 335823.2 117 + 136.0194 1202388.1 419 + 137.0272 395331 137 + 138.035 809546.6 282 + 156.0261 1255372.9 438 + 163.0301 2862185 999 + 183.0371 914887.3 319 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016059.txt b/Eawag/MSBNK-Eawag-EQ10016059.txt new file mode 100644 index 00000000000..aad710df225 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016059.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10016059 +RECORD_TITLE: BI-2054; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100160 +CH$NAME: BI-2054 +CH$NAME: (2R)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17+/m0/s1 +CH$LINK: PUBCHEM CID:171348127 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-DOTOQJQBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.309 min +MS$FOCUSED_ION: BASE_PEAK 323.1314 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dr-7900000000-eec7d02f433b2b2cf6ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0037 C3N- 1 50.0036 0.68 + 64.0194 C4H2N- 1 64.0193 1.82 + 74.0037 C5N- 1 74.0036 0.85 + 98.0036 C7N- 1 98.0036 -0.03 + 111.0117 C8HN- 2 111.0114 2.04 + 136.019 C10H2N- 2 136.0193 -2.08 + 156.0263 C10H3FN- 1 156.0255 4.83 + 163.0299 C11H3N2- 1 163.0302 -1.62 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 50.0037 333034.7 328 + 64.0194 676948.3 667 + 74.0037 550907.2 542 + 98.0036 357372.7 352 + 111.0117 297728.8 293 + 136.019 1013556.8 999 + 156.0263 394025.7 388 + 163.0299 482637 475 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016101.txt b/Eawag/MSBNK-Eawag-EQ10016101.txt new file mode 100644 index 00000000000..5bb7cd2be15 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016101.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10016101 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.461 min +MS$FOCUSED_ION: BASE_PEAK 528.146 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1465 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000090000-c0c71fd3ef2cdd78b1b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.0655 C6H8N+ 1 94.0651 4.16 + 139.0861 C2H10FN5O+ 2 139.0864 -1.87 + 140.0707 C7H10NO2+ 2 140.0706 0.91 + 146.0348 C7H4N3O+ 2 146.0349 -0.85 + 284.1143 C3H16F6N5O3+ 9 284.1152 -3.07 + 322.1024 C15H13F3N4O+ 5 322.1036 -3.87 + 456.1489 C22H20F6N3O+ 1 456.1505 -3.58 + 484.1577 C22H20F6N5O+ 1 484.1567 2.2 + 528.1465 C23H20F6N5O3+ 1 528.1465 0.04 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 94.0655 369578.5 2 + 139.0861 1480625.9 9 + 140.0707 375225.1 2 + 146.0348 7219414 44 + 284.1143 12998363 79 + 322.1024 448923.9 2 + 456.1489 1881432.2 11 + 484.1577 3700018.5 22 + 528.1465 162997408 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016102.txt b/Eawag/MSBNK-Eawag-EQ10016102.txt new file mode 100644 index 00000000000..2fa16e4f6d9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016102.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10016102 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.461 min +MS$FOCUSED_ION: BASE_PEAK 528.146 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1465 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-002b-0931010000-953b3fc6099eeea6cdcd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 2 67.0542 -0.7 + 68.0495 C4H6N+ 1 68.0495 0.19 + 79.054 CH6FN3+ 2 79.054 -0.29 + 82.0649 FH7N4+ 2 82.0649 -0.12 + 90.0339 C6H4N+ 2 90.0338 1.36 + 94.0652 C6H8N+ 2 94.0651 0.83 + 95.0727 C6H9N+ 2 95.073 -2.29 + 118.0287 C7H4NO+ 2 118.0287 -0.27 + 139.0865 C2H10FN5O+ 2 139.0864 0.66 + 140.0706 C7H10NO2+ 2 140.0706 -0.29 + 146.0347 C7H4N3O+ 2 146.0349 -1.06 + 163.061 C7H7N4O+ 3 163.0614 -2.48 + 227.0289 C12H3F2N3+ 3 227.029 -0.18 + 228.0327 C7H4F2N5O2+ 6 228.0328 -0.33 + 284.1139 C3H16F6N5O3+ 7 284.1152 -4.35 + 322.1023 C15H13F3N4O+ 5 322.1036 -3.96 + 346.0768 C15H10F6N3+ 3 346.0773 -1.47 + 372.0567 C16H8F6N3O+ 5 372.0566 0.14 + 484.1568 C22H20F6N5O+ 1 484.1567 0.37 + 528.1461 C23H20F6N5O3+ 1 528.1465 -0.66 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 67.0542 857172.1 9 + 68.0495 408720.4 4 + 79.054 967973.9 10 + 82.0649 1255516.9 14 + 90.0339 477525.2 5 + 94.0652 2714132.8 30 + 95.0727 1288390.1 14 + 118.0287 6661480.5 75 + 139.0865 3120822.2 35 + 140.0706 1119362.9 12 + 146.0347 88075024 999 + 163.061 1449386.9 16 + 227.0289 35767816 405 + 228.0327 384257.8 4 + 284.1139 8358595 94 + 322.1023 9938470 112 + 346.0768 988073.4 11 + 372.0567 9268112 105 + 484.1568 3302835.5 37 + 528.1461 12556384 142 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016103.txt b/Eawag/MSBNK-Eawag-EQ10016103.txt new file mode 100644 index 00000000000..ee0cc7abbd3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016103.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10016103 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.461 min +MS$FOCUSED_ION: BASE_PEAK 528.146 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1465 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004j-2981000000-2a548c9f1ab68ecd9546 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.023 C5H3+ 2 63.0229 0.92 + 67.0541 C5H7+ 2 67.0542 -1.16 + 68.0495 C4H6N+ 1 68.0495 -0.26 + 79.0541 CH6FN3+ 2 79.054 0.87 + 80.0494 C5H6N+ 2 80.0495 -1.18 + 90.0339 C6H4N+ 2 90.0338 0.85 + 92.0492 CH5FN4+ 2 92.0493 -1.33 + 94.0651 C6H8N+ 2 94.0651 -0.63 + 95.0734 C6H9N+ 1 95.073 4.29 + 96.0808 C6H10N+ 2 96.0808 -0.03 + 118.0287 C7H4NO+ 2 118.0287 -0.27 + 146.0348 C7H4N3O+ 2 146.0349 -0.85 + 163.0613 C7H7N4O+ 2 163.0614 -0.8 + 227.029 C12H3F2N3+ 3 227.029 0.02 + 228.0323 C7H4F2N5O2+ 7 228.0328 -2.07 + 322.1025 C15H13F3N4O+ 5 322.1036 -3.39 + 346.0767 C15H10F6N3+ 3 346.0773 -1.91 + 372.0565 C16H8F6N3O+ 5 372.0566 -0.19 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 63.023 521456.6 5 + 67.0541 2177634.2 24 + 68.0495 924510.2 10 + 79.0541 1811480 20 + 80.0494 1102307.5 12 + 90.0339 2808273.2 31 + 92.0492 406073 4 + 94.0651 3567034.2 39 + 95.0734 1616440.8 18 + 96.0808 6866099 76 + 118.0287 24403848 273 + 146.0348 71022512 796 + 163.0613 988237 11 + 227.029 89109496 999 + 228.0323 2587329 29 + 322.1025 4579002.5 51 + 346.0767 504489.9 5 + 372.0565 7493501.5 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016104.txt b/Eawag/MSBNK-Eawag-EQ10016104.txt new file mode 100644 index 00000000000..f676144e0ea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016104.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Eawag-EQ10016104 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.461 min +MS$FOCUSED_ION: BASE_PEAK 528.146 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1465 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kb-3900000000-c9b51097eb8a4d70296a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 2 63.0229 -0.9 + 65.0385 C5H5+ 2 65.0386 -1.32 + 67.0542 C5H7+ 2 67.0542 -0.59 + 68.0493 C4H6N+ 1 68.0495 -2.72 + 80.0495 C5H6N+ 2 80.0495 -0.22 + 81.0334 C5H5O+ 2 81.0335 -0.86 + 81.0569 FH6N4+ 2 81.0571 -2.23 + 90.0337 C6H4N+ 2 90.0338 -0.85 + 92.0494 C6H6N+ 2 92.0495 -1.01 + 94.065 C6H8N+ 2 94.0651 -0.95 + 95.0728 C6H9N+ 2 95.073 -1.17 + 96.0808 C6H10N+ 2 96.0808 0.37 + 118.0288 C7H4NO+ 2 118.0287 0.37 + 118.0395 C6H4N3+ 2 118.04 -4.17 + 146.0347 C7H4N3O+ 2 146.0349 -1.17 + 177.0321 C11H3N3+ 3 177.0321 -0.35 + 205.0276 C9H5F4O+ 7 205.0271 2.28 + 207.0226 C4H3F6N3+ 4 207.0226 0.14 + 228.032 C7H4F2N5O2+ 7 228.0328 -3.27 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 63.0229 1695671.1 47 + 65.0385 349370.2 9 + 67.0542 2393939 66 + 68.0493 1221619.4 34 + 80.0495 1320701 36 + 81.0334 1164727.2 32 + 81.0569 579933.5 16 + 90.0337 10127843 282 + 92.0494 1012758.1 28 + 94.065 3068812.8 85 + 95.0728 1040389.6 29 + 96.0808 3740360 104 + 118.0288 32583756 910 + 118.0395 2436291.8 68 + 146.0347 35760688 999 + 177.0321 5416959 151 + 205.0276 460957.1 12 + 207.0226 2895821.5 80 + 228.032 1801371.1 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016105.txt b/Eawag/MSBNK-Eawag-EQ10016105.txt new file mode 100644 index 00000000000..f060e81ec4f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016105.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10016105 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.461 min +MS$FOCUSED_ION: BASE_PEAK 528.146 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1465 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-4690000000-b149ca482972d030aff0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 2 63.0229 -0.35 + 65.0386 C5H5+ 2 65.0386 1.02 + 68.0494 C4H6N+ 1 68.0495 -1.38 + 79.0541 CH6FN3+ 2 79.054 0.87 + 81.0337 C5H5O+ 1 81.0335 3 + 81.0571 FH6N4+ 2 81.0571 -0.06 + 82.065 FH7N4+ 2 82.0649 1.09 + 90.0338 C6H4N+ 2 90.0338 -0.59 + 92.0494 C6H6N+ 2 92.0495 -0.52 + 94.0651 C6H8N+ 2 94.0651 0.02 + 96.0807 C6H10N+ 2 96.0808 -0.58 + 118.0289 C7H4NO+ 2 118.0287 1.02 + 118.0397 C6H4N3+ 2 118.04 -2.62 + 127.0353 C7H5F2+ 2 127.0354 -0.56 + 138.0278 C8H4F2+ 3 138.0276 1.84 + 146.0345 C7H4N3O+ 2 146.0349 -2.53 + 146.0462 C3H6F4N2+ 2 146.0462 0.31 + 158.0336 C3H4F4N3+ 2 158.0336 -0.11 + 163.0167 C7H3F4+ 3 163.0165 0.93 + 187.0164 C12HN3+ 3 187.0165 -0.37 + 205.0271 C9H5F4O+ 4 205.0271 0.12 + 207.0226 C4H3F6N3+ 4 207.0226 0.14 + 227.029 C12H3F2N3+ 3 227.029 0.02 + 228.0327 C7H4F2N5O2+ 6 228.0328 -0.26 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 63.0229 5462657.5 79 + 65.0386 716080.8 10 + 68.0494 1382304.4 20 + 79.0541 1169462.8 17 + 81.0337 1975425.6 28 + 81.0571 810683.2 11 + 82.065 1103672 16 + 90.0338 18353880 267 + 92.0494 491429.7 7 + 94.0651 2472858 36 + 96.0807 1487658.6 21 + 118.0289 22167970 323 + 118.0397 3469991 50 + 127.0353 942199.6 13 + 138.0278 1893394.8 27 + 146.0345 13318644 194 + 146.0462 1148930.4 16 + 158.0336 4534659.5 66 + 163.0167 403273.8 5 + 187.0164 7010241 102 + 205.0271 517463.1 7 + 207.0226 9263792 135 + 227.029 68470448 999 + 228.0327 1291933.5 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016106.txt b/Eawag/MSBNK-Eawag-EQ10016106.txt new file mode 100644 index 00000000000..8a04737b1ff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016106.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10016106 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.461 min +MS$FOCUSED_ION: BASE_PEAK 528.146 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1465 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004u-9740000000-4b63d8a7c6994fc98a38 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0151 C5H2+ 2 62.0151 -0.73 + 63.0229 C5H3+ 2 63.0229 -0.71 + 65.0385 C5H5+ 2 65.0386 -0.85 + 67.0415 C4H5N+ 1 67.0417 -2.37 + 67.0542 C5H7+ 2 67.0542 -1.05 + 68.0492 C4H6N+ 1 68.0495 -3.62 + 68.9945 CF3+ 1 68.9947 -2.82 + 77.0386 C6H5+ 2 77.0386 -0.31 + 79.054 CH6FN3+ 2 79.054 0.2 + 81.0333 C5H5O+ 2 81.0335 -2.65 + 81.0573 C5H7N+ 2 81.0573 0.39 + 82.0649 FH7N4+ 2 82.0649 -0.3 + 90.0337 C6H4N+ 2 90.0338 -0.85 + 92.0493 CH5FN4+ 2 92.0493 0.41 + 94.0649 C6H8N+ 2 94.0651 -2.66 + 95.0488 CH6FN3O+ 2 95.0489 -1.41 + 96.0807 C6H10N+ 2 96.0808 -0.9 + 118.0397 C6H4N3+ 2 118.04 -2.24 + 127.0353 C7H5F2+ 2 127.0354 -0.44 + 146.0346 C7H4N3O+ 2 146.0349 -1.9 + 146.0465 C3H6F4N2+ 2 146.0462 2.19 + 157.0253 C3H3F4N3+ 2 157.0258 -3.04 + 158.0336 C3H4F4N3+ 2 158.0336 0.27 + 163.0167 C7H3F4+ 3 163.0165 0.83 + 187.0164 C12HN3+ 3 187.0165 -0.7 + 227.0289 C12H3F2N3+ 3 227.029 -0.05 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 62.0151 481093.6 16 + 63.0229 12491921 431 + 65.0385 1238413.4 42 + 67.0415 716593.7 24 + 67.0542 1792468.9 61 + 68.0492 1672328.9 57 + 68.9945 664575.6 22 + 77.0386 785318.8 27 + 79.054 789631.6 27 + 81.0333 2218252 76 + 81.0573 821898.2 28 + 82.0649 836668.4 28 + 90.0337 23591708 815 + 92.0493 620949.5 21 + 94.0649 2169203.2 74 + 95.0488 456330.9 15 + 96.0807 965229.8 33 + 118.0397 3755432.5 129 + 127.0353 6226563.5 215 + 146.0346 4234393.5 146 + 146.0465 1351093.2 46 + 157.0253 924038.8 31 + 158.0336 9348017 323 + 163.0167 725273 25 + 187.0164 19915554 688 + 227.0289 28895440 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016107.txt b/Eawag/MSBNK-Eawag-EQ10016107.txt new file mode 100644 index 00000000000..92e15f04071 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016107.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10016107 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.461 min +MS$FOCUSED_ION: BASE_PEAK 528.146 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1465 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-6900000000-7b568e1279e7dd4fac99 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0151 C5H2+ 2 62.0151 -0.61 + 63.0229 C5H3+ 2 63.0229 -0.59 + 64.0181 C4H2N+ 1 64.0182 -0.53 + 65.0386 C5H5+ 2 65.0386 0.56 + 67.0416 C4H5N+ 1 67.0417 -0.55 + 67.0543 C5H7+ 2 67.0542 1.23 + 68.0496 C4H6N+ 1 68.0495 1.54 + 68.9946 CF3+ 1 68.9947 -0.94 + 75.0043 C3HF2+ 1 75.0041 2.41 + 77.0387 C6H5+ 2 77.0386 0.98 + 80.0494 C5H6N+ 2 80.0495 -1.08 + 81.0335 C5H5O+ 2 81.0335 0.08 + 81.0575 C5H7N+ 2 81.0573 2.18 + 82.065 FH7N4+ 2 82.0649 1.19 + 87.0229 C7H3+ 2 87.0229 0.11 + 89.0384 C2H4FN3+ 2 89.0384 0.71 + 90.0338 C6H4N+ 2 90.0338 -0.59 + 94.0651 C6H8N+ 2 94.0651 0.02 + 95.0489 CH6FN3O+ 2 95.0489 -0.77 + 99.0041 C5HF2+ 2 99.0041 0.43 + 101.0198 C5H3F2+ 2 101.0197 1.13 + 108.0369 C7H5F+ 2 108.037 -0.68 + 113.0004 C3HF4+ 1 113.0009 -4.25 + 118.0288 C7H4NO+ 2 118.0287 0.25 + 118.0399 C6H4N3+ 2 118.04 -0.75 + 127.0353 C7H5F2+ 2 127.0354 -0.5 + 132.0184 C6H3F3+ 2 132.0181 1.7 + 137.0196 C3H2F3N3+ 2 137.0195 0.63 + 143.0106 C7H2F3+ 2 143.0103 1.88 + 165.0256 C8H3F2N2+ 2 165.0259 -1.42 + 167.0108 C9H2F3+ 5 167.0103 3.11 + 177.0321 C11H3N3+ 3 177.0321 -0.35 + 187.0164 C12HN3+ 3 187.0165 -0.46 + 207.0226 C4H3F6N3+ 4 207.0226 0.36 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 62.0151 1570515.4 47 + 63.0229 25948980 779 + 64.0181 726164.2 21 + 65.0386 1390006.5 41 + 67.0416 445744.9 13 + 67.0543 1172058.2 35 + 68.0496 1196393 35 + 68.9946 2136142.5 64 + 75.0043 1405291.4 42 + 77.0387 1112834.2 33 + 80.0494 1507252.4 45 + 81.0335 1127579.1 33 + 81.0575 701107.3 21 + 82.065 367330.2 11 + 87.0229 1361532.6 40 + 89.0384 1595951.5 47 + 90.0338 16206271 486 + 94.0651 1325195.8 39 + 95.0489 881527.7 26 + 99.0041 951445.6 28 + 101.0198 662715.9 19 + 108.0369 2657516 79 + 113.0004 783286.1 23 + 118.0288 2106792.5 63 + 118.0399 1110489 33 + 127.0353 33246646 999 + 132.0184 1376047.1 41 + 137.0196 1973721 59 + 143.0106 457499.5 13 + 165.0256 1568792.6 47 + 167.0108 2071407.6 62 + 177.0321 22702624 682 + 187.0164 20743438 623 + 207.0226 2250730.2 67 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016108.txt b/Eawag/MSBNK-Eawag-EQ10016108.txt new file mode 100644 index 00000000000..8acbb229786 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016108.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Eawag-EQ10016108 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.461 min +MS$FOCUSED_ION: BASE_PEAK 528.146 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1465 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ti-8900000000-f728ad2bb973d6c22200 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0136 C3H2F+ 1 57.0135 1.87 + 61.0074 C5H+ 2 61.0073 1.62 + 62.0151 C5H2+ 2 62.0151 -0.3 + 63.0229 C5H3+ 2 63.0229 -0.53 + 64.0182 C4H2N+ 1 64.0182 0.78 + 65.0386 C5H5+ 2 65.0386 0.56 + 67.0419 C4H5N+ 1 67.0417 2.98 + 67.0542 C5H7+ 2 67.0542 -0.02 + 68.0495 C4H6N+ 1 68.0495 -0.26 + 68.9946 CF3+ 1 68.9947 -0.17 + 74.0151 C6H2+ 2 74.0151 -0.59 + 75.0041 C3HF2+ 1 75.0041 0.37 + 77.0198 C3H3F2+ 1 77.0197 1.36 + 77.0384 C6H5+ 2 77.0386 -1.79 + 80.0494 C5H6N+ 2 80.0495 -0.89 + 81.0135 C5H2F+ 2 81.0135 -0.04 + 83.0292 C5H4F+ 2 83.0292 0.32 + 86.015 C7H2+ 2 86.0151 -1.09 + 87.0229 C7H3+ 2 87.0229 -0.25 + 88.0119 C4H2F2+ 1 88.0119 -0.04 + 88.0307 C7H4+ 2 88.0308 -0.98 + 90.0338 C6H4N+ 2 90.0338 -0.51 + 94.0652 C6H8N+ 2 94.0651 0.67 + 95.0491 C6H7O+ 2 95.0491 -0.55 + 99.0041 C5HF2+ 2 99.0041 -0.19 + 107.0292 C7H4F+ 2 107.0292 0.02 + 108.0372 C7H5F+ 2 108.037 1.94 + 113.001 C3HF4+ 1 113.0009 1.02 + 114.0275 CH3F3N3+ 2 114.0274 1.24 + 117.0136 C8H2F+ 3 117.0135 1.23 + 123.0034 C2F3N3+ 1 123.0039 -3.65 + 125.02 C7H3F2+ 2 125.0197 2.4 + 127.0353 C7H5F2+ 2 127.0354 -0.44 + 132.0181 C6H3F3+ 2 132.0181 0.08 + 137.0196 C3H2F3N3+ 2 137.0195 0.18 + 138.0275 C8H4F2+ 2 138.0276 -0.59 + 156.0184 C8H3F3+ 3 156.0181 2 + 157.0257 C3H3F4N3+ 2 157.0258 -0.52 + 158.0337 C3H4F4N3+ 2 158.0336 0.56 + 165.0261 C8H3F2N2+ 3 165.0259 1.36 + 167.0101 C4HF4N3+ 2 167.0101 0.01 + 177.0321 C11H3N3+ 3 177.0321 -0.27 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 57.0136 882540.2 27 + 61.0074 727453.1 22 + 62.0151 5117720.5 161 + 63.0229 29101634 919 + 64.0182 1392365.9 43 + 65.0386 964213.7 30 + 67.0419 606278.8 19 + 67.0542 565094.7 17 + 68.0495 1007798.1 31 + 68.9946 4789200.5 151 + 74.0151 846193.9 26 + 75.0041 3880093.8 122 + 77.0198 763837.4 24 + 77.0384 1490861.1 47 + 80.0494 1688982.1 53 + 81.0135 1439557.9 45 + 83.0292 620507.8 19 + 86.015 611357.8 19 + 87.0229 8058659.5 254 + 88.0119 1470651.8 46 + 88.0307 894638.8 28 + 90.0338 5639659.5 178 + 94.0652 561162.2 17 + 95.0491 901723.9 28 + 99.0041 2538214.5 80 + 107.0292 12219295 386 + 108.0372 4895788 154 + 113.001 1409578 44 + 114.0275 567546.7 17 + 117.0136 1464969.5 46 + 123.0034 418972.5 13 + 125.02 906857.6 28 + 127.0353 31619558 999 + 132.0181 1365798.6 43 + 137.0196 3367479.5 106 + 138.0275 10925442 345 + 156.0184 1418564.5 44 + 157.0257 2154719.2 68 + 158.0337 1485936.4 46 + 165.0261 1297934.5 41 + 167.0101 2646242.2 83 + 177.0321 2851623.5 90 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016109.txt b/Eawag/MSBNK-Eawag-EQ10016109.txt new file mode 100644 index 00000000000..0d3da70f09a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016109.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Eawag-EQ10016109 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-560 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.461 min +MS$FOCUSED_ION: BASE_PEAK 528.146 +MS$FOCUSED_ION: PRECURSOR_M/Z 528.1465 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-08fr-9300000000-aafafff28be38dd1acbe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0135 C3H2F+ 1 57.0135 0.33 + 61.0073 C5H+ 2 61.0073 1 + 62.015 C5H2+ 2 62.0151 -0.86 + 63.0229 C5H3+ 2 63.0229 -0.47 + 64.0182 C4H2N+ 1 64.0182 1.14 + 65.0386 C5H5+ 2 65.0386 -0.38 + 68.0496 C4H6N+ 1 68.0495 1.54 + 68.9946 CF3+ 1 68.9947 -0.28 + 74.0151 C6H2+ 2 74.0151 0.13 + 75.004 C3HF2+ 1 75.0041 -0.44 + 77.0197 C3H3F2+ 1 77.0197 -1.01 + 77.0384 C6H5+ 2 77.0386 -1.89 + 80.0495 C5H6N+ 2 80.0495 0.64 + 81.0135 C5H2F+ 2 81.0135 -0.61 + 83.0294 C5H4F+ 2 83.0292 2.43 + 86.0152 C7H2+ 2 86.0151 1.57 + 87.0229 C7H3+ 2 87.0229 -0.25 + 88.0121 C4H2F2+ 1 88.0119 2.13 + 88.0307 C7H4+ 2 88.0308 -0.46 + 89.0384 C2H4FN3+ 2 89.0384 0.2 + 90.0339 C6H4N+ 2 90.0338 1.27 + 92.9946 C3F3+ 1 92.9947 -0.71 + 95.0491 C6H7O+ 2 95.0491 -0.06 + 99.0041 C5HF2+ 2 99.0041 0.66 + 99.0229 C3H2FN3+ 3 99.0227 1.76 + 101.0196 C5H3F2+ 2 101.0197 -0.83 + 107.0291 C7H4F+ 2 107.0292 -0.2 + 108.0371 C7H5F+ 2 108.037 1.51 + 111.004 CF3N3+ 2 111.0039 0.76 + 113.001 C3HF4+ 1 113.0009 1.22 + 114.0276 CH3F3N3+ 2 114.0274 1.71 + 117.0136 C8H2F+ 3 117.0135 1.04 + 123.0039 C2F3N3+ 2 123.0039 -0.12 + 125.0197 C7H3F2+ 2 125.0197 -0.35 + 132.0183 C6H3F3+ 2 132.0181 0.89 + 138.0276 C8H4F2+ 2 138.0276 0.18 + 156.0182 C8H3F3+ 2 156.0181 0.24 + 167.0106 C9H2F3+ 3 167.0103 1.47 + 187.0157 C12HN3+ 3 187.0165 -4.45 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 57.0135 3371722 130 + 61.0073 2051724.9 79 + 62.015 9430427 365 + 63.0229 25767906 999 + 64.0182 1421527.9 55 + 65.0386 886477.1 34 + 68.0496 646517.2 25 + 68.9946 5431104.5 210 + 74.0151 1673083.8 64 + 75.004 5993653.5 232 + 77.0197 912143.4 35 + 77.0384 1489137.8 57 + 80.0495 891810 34 + 81.0135 3733152.5 144 + 83.0294 940908.2 36 + 86.0152 2322550.8 90 + 87.0229 11801402 457 + 88.0121 2394518.8 92 + 88.0307 1035104.8 40 + 89.0384 2198515.8 85 + 90.0339 1238559.2 48 + 92.9946 399036 15 + 95.0491 1148498.5 44 + 99.0041 3243551.8 125 + 99.0229 907654.2 35 + 101.0196 5164342 200 + 107.0291 17163502 665 + 108.0371 2052424.2 79 + 111.004 535827.2 20 + 113.001 853084.8 33 + 114.0276 552862.6 21 + 117.0136 989444.4 38 + 123.0039 516285.3 20 + 125.0197 1219695.9 47 + 132.0183 970523.4 37 + 138.0276 4352870 168 + 156.0182 1074692 41 + 167.0106 895316.2 34 + 187.0157 496115.7 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016151.txt b/Eawag/MSBNK-Eawag-EQ10016151.txt new file mode 100644 index 00000000000..f41ed1c122f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016151.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-Eawag-EQ10016151 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-558 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.471 min +MS$FOCUSED_ION: BASE_PEAK 526.1319 +MS$FOCUSED_ION: PRECURSOR_M/Z 526.1319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000090000-2e85235e75e24ff08ee0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 526.1321 C23H18F6N5O3- 1 526.1319 0.26 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 526.1321 253158752 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016152.txt b/Eawag/MSBNK-Eawag-EQ10016152.txt new file mode 100644 index 00000000000..deb698d232f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016152.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10016152 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-558 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.471 min +MS$FOCUSED_ION: BASE_PEAK 526.1319 +MS$FOCUSED_ION: PRECURSOR_M/Z 526.1319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-0000090000-932c66252e4ba1d60ca1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9957 CF3- 1 68.9958 -0.35 + 102.0352 C7H4N- 1 102.0349 3.05 + 120.0456 C7H6NO- 2 120.0455 1.2 + 238.0101 C17HFN- 5 238.0099 0.85 + 246.0538 C14H7F3N- 5 246.0536 0.88 + 254.105 C10H14F4N2O- 7 254.1048 0.69 + 256.1208 C10H16F4N2O- 7 256.1204 1.6 + 284.1153 C11H16F4N2O2- 9 284.1153 -0.05 + 289.0454 C17H5F2N3- 3 289.0457 -1.21 + 316.0565 C18H6F2N4- 5 316.0566 -0.45 + 414.1231 C22H16F4N3O- 2 414.1235 -0.86 + 454.1367 C22H18F6N3O- 1 454.136 1.61 + 526.1321 C23H18F6N5O3- 1 526.1319 0.26 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 68.9957 1584388.6 8 + 102.0352 423889.6 2 + 120.0456 745428.8 4 + 238.0101 1094739.2 5 + 246.0538 2626942.8 14 + 254.105 886940.4 4 + 256.1208 1506403.5 8 + 284.1153 964746.9 5 + 289.0454 1711849.1 9 + 316.0565 3798368.2 20 + 414.1231 5179829.5 27 + 454.1367 6440720 34 + 526.1321 185428672 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016153.txt b/Eawag/MSBNK-Eawag-EQ10016153.txt new file mode 100644 index 00000000000..feb86f06a8b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016153.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10016153 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-558 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.471 min +MS$FOCUSED_ION: BASE_PEAK 526.1319 +MS$FOCUSED_ION: PRECURSOR_M/Z 526.1319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0h03-3390130000-96fd9836d9de8922c64e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9958 CF3- 1 68.9958 0.2 + 89.0272 C6H3N- 2 89.0271 1.49 + 90.0349 C6H4N- 2 90.0349 -0.27 + 102.0349 C7H4N- 2 102.0349 -0.46 + 118.041 C6H4N3- 2 118.0411 -0.23 + 120.0455 C7H6NO- 2 120.0455 0.25 + 161.0469 C4H7F4NO- 2 161.0469 0.15 + 173.0471 C5H7F4NO- 3 173.0469 1.09 + 213.0144 C11HF2N3- 3 213.0144 0.01 + 223.0194 C17H3O- 7 223.0189 2.24 + 226.0986 C13H13F3- 6 226.0975 5 + 238.01 C17HFN- 5 238.0099 0.47 + 246.054 C14H7F3N- 5 246.0536 1.62 + 254.1048 C10H14F4N2O- 7 254.1048 0.09 + 256.1205 C10H16F4N2O- 8 256.1204 0.41 + 269.0405 C14H5F2N3O- 8 269.0406 -0.38 + 276.0441 C10H5F5N4- 6 276.044 0.26 + 284.1157 C11H16F4N2O2- 7 284.1153 1.24 + 289.0456 C17H5F2N3- 5 289.0457 -0.26 + 414.1237 C22H16F4N3O- 2 414.1235 0.47 + 454.1376 C22H18F6N3O- 1 454.136 3.62 + 526.1319 C23H18F6N5O3- 1 526.1319 0.03 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 68.9958 2718221.2 141 + 89.0272 675126.9 35 + 90.0349 16210013 843 + 102.0349 1890509.5 98 + 118.041 9171134 477 + 120.0455 1503655.8 78 + 161.0469 2905110 151 + 173.0471 3189181.2 165 + 213.0144 9076531 472 + 223.0194 542973.8 28 + 226.0986 543227.1 28 + 238.01 2775939.2 144 + 246.054 2650867.8 137 + 254.1048 14543306 756 + 256.1205 7600503 395 + 269.0405 524089.7 27 + 276.0441 2625825.2 136 + 284.1157 3721298.2 193 + 289.0456 1690638.1 87 + 414.1237 4041765.8 210 + 454.1376 1328790.2 69 + 526.1319 19193098 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016154.txt b/Eawag/MSBNK-Eawag-EQ10016154.txt new file mode 100644 index 00000000000..0f11aeb572e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016154.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10016154 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-558 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.471 min +MS$FOCUSED_ION: BASE_PEAK 526.1319 +MS$FOCUSED_ION: PRECURSOR_M/Z 526.1319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9880000000-40d80e0cbd3155698529 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9957 CF3- 1 68.9958 -1.46 + 89.0272 C6H3N- 2 89.0271 0.64 + 90.0349 C6H4N- 2 90.0349 -0.36 + 102.035 C7H4N- 2 102.0349 0.43 + 105.0219 CH2FN4O- 2 105.0218 0.38 + 117.0226 C4H4FNO2- 2 117.0232 -4.83 + 117.0331 C6H3N3- 2 117.0332 -1.54 + 118.0411 C6H4N3- 2 118.0411 -0.17 + 133.0408 C7H5N2O- 2 133.0407 0.59 + 143.0367 C4H5F4N- 2 143.0364 2.47 + 145.0279 C7H3N3O- 2 145.0282 -2.04 + 145.0408 C8H5N2O- 3 145.0407 0.67 + 161.047 C4H7F4NO- 2 161.0469 0.43 + 173.0469 C5H7F4NO- 3 173.0469 -0.06 + 203.0119 C4H2F5N3O- 5 203.0124 -2.43 + 213.0144 C11HF2N3- 3 213.0144 0.08 + 223.0197 C17H3O- 6 223.0189 3.54 + 226.0975 C13H13F3- 5 226.0975 0.21 + 227.0941 C9H13F4NO- 7 227.0939 0.77 + 238.0099 C17HFN- 5 238.0099 0.28 + 254.1048 C10H14F4N2O- 7 254.1048 -0.03 + 256.1199 C5H15F5N5O- 5 256.1202 -1.31 + 276.0435 C10H5F5N4- 3 276.044 -1.73 + 316.056 C18H6F2N4- 3 316.0566 -1.89 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 68.9957 832452.1 21 + 89.0272 1271348.1 32 + 90.0349 39058516 999 + 102.035 667120.4 17 + 105.0219 350531 8 + 117.0226 641021.1 16 + 117.0331 3911377.5 100 + 118.0411 13113295 335 + 133.0408 773273.7 19 + 143.0367 500167.1 12 + 145.0279 466729.8 11 + 145.0408 344036.1 8 + 161.047 6525336.5 166 + 173.0469 9522050 243 + 203.0119 624304.6 15 + 213.0144 11692392 299 + 223.0197 561738.6 14 + 226.0975 903697.4 23 + 227.0941 2132512.5 54 + 238.0099 790507.4 20 + 254.1048 18456398 472 + 256.1199 3045950 77 + 276.0435 746771.9 19 + 316.056 602813.3 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016155.txt b/Eawag/MSBNK-Eawag-EQ10016155.txt new file mode 100644 index 00000000000..a3c37b4e13a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016155.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10016155 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-558 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.471 min +MS$FOCUSED_ION: BASE_PEAK 526.1319 +MS$FOCUSED_ION: PRECURSOR_M/Z 526.1319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9520000000-00edf74ce09b4c0ac2be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.019 C4H2N- 1 64.0193 -4.61 + 89.0272 C6H3N- 2 89.0271 1.66 + 90.0349 C6H4N- 2 90.0349 -0.36 + 92.0141 C5H2NO- 2 92.0142 -0.95 + 105.0218 CH2FN4O- 2 105.0218 -0.2 + 115.0301 C7H3N2- 2 115.0302 -1 + 117.0226 C4H4FNO2- 1 117.0232 -4.44 + 117.0332 C6H3N3- 2 117.0332 -0.11 + 118.0411 C6H4N3- 2 118.0411 -0.11 + 131.049 C4H7F4- 2 131.0489 0.34 + 132.0323 C2H3FN5O- 2 132.0327 -2.75 + 133.0408 C7H5N2O- 2 133.0407 0.7 + 143.0361 C7H3N4- 2 143.0363 -1.72 + 145.0278 C7H3N3O- 2 145.0282 -2.46 + 145.0409 C8H5N2O- 3 145.0407 1.41 + 193.0085 C16H- 6 193.0084 0.72 + 213.0144 C11HF2N3- 3 213.0144 0.08 + 226.0972 C13H13F3- 2 226.0975 -1.21 + 227.0941 C9H13F4NO- 7 227.0939 1.18 + 254.105 C10H14F4N2O- 7 254.1048 0.81 + 256.1201 C5H15F5N5O- 6 256.1202 -0.36 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 64.019 303195.5 7 + 89.0272 1991774.9 48 + 90.0349 40884620 999 + 92.0141 287936.6 7 + 105.0218 317556.8 7 + 115.0301 916607.6 22 + 117.0226 658940.4 16 + 117.0332 7447254 181 + 118.0411 10981452 268 + 131.049 352570.2 8 + 132.0323 462173.9 11 + 133.0408 600874.2 14 + 143.0361 806466.1 19 + 145.0278 575706.9 14 + 145.0409 730061.4 17 + 193.0085 1209710.6 29 + 213.0144 6715524 164 + 226.0972 332589.4 8 + 227.0941 1385797.8 33 + 254.105 5469650.5 133 + 256.1201 404846.5 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016156.txt b/Eawag/MSBNK-Eawag-EQ10016156.txt new file mode 100644 index 00000000000..596881cad93 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016156.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10016156 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-558 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.471 min +MS$FOCUSED_ION: BASE_PEAK 526.1319 +MS$FOCUSED_ION: PRECURSOR_M/Z 526.1319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9500000000-2420d8ff01174602a600 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0193 C4H2N- 1 64.0193 0.16 + 88.0193 C6H2N- 2 88.0193 0.18 + 90.0349 C6H4N- 2 90.0349 -0.53 + 92.0143 C5H2NO- 2 92.0142 0.71 + 115.0301 C7H3N2- 2 115.0302 -0.6 + 117.0229 C4H4FNO2- 1 117.0232 -1.89 + 117.0332 C6H3N3- 2 117.0332 -0.56 + 118.0411 C6H4N3- 2 118.0411 -0.11 + 131.0491 C4H7F4- 2 131.0489 1.04 + 132.0328 C2H3FN5O- 2 132.0327 0.6 + 133.0407 C7H5N2O- 2 133.0407 -0.21 + 143.036 C7H3N4- 2 143.0363 -1.94 + 152.9959 C8F3- 1 152.9958 0.64 + 173.003 F6HN3O- 4 173.0029 0.32 + 193.0083 C16H- 4 193.0084 -0.38 + 227.0928 C4H12F5N4O- 5 227.0937 -3.99 + 254.1048 C10H14F4N2O- 8 254.1048 0.15 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 64.0193 625165.9 15 + 88.0193 774097.2 19 + 90.0349 39998788 999 + 92.0143 355425.5 8 + 115.0301 1320305 32 + 117.0229 530020 13 + 117.0332 9772975 244 + 118.0411 6573679 164 + 131.0491 389434.6 9 + 132.0328 387952.6 9 + 133.0407 546298.4 13 + 143.036 701597.7 17 + 152.9959 449236.4 11 + 173.003 1322621.5 33 + 193.0083 1657850.6 41 + 227.0928 617064.4 15 + 254.1048 811505.1 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016157.txt b/Eawag/MSBNK-Eawag-EQ10016157.txt new file mode 100644 index 00000000000..4941c710e71 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016157.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10016157 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-558 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.471 min +MS$FOCUSED_ION: BASE_PEAK 526.1319 +MS$FOCUSED_ION: PRECURSOR_M/Z 526.1319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9100000000-968ef3dc0b4590e40fa2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0115 C4HN- 1 63.0114 0.42 + 64.0194 C4H2N- 1 64.0193 1.35 + 65.9984 C3NO- 1 65.9985 -1.59 + 88.0192 C6H2N- 2 88.0193 -0.95 + 89.0271 C6H3N- 2 89.0271 0.04 + 90.0349 C6H4N- 2 90.0349 -0.44 + 92.9958 C3F3- 1 92.9958 0.66 + 115.0299 C7H3N2- 2 115.0302 -2.52 + 143.0367 C4H5F4N- 2 143.0364 2.15 + 152.9956 C8F3- 1 152.9958 -1.35 + 173.0027 F6HN3O- 5 173.0029 -1.44 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 63.0115 563419.9 22 + 64.0194 760560.4 30 + 65.9984 246181.7 9 + 88.0192 3221939.5 129 + 89.0271 4969159.5 200 + 90.0349 24771182 999 + 92.9958 526237.7 21 + 115.0299 1597184.5 64 + 143.0367 411190.4 16 + 152.9956 1318641 53 + 173.0027 1346473.9 54 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016158.txt b/Eawag/MSBNK-Eawag-EQ10016158.txt new file mode 100644 index 00000000000..6518ef47ceb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016158.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10016158 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-558 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.471 min +MS$FOCUSED_ION: BASE_PEAK 526.1319 +MS$FOCUSED_ION: PRECURSOR_M/Z 526.1319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000f-9200000000-a6fa831f88a30e62a85c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0115 C4HN- 1 63.0114 0.12 + 64.0193 C4H2N- 1 64.0193 0.27 + 88.0192 C6H2N- 2 88.0193 -0.95 + 89.0271 C6H3N- 2 89.0271 -0.31 + 90.0349 C6H4N- 2 90.0349 -0.02 + 92.9961 C3F3- 1 92.9958 3.53 + 115.0298 C7H3N2- 2 115.0302 -3.45 + 117.0331 C6H3N3- 2 117.0332 -1.02 + 152.9961 C8F3- 2 152.9958 1.94 + 173.0471 C5H7F4NO- 3 173.0469 1.26 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 63.0115 1349998.6 102 + 64.0193 1085805 82 + 88.0192 5795205.5 441 + 89.0271 4252057 324 + 90.0349 13100099 999 + 92.9961 826143.9 63 + 115.0298 1237398.5 94 + 117.0331 2942733.2 224 + 152.9961 1105029.1 84 + 173.0471 828568.1 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016159.txt b/Eawag/MSBNK-Eawag-EQ10016159.txt new file mode 100644 index 00000000000..8cc28ce57e0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016159.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10016159 +RECORD_TITLE: BI-2545; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100161 +CH$NAME: BI-2545 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H19F6N5O3 +CH$EXACT_MASS: 527.139208788 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC=C2NN=NC2=C1)C(=O)OCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ +CH$LINK: INCHIKEY ZDOBSAPHUUUOHX-OSYLJGHBSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-558 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.471 min +MS$FOCUSED_ION: BASE_PEAK 526.1319 +MS$FOCUSED_ION: PRECURSOR_M/Z 526.1319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000l-9000000000-bb981285e2f686d47b7c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0114 C4HN- 1 63.0114 -0.25 + 64.0193 C4H2N- 1 64.0193 0.75 + 88.0192 C6H2N- 2 88.0193 -0.34 + 89.0272 C6H3N- 2 89.0271 0.89 + 90.0349 C6H4N- 2 90.0349 -0.61 + 92.9958 C3F3- 1 92.9958 0.91 + 115.0303 C7H3N2- 2 115.0302 1.52 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 63.0114 1740703.6 217 + 64.0193 1115470 139 + 88.0192 7996747 999 + 89.0272 1759145.6 219 + 90.0349 5310425.5 663 + 92.9958 749224.5 93 + 115.0303 496252.2 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016201.txt b/Eawag/MSBNK-Eawag-EQ10016201.txt new file mode 100644 index 00000000000..efd00a3b592 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016201.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10016201 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.360 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-004i-1009000000-b74cbd2aedad42657496 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0808 C5H10N+ 2 84.0808 0.04 + 325.1461 C18H18FN4O+ 1 325.1459 0.52 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 84.0808 73919352 179 + 325.1461 412421920 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016202.txt b/Eawag/MSBNK-Eawag-EQ10016202.txt new file mode 100644 index 00000000000..cbdadb031a6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016202.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10016202 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.360 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-4b5312a09800fc2d9a51 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 1.44 + 84.0807 C5H10N+ 2 84.0808 -0.41 + 325.146 C18H18FN4O+ 1 325.1459 0.34 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 56.0496 1374364.1 3 + 84.0807 412310080 999 + 325.146 35518576 86 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016203.txt b/Eawag/MSBNK-Eawag-EQ10016203.txt new file mode 100644 index 00000000000..6b853d62661 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016203.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10016203 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.360 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-9d4ec7839c24fb5e2584 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.97 + 84.0807 C5H10N+ 2 84.0808 -0.32 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 56.0494 6474509 16 + 84.0807 399349952 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016204.txt b/Eawag/MSBNK-Eawag-EQ10016204.txt new file mode 100644 index 00000000000..c469c6b9f44 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016204.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ10016204 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.360 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-850780ba7f8d6b67a4ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.73 + 56.0495 C3H6N+ 1 56.0495 0.21 + 67.0542 C5H7+ 2 67.0542 0.32 + 84.0807 C5H10N+ 2 84.0808 -0.32 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.0542 2059897.1 4 + 56.0495 18011228 41 + 67.0542 1629750.5 3 + 84.0807 431863712 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016205.txt b/Eawag/MSBNK-Eawag-EQ10016205.txt new file mode 100644 index 00000000000..13a5868930e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016205.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10016205 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.360 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-3b480143f6026d07dc0c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.72 + 56.0495 C3H6N+ 1 56.0495 -0.2 + 67.0542 C5H7+ 2 67.0542 -0.59 + 82.0653 C5H8N+ 2 82.0651 2.38 + 84.0807 C5H10N+ 2 84.0808 -0.32 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0543 4176524.8 11 + 56.0495 39948288 108 + 67.0542 2368131 6 + 82.0653 1564003.9 4 + 84.0807 366471264 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016206.txt b/Eawag/MSBNK-Eawag-EQ10016206.txt new file mode 100644 index 00000000000..547f3d672d1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016206.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10016206 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.360 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-c66737cb9b379753561d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.17 + 56.0495 C3H6N+ 1 56.0495 -0.13 + 67.0542 C5H7+ 2 67.0542 0.09 + 82.0651 C5H8N+ 2 82.0651 -0.32 + 84.0808 C5H10N+ 2 84.0808 -0.14 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0542 6616196.5 26 + 56.0495 61705076 242 + 67.0542 6156367.5 24 + 82.0651 2273384.5 8 + 84.0808 253919104 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016207.txt b/Eawag/MSBNK-Eawag-EQ10016207.txt new file mode 100644 index 00000000000..67587549340 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016207.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10016207 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.360 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-053r-9000000000-eddb16feff11228f3dd2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.32 + 56.0495 C3H6N+ 1 56.0495 0.01 + 67.0542 C5H7+ 2 67.0542 -0.82 + 68.0496 C4H6N+ 1 68.0495 1.65 + 69.0573 C4H7N+ 1 69.0573 0.13 + 84.0808 C5H10N+ 2 84.0808 -0.14 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.0542 13457011 107 + 56.0495 90367592 719 + 67.0542 7942811.5 63 + 68.0496 1026339.5 8 + 69.0573 3248872.5 25 + 84.0808 125508088 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016208.txt b/Eawag/MSBNK-Eawag-EQ10016208.txt new file mode 100644 index 00000000000..ceb9b0b355f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016208.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10016208 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.360 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-48d4814178051b81daf9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.34 + 55.0542 C4H7+ 1 55.0542 -0.87 + 56.0495 C3H6N+ 1 56.0495 -0.27 + 65.0385 C5H5+ 2 65.0386 -0.73 + 67.0542 C5H7+ 2 67.0542 -0.59 + 68.0495 C4H6N+ 1 68.0495 0.41 + 69.0573 C4H7N+ 1 69.0573 -0.42 + 82.0651 C5H8N+ 2 82.0651 -0.88 + 84.0808 C5H10N+ 2 84.0808 -0.14 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 54.0338 1274895.8 15 + 55.0542 12875471 152 + 56.0495 84544832 999 + 65.0385 1004134.9 11 + 67.0542 5199092.5 61 + 68.0495 1513541.4 17 + 69.0573 3353335.2 39 + 82.0651 1571413.2 18 + 84.0808 45804348 541 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016209.txt b/Eawag/MSBNK-Eawag-EQ10016209.txt new file mode 100644 index 00000000000..28a3604470c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016209.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10016209 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-353 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.360 min +MS$FOCUSED_ION: BASE_PEAK 325.1457 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9000000000-b3735a3e88f7f127e688 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -1.4 + 55.0543 C4H7+ 1 55.0542 0.51 + 56.0495 C3H6N+ 1 56.0495 -0.06 + 65.0386 C5H5+ 2 65.0386 0.56 + 67.0543 C5H7+ 2 67.0542 1.12 + 68.0496 C4H6N+ 1 68.0495 1.31 + 69.0574 C4H7N+ 1 69.0573 1.57 + 84.0808 C5H10N+ 2 84.0808 -0.14 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 54.0338 1731309.8 36 + 55.0543 5572723 118 + 56.0495 47177776 999 + 65.0386 1097403.6 23 + 67.0543 2623497 55 + 68.0496 2878938.2 60 + 69.0574 2698668.8 57 + 84.0808 11700527 247 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016251.txt b/Eawag/MSBNK-Eawag-EQ10016251.txt new file mode 100644 index 00000000000..d3752e17fa2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016251.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ10016251 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.349 min +MS$FOCUSED_ION: BASE_PEAK 323.1313 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0090000000-ece6c5476ab2f2ed6542 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.0411 C10H5FN- 1 158.0412 -0.6 + 296.1205 C17H15FN3O- 1 296.1205 0.21 + 323.1316 C18H16FN4O- 1 323.1314 0.84 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 158.0411 1809561.4 24 + 296.1205 74178376 999 + 323.1316 8067593.5 108 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016252.txt b/Eawag/MSBNK-Eawag-EQ10016252.txt new file mode 100644 index 00000000000..e666d5b023c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016252.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10016252 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.349 min +MS$FOCUSED_ION: BASE_PEAK 323.1313 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0090000000-1766d4ea56ff5c652dd8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.0413 C8H5FN- 1 134.0412 1.24 + 158.0411 C10H5FN- 1 158.0412 -0.6 + 185.0521 C11H6FN2- 1 185.052 0.29 + 212.0388 C12H5FN2O- 2 212.0391 -1.51 + 213.0474 C12H6FN2O- 1 213.047 2.16 + 296.1205 C17H15FN3O- 1 296.1205 0.11 + 323.1303 C18H16FN4O- 1 323.1314 -3.32 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 134.0413 400419 5 + 158.0411 2149740.2 28 + 185.0521 3633392.8 48 + 212.0388 572550.9 7 + 213.0474 338388.1 4 + 296.1205 74549368 999 + 323.1303 416820.2 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016253.txt b/Eawag/MSBNK-Eawag-EQ10016253.txt new file mode 100644 index 00000000000..e5f095961e6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016253.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10016253 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.349 min +MS$FOCUSED_ION: BASE_PEAK 323.1313 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000b-0890000000-05de67e5e3e5e37a423c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0256 C7H3FN- 1 120.0255 1.12 + 127.0876 C6H11N2O- 1 127.0877 -0.42 + 134.0411 C8H5FN- 1 134.0412 -0.59 + 158.0411 C10H5FN- 1 158.0412 -0.21 + 168.0261 C11H3FN- 1 168.0255 3.28 + 183.0363 C11H4FN2- 1 183.0364 -0.4 + 185.052 C11H6FN2- 1 185.052 -0.12 + 211.0675 C13H8FN2- 1 211.0677 -0.99 + 212.0392 C12H5FN2O- 1 212.0391 0.07 + 213.047 C12H6FN2O- 1 213.047 0.15 + 269.1098 C16H14FN2O- 1 269.1096 0.83 + 296.1205 C17H15FN3O- 1 296.1205 0.21 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 120.0256 410113.7 15 + 127.0876 444599.3 16 + 134.0411 1268413.1 48 + 158.0411 3354535.2 126 + 168.0261 697004.6 26 + 183.0363 867141.6 32 + 185.052 21420630 810 + 211.0675 147850.6 5 + 212.0392 1072182.1 40 + 213.047 539602.9 20 + 269.1098 779341.4 29 + 296.1205 26389418 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016254.txt b/Eawag/MSBNK-Eawag-EQ10016254.txt new file mode 100644 index 00000000000..fe51856d62e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016254.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10016254 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.349 min +MS$FOCUSED_ION: BASE_PEAK 323.1313 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0900000000-17b7e07b980b29cf5744 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0258 C7H3FN- 1 120.0255 2.9 + 127.0876 C6H11N2O- 1 127.0877 -0.72 + 134.0411 C8H5FN- 1 134.0412 -0.47 + 144.0254 C9H3FN- 1 144.0255 -0.97 + 157.0328 C10H4FN- 1 157.0333 -3.06 + 158.0411 C10H5FN- 1 158.0412 -0.21 + 168.0255 C11H3FN- 1 168.0255 0.28 + 183.0365 C11H4FN2- 1 183.0364 0.77 + 185.0521 C11H6FN2- 1 185.052 0.05 + 211.0677 C13H8FN2- 1 211.0677 0.23 + 213.047 C12H6FN2O- 1 213.047 -0.06 + 296.1211 C17H15FN3O- 1 296.1205 2.17 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 120.0258 468015.2 20 + 127.0876 553960.4 24 + 134.0411 1143982.5 50 + 144.0254 691006.8 30 + 157.0328 324333.9 14 + 158.0411 4432841 196 + 168.0255 1009418.2 44 + 183.0365 3937809.5 174 + 185.0521 22529912 999 + 211.0677 265751.3 11 + 213.047 328403.2 14 + 296.1211 2418261 107 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016255.txt b/Eawag/MSBNK-Eawag-EQ10016255.txt new file mode 100644 index 00000000000..77e27daa309 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016255.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10016255 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.349 min +MS$FOCUSED_ION: BASE_PEAK 323.1313 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0019-0900000000-b4b67ba6c75dc472c413 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0256 C7H3FN- 1 120.0255 1.18 + 127.0883 C6H11N2O- 1 127.0877 4.62 + 134.0411 C8H5FN- 1 134.0412 -0.24 + 138.0352 C10H4N- 2 138.0349 1.73 + 144.0255 C9H3FN- 1 144.0255 -0.02 + 157.0333 C10H4FN- 1 157.0333 -0.24 + 158.0411 C10H5FN- 1 158.0412 -0.31 + 165.0459 C11H5N2- 1 165.0458 0.39 + 168.0259 C11H3FN- 1 168.0255 2.56 + 183.0364 C11H4FN2- 1 183.0364 0.18 + 185.052 C11H6FN2- 1 185.052 -0.2 + 213.0475 C12H6FN2O- 1 213.047 2.59 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 120.0256 369264.3 29 + 127.0883 247134 19 + 134.0411 1054300.9 85 + 138.0352 423039 34 + 144.0255 1436458.2 115 + 157.0333 1180133.8 95 + 158.0411 5874714 473 + 165.0459 380579.8 30 + 168.0259 670616.1 54 + 183.0364 7911824.5 638 + 185.052 12387223 999 + 213.0475 235190.8 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016256.txt b/Eawag/MSBNK-Eawag-EQ10016256.txt new file mode 100644 index 00000000000..5b6cd2a702b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016256.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ10016256 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.349 min +MS$FOCUSED_ION: BASE_PEAK 323.1313 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-053r-0900000000-02bfd7ab38525b69bb44 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0259 C7H3FN- 1 120.0255 3.72 + 134.0412 C8H5FN- 1 134.0412 0.21 + 137.0274 C10H3N- 2 137.0271 2.3 + 144.0256 C9H3FN- 1 144.0255 0.73 + 157.0335 C10H4FN- 1 157.0333 0.83 + 158.0411 C10H5FN- 1 158.0412 -0.12 + 159.0368 C9H4FN2- 1 159.0364 2.71 + 163.0306 C11H3N2- 2 163.0302 2.5 + 165.0461 C11H5N2- 2 165.0458 1.96 + 168.0257 C11H3FN- 1 168.0255 1.37 + 183.0364 C11H4FN2- 1 183.0364 -0.15 + 185.0519 C11H6FN2- 1 185.052 -0.78 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 120.0259 324665 37 + 134.0412 964215.9 110 + 137.0274 417375.1 47 + 144.0256 1152498.8 132 + 157.0335 951928.6 109 + 158.0411 4724633 541 + 159.0368 203878.5 23 + 163.0306 198700.3 22 + 165.0461 603230 69 + 168.0257 417095.4 47 + 183.0364 8720230 999 + 185.0519 3878238.2 444 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016257.txt b/Eawag/MSBNK-Eawag-EQ10016257.txt new file mode 100644 index 00000000000..a149a83353e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016257.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10016257 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.349 min +MS$FOCUSED_ION: BASE_PEAK 323.1313 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01q9-0900000000-8a6a52274b34cd682d03 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.035 C4H4N- 1 66.0349 1.86 + 134.041 C8H5FN- 1 134.0412 -1.15 + 137.027 C10H3N- 2 137.0271 -0.71 + 138.0349 C10H4N- 2 138.0349 -0.37 + 144.0258 C9H3FN- 1 144.0255 1.89 + 156.0259 C10H3FN- 1 156.0255 2.28 + 157.0331 C10H4FN- 1 157.0333 -1.5 + 158.0413 C10H5FN- 1 158.0412 0.75 + 163.0302 C11H3N2- 1 163.0302 0.06 + 168.0258 C11H3FN- 1 168.0255 1.56 + 183.0363 C11H4FN2- 1 183.0364 -0.4 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 66.035 170785.8 44 + 134.041 210189 55 + 137.027 789087.6 206 + 138.0349 808935.9 211 + 144.0258 270218.1 70 + 156.0259 643590.4 168 + 157.0331 257760.7 67 + 158.0413 822841.8 215 + 163.0302 2167337.8 567 + 168.0258 183044.2 47 + 183.0363 3816863.2 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016258.txt b/Eawag/MSBNK-Eawag-EQ10016258.txt new file mode 100644 index 00000000000..0804b5a81c8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016258.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ10016258 +RECORD_TITLE: BI-2051; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100162 +CH$NAME: BI-2051 +CH$NAME: (2S)-N-[(1S)-1-cyano-4-(4-cyano-3-fluorophenyl)but-3-ynyl]piperidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H17FN4O +CH$EXACT_MASS: 324.138639384 +CH$SMILES: FC1=C(C=CC(=C1)C#CC[C@H](NC(=O)[C@@H]1CCCCN1)C#N)C#N +CH$IUPAC: InChI=1S/C18H17FN4O/c19-16-10-13(7-8-14(16)11-20)4-3-5-15(12-21)23-18(24)17-6-1-2-9-22-17/h7-8,10,15,17,22H,1-2,5-6,9H2,(H,23,24)/t15-,17-/m0/s1 +CH$LINK: PUBCHEM CID:168310311 +CH$LINK: INCHIKEY XFLXOPFMUQXKTL-RDJZCZTQSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.349 min +MS$FOCUSED_ION: BASE_PEAK 323.1313 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1314 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dr-0900000000-cc5b551a105f96ab75b1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.0037 C5N- 1 74.0036 1.16 + 98.0037 C7N- 1 98.0036 0.28 + 111.0117 C8HN- 2 111.0114 2.45 + 136.0197 C10H2N- 2 136.0193 2.97 + 138.0349 C10H4N- 2 138.0349 0.18 + 156.0259 C10H3FN- 1 156.0255 2.28 + 163.0304 C11H3N2- 1 163.0302 1.37 + 183.0361 C11H4FN2- 1 183.0364 -1.48 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 74.0037 212001.4 133 + 98.0037 263161.5 166 + 111.0117 193683.4 122 + 136.0197 753337.4 476 + 138.0349 386313.9 244 + 156.0259 844704.2 533 + 163.0304 1580944 999 + 183.0361 519792.5 328 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016401.txt b/Eawag/MSBNK-Eawag-EQ10016401.txt new file mode 100644 index 00000000000..2c52ab813c7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016401.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10016401 +RECORD_TITLE: BI-0588; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100164 +CH$NAME: BI-0588 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H35F4N5O5 +CH$EXACT_MASS: 633.2574321 +CH$SMILES: CO[C@H]1CC[C@@H](CC1)N(C(=O)[C@H]1CC[C@H](C)CC1)C1=CC(F)=C(OC2=C(C=C(CN3N=CC=N3)C=N2)C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)/t18-,20-,21-,22- +CH$LINK: INCHIKEY LIMHMSHMIXSMHF-XHPGVBHPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-668 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.311 min +MS$FOCUSED_ION: BASE_PEAK 634.2645 +MS$FOCUSED_ION: PRECURSOR_M/Z 634.2647 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0000900000-a5bfa5fa1a6effc7f824 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0699 C6H9+ 2 81.0699 -0.31 + 97.1011 C7H13+ 2 97.1012 -0.83 + 111.0809 C7H11O+ 1 111.0804 4.15 + 125.096 C8H13O+ 2 125.0961 -0.56 + 460.1396 C30H18F2N2O+ 8 460.1382 3.18 + 474.1548 C23H20F4N5O2+ 7 474.1548 -0.03 + 492.1651 C23H22F4N5O3+ 7 492.1653 -0.56 + 493.1677 C26H23F2N4O4+ 6 493.1682 -0.97 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 81.0699 3619347 16 + 97.1011 20619738 94 + 111.0809 651804.1 2 + 125.096 2835957.5 12 + 460.1396 1422844.4 6 + 474.1548 11992684 54 + 492.1651 218376960 999 + 493.1677 11021645 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016402.txt b/Eawag/MSBNK-Eawag-EQ10016402.txt new file mode 100644 index 00000000000..a6aee2b2bb6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016402.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10016402 +RECORD_TITLE: BI-0588; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100164 +CH$NAME: BI-0588 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H35F4N5O5 +CH$EXACT_MASS: 633.2574321 +CH$SMILES: CO[C@H]1CC[C@@H](CC1)N(C(=O)[C@H]1CC[C@H](C)CC1)C1=CC(F)=C(OC2=C(C=C(CN3N=CC=N3)C=N2)C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)/t18-,20-,21-,22- +CH$LINK: INCHIKEY LIMHMSHMIXSMHF-XHPGVBHPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-668 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.311 min +MS$FOCUSED_ION: BASE_PEAK 634.2645 +MS$FOCUSED_ION: PRECURSOR_M/Z 634.2647 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01wb-8101900000-63090c91955e14fc13c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0698 FH8N3+ 2 69.0697 1.66 + 79.0542 C6H7+ 2 79.0542 -0.3 + 81.0698 C6H9+ 2 81.0699 -0.68 + 97.1011 C7H13+ 2 97.1012 -0.59 + 111.0804 C7H11O+ 2 111.0804 -0.04 + 113.0961 C7H13O+ 2 113.0961 -0.08 + 125.0962 C8H13O+ 2 125.0961 0.6 + 329.0543 C17H7N5O3+ 6 329.0543 -0.24 + 380.0763 C16H10F4N5O2+ 7 380.0765 -0.5 + 398.0873 C21H13F3N2O3+ 6 398.0873 0.13 + 454.1486 C23H19F3N5O2+ 6 454.1485 0.21 + 460.1391 C30H18F2N2O+ 7 460.1382 2.05 + 474.1545 C23H20F4N5O2+ 8 474.1548 -0.54 + 492.165 C23H22F4N5O3+ 7 492.1653 -0.62 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 69.0698 741456.2 12 + 79.0542 1732063.4 29 + 81.0698 33625996 580 + 97.1011 57826728 999 + 111.0804 9513973 164 + 113.0961 8272114.5 142 + 125.0962 701360.9 12 + 329.0543 9221673 159 + 380.0763 5085700.5 87 + 398.0873 4842642 83 + 454.1486 18814864 325 + 460.1391 17660360 305 + 474.1545 54849764 947 + 492.165 13834363 238 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016403.txt b/Eawag/MSBNK-Eawag-EQ10016403.txt new file mode 100644 index 00000000000..d0dfa9b0c77 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016403.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10016403 +RECORD_TITLE: BI-0588; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100164 +CH$NAME: BI-0588 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H35F4N5O5 +CH$EXACT_MASS: 633.2574321 +CH$SMILES: CO[C@H]1CC[C@@H](CC1)N(C(=O)[C@H]1CC[C@H](C)CC1)C1=CC(F)=C(OC2=C(C=C(CN3N=CC=N3)C=N2)C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)/t18-,20-,21-,22- +CH$LINK: INCHIKEY LIMHMSHMIXSMHF-XHPGVBHPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-668 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.311 min +MS$FOCUSED_ION: BASE_PEAK 634.2645 +MS$FOCUSED_ION: PRECURSOR_M/Z 634.2647 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000t-9001300000-145c34d6922248d767cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 FH8N3+ 2 69.0697 2.66 + 81.0698 C6H9+ 2 81.0699 -0.78 + 97.1011 C7H13+ 2 97.1012 -0.83 + 111.0803 C7H11O+ 2 111.0804 -0.87 + 113.0963 C7H13O+ 2 113.0961 2.21 + 329.0542 C17H7N5O3+ 6 329.0543 -0.52 + 332.0761 C20H10F2N2O+ 5 332.0756 1.55 + 354.099 C17H14F4N2O2+ 6 354.0986 1.06 + 364.1054 C26H14F2+ 8 364.1058 -1.24 + 380.0763 C16H10F4N5O2+ 7 380.0765 -0.5 + 386.1245 C21H16N5O3+ 6 386.1248 -0.57 + 398.0873 C21H13F3N2O3+ 6 398.0873 0.13 + 422.1226 C27H16F2N2O+ 8 422.1225 0.11 + 440.1321 C30H17FN2O+ 9 440.1319 0.3 + 454.1484 C23H19F3N5O2+ 7 454.1485 -0.2 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 69.0699 2228985.8 41 + 81.0698 38007004 710 + 97.1011 53444672 999 + 111.0803 7543663.5 141 + 113.0963 1530372.6 28 + 329.0542 10365534 193 + 332.0761 555183 10 + 354.099 1127889.5 21 + 364.1054 855897.9 15 + 380.0763 4647790.5 86 + 386.1245 728375.6 13 + 398.0873 1075491 20 + 422.1226 13408691 250 + 440.1321 13830748 258 + 454.1484 13790874 257 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016404.txt b/Eawag/MSBNK-Eawag-EQ10016404.txt new file mode 100644 index 00000000000..a2b79f4cbd1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016404.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10016404 +RECORD_TITLE: BI-0588; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100164 +CH$NAME: BI-0588 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H35F4N5O5 +CH$EXACT_MASS: 633.2574321 +CH$SMILES: CO[C@H]1CC[C@@H](CC1)N(C(=O)[C@H]1CC[C@H](C)CC1)C1=CC(F)=C(OC2=C(C=C(CN3N=CC=N3)C=N2)C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)/t18-,20-,21-,22- +CH$LINK: INCHIKEY LIMHMSHMIXSMHF-XHPGVBHPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-668 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.311 min +MS$FOCUSED_ION: BASE_PEAK 634.2645 +MS$FOCUSED_ION: PRECURSOR_M/Z 634.2647 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001j-9000000000-3e4309cb66dc8228995c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 FH8N3+ 2 69.0697 2.77 + 79.0542 C6H7+ 2 79.0542 -0.88 + 81.0698 C6H9+ 2 81.0699 -0.49 + 97.1011 C7H13+ 2 97.1012 -0.59 + 111.0802 C7H11O+ 2 111.0804 -1.83 + 198.0716 C13H9FN+ 5 198.0714 1.21 + 216.0812 C8H10F2N4O+ 6 216.0817 -2.23 + 285.0646 C16H8F3N2+ 6 285.0634 4.18 + 329.0539 C17H7N5O3+ 5 329.0543 -1.26 + 332.076 C20H10F2N2O+ 5 332.0756 1.18 + 352.0819 C20H11F3N2O+ 8 352.0818 0.39 + 364.1059 C26H14F2+ 7 364.1058 0.19 + 440.1323 C30H17FN2O+ 9 440.1319 0.72 + 454.1486 C23H19F3N5O2+ 6 454.1485 0.07 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 69.0699 2668227 80 + 79.0542 7323218 220 + 81.0698 33150542 999 + 97.1011 29361958 884 + 111.0802 2504938.2 75 + 198.0716 1706326.9 51 + 216.0812 1108097.4 33 + 285.0646 1762852 53 + 329.0539 1735989.1 52 + 332.076 1856111.1 55 + 352.0819 578523.6 17 + 364.1059 1253296.5 37 + 440.1323 1871861.1 56 + 454.1486 1094183.2 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016405.txt b/Eawag/MSBNK-Eawag-EQ10016405.txt new file mode 100644 index 00000000000..ba73b892d0e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016405.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10016405 +RECORD_TITLE: BI-0588; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100164 +CH$NAME: BI-0588 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H35F4N5O5 +CH$EXACT_MASS: 633.2574321 +CH$SMILES: CO[C@H]1CC[C@@H](CC1)N(C(=O)[C@H]1CC[C@H](C)CC1)C1=CC(F)=C(OC2=C(C=C(CN3N=CC=N3)C=N2)C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)/t18-,20-,21-,22- +CH$LINK: INCHIKEY LIMHMSHMIXSMHF-XHPGVBHPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-668 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.311 min +MS$FOCUSED_ION: BASE_PEAK 634.2645 +MS$FOCUSED_ION: PRECURSOR_M/Z 634.2647 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-9000000000-d4ca93e414585135e9b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0698 FH8N3+ 2 69.0697 1.99 + 77.0385 C6H5+ 2 77.0386 -1.2 + 79.0543 C6H7+ 2 79.0542 0.37 + 81.0699 C6H9+ 2 81.0699 -0.12 + 95.0491 C6H7O+ 2 95.0491 -0.39 + 97.1012 C7H13+ 2 97.1012 0.04 + 108.0242 C6H3FN+ 2 108.0244 -1.85 + 111.0807 C7H11O+ 2 111.0804 2.02 + 198.0716 C13H9FN+ 5 198.0714 1.05 + 199.0785 C4H14F3O5+ 4 199.0788 -1.63 + 422.1225 C27H16F2N2O+ 8 422.1225 0.04 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 69.0698 3334102.2 111 + 77.0385 903885.5 30 + 79.0543 10324660 345 + 81.0699 29876368 999 + 95.0491 876628.1 29 + 97.1012 13889535 464 + 108.0242 601643.6 20 + 111.0807 832474.2 27 + 198.0716 1880487.9 62 + 199.0785 1038495.8 34 + 422.1225 785315 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016406.txt b/Eawag/MSBNK-Eawag-EQ10016406.txt new file mode 100644 index 00000000000..5f5bcba7472 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016406.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10016406 +RECORD_TITLE: BI-0588; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100164 +CH$NAME: BI-0588 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H35F4N5O5 +CH$EXACT_MASS: 633.2574321 +CH$SMILES: CO[C@H]1CC[C@@H](CC1)N(C(=O)[C@H]1CC[C@H](C)CC1)C1=CC(F)=C(OC2=C(C=C(CN3N=CC=N3)C=N2)C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)/t18-,20-,21-,22- +CH$LINK: INCHIKEY LIMHMSHMIXSMHF-XHPGVBHPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-668 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.311 min +MS$FOCUSED_ION: BASE_PEAK 634.2645 +MS$FOCUSED_ION: PRECURSOR_M/Z 634.2647 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-003r-9000000000-cffa22e87569a13385bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0698 FH8N3+ 2 69.0697 2.43 + 77.0386 C6H5+ 2 77.0386 0.19 + 79.0542 C6H7+ 2 79.0542 -0.79 + 81.0698 C6H9+ 2 81.0699 -0.59 + 97.1012 C7H13+ 2 97.1012 0.43 + 167.074 C9H10FNO+ 2 167.0741 -0.27 + 199.0787 C4H14F3O5+ 3 199.0788 -0.25 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 69.0698 1822043.2 74 + 77.0386 1162064.8 47 + 79.0542 12942207 531 + 81.0698 24310338 999 + 97.1012 4193795.2 172 + 167.074 438605.6 18 + 199.0787 1193151.2 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016451.txt b/Eawag/MSBNK-Eawag-EQ10016451.txt new file mode 100644 index 00000000000..668ba1ab484 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016451.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10016451 +RECORD_TITLE: BI-0588; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100164 +CH$NAME: BI-0588 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H35F4N5O5 +CH$EXACT_MASS: 633.2574321 +CH$SMILES: CO[C@H]1CC[C@@H](CC1)N(C(=O)[C@H]1CC[C@H](C)CC1)C1=CC(F)=C(OC2=C(C=C(CN3N=CC=N3)C=N2)C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)/t18-,20-,21-,22- +CH$LINK: INCHIKEY LIMHMSHMIXSMHF-XHPGVBHPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-666 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.322 min +MS$FOCUSED_ION: BASE_PEAK 632.2504 +MS$FOCUSED_ION: PRECURSOR_M/Z 632.2502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0000190000-f12d1ffb9682f0d63c7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 464.1717 C27H22N5O3- 7 464.1728 -2.41 + 588.2609 C30H34F4N5O3- 1 588.2603 0.92 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 464.1717 17655102 148 + 588.2609 118890240 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016452.txt b/Eawag/MSBNK-Eawag-EQ10016452.txt new file mode 100644 index 00000000000..6e5a9a3558e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016452.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10016452 +RECORD_TITLE: BI-0588; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100164 +CH$NAME: BI-0588 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H35F4N5O5 +CH$EXACT_MASS: 633.2574321 +CH$SMILES: CO[C@H]1CC[C@@H](CC1)N(C(=O)[C@H]1CC[C@H](C)CC1)C1=CC(F)=C(OC2=C(C=C(CN3N=CC=N3)C=N2)C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)/t18-,20-,21-,22- +CH$LINK: INCHIKEY LIMHMSHMIXSMHF-XHPGVBHPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-666 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.322 min +MS$FOCUSED_ION: BASE_PEAK 632.2504 +MS$FOCUSED_ION: PRECURSOR_M/Z 632.2502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-1010190000-1e0d39e6d5ed5d1d4366 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 -0.03 + 68.9958 CF3- 1 68.9958 0.87 + 123.082 C8H11O- 2 123.0815 3.96 + 141.0924 C8H13O2- 3 141.0921 2.38 + 235.1027 C5H14F3N4O3- 4 235.1023 1.4 + 237.1178 C5H16F3N4O3- 4 237.118 -0.98 + 243.0498 C9H6F3N4O- 4 243.0499 -0.31 + 360.1984 C21H27FNO3- 7 360.198 0.94 + 361.2056 C16H27F2N4O3- 6 361.2057 -0.15 + 395.1397 C20H18FN5O3- 6 395.1399 -0.55 + 464.1718 C27H22N5O3- 7 464.1728 -2.15 + 502.1857 C28H23F3N5O- 8 502.186 -0.61 + 568.2543 C30H33F3N5O3- 2 568.2541 0.41 + 588.2608 C30H34F4N5O3- 1 588.2603 0.81 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 68.0254 9875348 130 + 68.9958 529806.2 7 + 123.082 722269 9 + 141.0924 557615.6 7 + 235.1027 261705.4 3 + 237.1178 445167.6 5 + 243.0498 9116173 120 + 360.1984 679074.8 9 + 361.2056 4588376 60 + 395.1397 1307283.9 17 + 464.1718 16973234 224 + 502.1857 1287118.2 17 + 568.2543 5257092 69 + 588.2608 75363792 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016453.txt b/Eawag/MSBNK-Eawag-EQ10016453.txt new file mode 100644 index 00000000000..d5b384c7152 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016453.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10016453 +RECORD_TITLE: BI-0588; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100164 +CH$NAME: BI-0588 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H35F4N5O5 +CH$EXACT_MASS: 633.2574321 +CH$SMILES: CO[C@H]1CC[C@@H](CC1)N(C(=O)[C@H]1CC[C@H](C)CC1)C1=CC(F)=C(OC2=C(C=C(CN3N=CC=N3)C=N2)C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)/t18-,20-,21-,22- +CH$LINK: INCHIKEY LIMHMSHMIXSMHF-XHPGVBHPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-666 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.322 min +MS$FOCUSED_ION: BASE_PEAK 632.2504 +MS$FOCUSED_ION: PRECURSOR_M/Z 632.2502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9041000000-eabbbc6b63d3f6bc4432 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 -0.03 + 68.9957 CF3- 1 68.9958 -0.35 + 123.0817 C8H11O- 2 123.0815 1.11 + 125.0284 C6H4FNO- 2 125.0282 0.99 + 141.092 C8H13O2- 2 141.0921 -0.97 + 151.0438 C3H5F2N4O- 2 151.0437 0.51 + 175.0252 C7H4F3NO- 2 175.025 1.16 + 236.1092 C13H15FNO2- 5 236.1092 -0.16 + 237.1176 C5H16F3N4O3- 4 237.118 -1.81 + 243.0499 C9H6F3N4O- 5 243.0499 0.13 + 249.1167 C9H15F2N4O2- 4 249.1169 -0.68 + 264.1041 C14H15FNO3- 5 264.1041 -0.01 + 283.0502 C13H7F4N2O- 5 283.05 0.59 + 288.1406 C17H19FNO2- 6 288.1405 0.23 + 310.0368 C17H4N5O2- 5 310.037 -0.69 + 332.076 C15H9F3N5O- 7 332.0765 -1.38 + 360.1982 C21H27FNO3- 6 360.198 0.34 + 361.2056 C16H27F2N4O3- 6 361.2057 -0.32 + 395.14 C20H18FN5O3- 6 395.1399 0.15 + 502.1863 C28H23F3N5O- 8 502.186 0.49 + 568.2528 C30H33F3N5O3- 3 568.2541 -2.27 + 588.2604 C30H34F4N5O3- 1 588.2603 0.19 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 68.0254 44817472 999 + 68.9957 960364.4 21 + 123.0817 699572.6 15 + 125.0284 754837.7 16 + 141.092 922227.4 20 + 151.0438 483028.8 10 + 175.0252 494667.7 11 + 236.1092 766540.9 17 + 237.1176 2051773.5 45 + 243.0499 11277395 251 + 249.1167 1392539.1 31 + 264.1041 2776994.2 61 + 283.0502 1320990.4 29 + 288.1406 1494710.2 33 + 310.0368 511898.7 11 + 332.076 751114.7 16 + 360.1982 1311424.5 29 + 361.2056 4290895 95 + 395.14 397575.6 8 + 502.1863 1313647.4 29 + 568.2528 318248.8 7 + 588.2604 641433 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016454.txt b/Eawag/MSBNK-Eawag-EQ10016454.txt new file mode 100644 index 00000000000..2001f444897 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016454.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10016454 +RECORD_TITLE: BI-0588; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100164 +CH$NAME: BI-0588 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H35F4N5O5 +CH$EXACT_MASS: 633.2574321 +CH$SMILES: CO[C@H]1CC[C@@H](CC1)N(C(=O)[C@H]1CC[C@H](C)CC1)C1=CC(F)=C(OC2=C(C=C(CN3N=CC=N3)C=N2)C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)/t18-,20-,21-,22- +CH$LINK: INCHIKEY LIMHMSHMIXSMHF-XHPGVBHPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-666 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.322 min +MS$FOCUSED_ION: BASE_PEAK 632.2504 +MS$FOCUSED_ION: PRECURSOR_M/Z 632.2502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9020000000-bb9a554dabcc2c57560a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 0.09 + 68.9957 CF3- 1 68.9958 -0.35 + 104.0137 CHFN4O- 2 104.014 -2.85 + 125.0281 C6H4FNO- 2 125.0282 -1.14 + 151.0439 C8H6FNO- 2 151.0439 0.09 + 164.0519 C9H7FNO- 3 164.0517 1.38 + 178.0312 C9H5FNO2- 3 178.031 0.98 + 191.0392 C10H6FNO2- 4 191.0388 1.89 + 235.1013 C5H14F3N4O3- 4 235.1023 -4.57 + 236.1098 C13H15FNO2- 4 236.1092 2.49 + 247.1013 C14H14FNO2- 4 247.1014 -0.4 + 248.1097 C14H15FNO2- 4 248.1092 1.77 + 260.1093 C15H15FNO2- 5 260.1092 0.15 + 264.1034 C9H14F2N4O3- 4 264.1039 -1.91 + 283.0504 C13H7F4N2O- 4 283.05 1.56 + 288.1405 C17H19FNO2- 6 288.1405 -0.19 + 310.0366 C17H4N5O2- 4 310.037 -1.58 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 68.0254 51919188 999 + 68.9957 351938.5 6 + 104.0137 287900.1 5 + 125.0281 1486332.2 28 + 151.0439 995006.4 19 + 164.0519 949979.4 18 + 178.0312 749930.1 14 + 191.0392 1181405.1 22 + 235.1013 381525.4 7 + 236.1098 363521.5 6 + 247.1013 1021790.9 19 + 248.1097 968228.6 18 + 260.1093 4133322.5 79 + 264.1034 1718902.8 33 + 283.0504 438712.9 8 + 288.1405 2791256.8 53 + 310.0366 378760.9 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016455.txt b/Eawag/MSBNK-Eawag-EQ10016455.txt new file mode 100644 index 00000000000..5ae8569efd9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016455.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10016455 +RECORD_TITLE: BI-0588; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100164 +CH$NAME: BI-0588 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H35F4N5O5 +CH$EXACT_MASS: 633.2574321 +CH$SMILES: CO[C@H]1CC[C@@H](CC1)N(C(=O)[C@H]1CC[C@H](C)CC1)C1=CC(F)=C(OC2=C(C=C(CN3N=CC=N3)C=N2)C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)/t18-,20-,21-,22- +CH$LINK: INCHIKEY LIMHMSHMIXSMHF-XHPGVBHPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-666 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.322 min +MS$FOCUSED_ION: BASE_PEAK 632.2504 +MS$FOCUSED_ION: PRECURSOR_M/Z 632.2502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9210000000-96737ba1ee7e3923b19f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 -0.03 + 125.0284 C6H4FNO- 2 125.0282 1.17 + 136.0204 C7H3FNO- 2 136.0204 0.07 + 141.0924 C8H13O2- 3 141.0921 2.17 + 150.0355 C3H4F2N4O- 3 150.0359 -2.26 + 151.0435 C3H5F2N4O- 3 151.0437 -1.41 + 152.0152 C2H2F2N4O2- 2 152.0151 0.18 + 153.0232 C2H3F2N4O2- 2 153.023 1.9 + 162.0367 C9H5FNO- 4 162.0361 3.61 + 164.0152 C3H2F2N4O2- 2 164.0151 0.33 + 164.0511 C9H7FNO- 4 164.0517 -3.74 + 176.0517 C10H7FNO- 2 176.0517 -0.21 + 177.0232 C9H4FNO2- 2 177.0232 0.29 + 178.0314 C9H5FNO2- 4 178.031 2.35 + 190.0311 C10H5FNO2- 3 190.031 0.52 + 191.0387 C5H5F2N4O2- 2 191.0386 0.3 + 203.0383 C6H5F2N4O2- 4 203.0386 -1.5 + 204.0463 C14H6NO- 3 204.0455 4.04 + 247.1013 C14H14FNO2- 5 247.1014 -0.33 + 248.1093 C14H15FNO2- 5 248.1092 0.29 + 249.1163 C9H15F2N4O2- 4 249.1169 -2.33 + 260.1094 C15H15FNO2- 4 260.1092 0.62 + 264.105 C14H15FNO3- 5 264.1041 3.11 + 288.1409 C17H19FNO2- 4 288.1405 1.29 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 68.0254 55098184 999 + 125.0284 2035701.6 36 + 136.0204 352341.5 6 + 141.0924 530129.6 9 + 150.0355 406754.5 7 + 151.0435 1254005.5 22 + 152.0152 405103.9 7 + 153.0232 388785.4 7 + 162.0367 509302.6 9 + 164.0152 584713.8 10 + 164.0511 1458319.9 26 + 176.0517 616303.5 11 + 177.0232 920584 16 + 178.0314 1132724.5 20 + 190.0311 640387.3 11 + 191.0387 2471354.2 44 + 203.0383 565893.8 10 + 204.0463 325365.6 5 + 247.1013 680553.2 12 + 248.1093 869562.4 15 + 249.1163 516685.8 9 + 260.1094 3343432.8 60 + 264.105 413532.4 7 + 288.1409 1007547.6 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016456.txt b/Eawag/MSBNK-Eawag-EQ10016456.txt new file mode 100644 index 00000000000..183afdf645d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016456.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10016456 +RECORD_TITLE: BI-0588; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100164 +CH$NAME: BI-0588 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H35F4N5O5 +CH$EXACT_MASS: 633.2574321 +CH$SMILES: CO[C@H]1CC[C@@H](CC1)N(C(=O)[C@H]1CC[C@H](C)CC1)C1=CC(F)=C(OC2=C(C=C(CN3N=CC=N3)C=N2)C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)/t18-,20-,21-,22- +CH$LINK: INCHIKEY LIMHMSHMIXSMHF-XHPGVBHPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-666 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.322 min +MS$FOCUSED_ION: BASE_PEAK 632.2504 +MS$FOCUSED_ION: PRECURSOR_M/Z 632.2502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-e9bfa931184c9a4a63f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 -0.25 + 76.019 FHN4- 2 76.0191 -1.24 + 110.0173 CH2F2N3O- 2 110.0171 1.02 + 125.0284 C6H4FNO- 2 125.0282 1.24 + 136.0204 C7H3FNO- 2 136.0204 0.07 + 141.0919 C8H13O2- 2 141.0921 -1.19 + 150.0361 C8H5FNO- 2 150.0361 -0.03 + 151.0438 C8H6FNO- 2 151.0439 -0.41 + 152.0152 C2H2F2N4O2- 2 152.0151 0.38 + 162.036 C9H5FNO- 2 162.0361 -0.44 + 164.0146 C3H2F2N4O2- 4 164.0151 -3.02 + 176.0515 C5H6F2N4O- 2 176.0515 -0.29 + 177.0236 C9H4FNO2- 4 177.0232 2.44 + 190.0305 C10H5FNO2- 4 190.031 -2.29 + 191.0386 C5H5F2N4O2- 3 191.0386 -0.25 + 203.0386 C6H5F2N4O2- 3 203.0386 -0.07 + 248.1097 C14H15FNO2- 4 248.1092 1.7 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 68.0254 46778300 999 + 76.019 302409.2 6 + 110.0173 354675.1 7 + 125.0284 1778109.6 37 + 136.0204 1017141.3 21 + 141.0919 373859.1 7 + 150.0361 543139 11 + 151.0438 610988.2 13 + 152.0152 185492.9 3 + 162.036 922783.1 19 + 164.0146 389064.3 8 + 176.0515 330334.8 7 + 177.0236 811282.9 17 + 190.0305 1292556.6 27 + 191.0386 1657340.5 35 + 203.0386 884020.2 18 + 248.1097 348218.5 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016457.txt b/Eawag/MSBNK-Eawag-EQ10016457.txt new file mode 100644 index 00000000000..ad66e21beab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016457.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10016457 +RECORD_TITLE: BI-0588; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100164 +CH$NAME: BI-0588 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H35F4N5O5 +CH$EXACT_MASS: 633.2574321 +CH$SMILES: CO[C@H]1CC[C@@H](CC1)N(C(=O)[C@H]1CC[C@H](C)CC1)C1=CC(F)=C(OC2=C(C=C(CN3N=CC=N3)C=N2)C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)/t18-,20-,21-,22- +CH$LINK: INCHIKEY LIMHMSHMIXSMHF-XHPGVBHPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-666 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.322 min +MS$FOCUSED_ION: BASE_PEAK 632.2504 +MS$FOCUSED_ION: PRECURSOR_M/Z 632.2502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9100000000-33bf5108bf5bdfe06e59 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 -0.25 + 76.0191 FHN4- 2 76.0191 0.07 + 116.0143 C7H2NO- 2 116.0142 0.57 + 125.0281 C6H4FNO- 2 125.0282 -1.21 + 130.0297 C8H4NO- 2 130.0298 -0.73 + 136.0204 C7H3FNO- 2 136.0204 0.18 + 142.0297 C4H3FN4O- 2 142.0296 0.3 + 149.0285 C8H4FNO- 3 149.0282 1.9 + 150.0362 C8H5FNO- 2 150.0361 0.89 + 164.0152 C3H2F2N4O2- 2 164.0151 0.33 + 177.023 C4H3F2N4O2- 2 177.023 0.21 + 190.0307 C10H5FNO2- 3 190.031 -1.57 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 68.0254 39648316 999 + 76.0191 300846.8 7 + 116.0143 340487.3 8 + 125.0281 828001.3 20 + 130.0297 290343.9 7 + 136.0204 1755733.8 44 + 142.0297 426103 10 + 149.0285 295502.4 7 + 150.0362 612368.4 15 + 164.0152 349298.2 8 + 177.023 511220.2 12 + 190.0307 1368709.4 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016458.txt b/Eawag/MSBNK-Eawag-EQ10016458.txt new file mode 100644 index 00000000000..b1b974efd5e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016458.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ10016458 +RECORD_TITLE: BI-0588; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100164 +CH$NAME: BI-0588 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H35F4N5O5 +CH$EXACT_MASS: 633.2574321 +CH$SMILES: CO[C@H]1CC[C@@H](CC1)N(C(=O)[C@H]1CC[C@H](C)CC1)C1=CC(F)=C(OC2=C(C=C(CN3N=CC=N3)C=N2)C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)/t18-,20-,21-,22- +CH$LINK: INCHIKEY LIMHMSHMIXSMHF-XHPGVBHPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-666 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.322 min +MS$FOCUSED_ION: BASE_PEAK 632.2504 +MS$FOCUSED_ION: PRECURSOR_M/Z 632.2502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-d9746348d62b19227e8f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 -0.14 + 76.0191 FHN4- 2 76.0191 0.97 + 87.0115 C6HN- 2 87.0114 0.14 + 88.0192 C6H2N- 2 88.0193 -0.34 + 89.0034 C6HO- 2 89.0033 0.79 + 114.0348 C8H4N- 2 114.0349 -0.7 + 116.0144 C7H2NO- 2 116.0142 1.49 + 125.0288 C6H4FNO- 2 125.0282 4.59 + 142.0294 C4H3FN4O- 2 142.0296 -1.53 + 149.0284 C8H4FNO- 2 149.0282 1.28 + 190.0309 C10H5FNO2- 2 190.031 -0.68 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 68.0254 26472284 999 + 76.0191 255598 9 + 87.0115 405593.4 15 + 88.0192 170653.8 6 + 89.0034 354600.1 13 + 114.0348 251679.7 9 + 116.0144 642703.2 24 + 125.0288 175716.4 6 + 142.0294 327696.8 12 + 149.0284 269846.8 10 + 190.0309 414767.7 15 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016459.txt b/Eawag/MSBNK-Eawag-EQ10016459.txt new file mode 100644 index 00000000000..7945f9532ca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016459.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10016459 +RECORD_TITLE: BI-0588; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100164 +CH$NAME: BI-0588 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H35F4N5O5 +CH$EXACT_MASS: 633.2574321 +CH$SMILES: CO[C@H]1CC[C@@H](CC1)N(C(=O)[C@H]1CC[C@H](C)CC1)C1=CC(F)=C(OC2=C(C=C(CN3N=CC=N3)C=N2)C(F)(F)F)C=C1C(O)=O +CH$IUPAC: InChI=1S/C31H35F4N5O5/c1-18-3-5-20(6-4-18)29(41)40(21-7-9-22(44-2)10-8-21)26-15-25(32)27(14-23(26)30(42)43)45-28-24(31(33,34)35)13-19(16-36-28)17-39-37-11-12-38-39/h11-16,18,20-22H,3-10,17H2,1-2H3,(H,42,43)/t18-,20-,21-,22- +CH$LINK: INCHIKEY LIMHMSHMIXSMHF-XHPGVBHPSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 66-666 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.322 min +MS$FOCUSED_ION: BASE_PEAK 632.2504 +MS$FOCUSED_ION: PRECURSOR_M/Z 632.2502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014i-9000000000-b32602386650fab43d5a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0254 C2H2N3- 1 68.0254 -0.36 + 87.0117 C6HN- 1 87.0114 2.86 + 88.0195 C6H2N- 2 88.0193 2.17 + 89.0035 C6HO- 2 89.0033 2.24 + 114.0351 C8H4N- 2 114.0349 1.45 + 116.0146 C7H2NO- 1 116.0142 3.86 + 136.0207 C7H3FNO- 2 136.0204 2.31 + 162.0362 C9H5FNO- 3 162.0361 1.07 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 68.0254 20182624 999 + 87.0117 450258.6 22 + 88.0195 383939 19 + 89.0035 535692.1 26 + 114.0351 477809.3 23 + 116.0146 459723 22 + 136.0207 648645.8 32 + 162.0362 288094.7 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016601.txt b/Eawag/MSBNK-Eawag-EQ10016601.txt new file mode 100644 index 00000000000..fd706882a3a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016601.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ10016601 +RECORD_TITLE: BI-0314; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100166 +CH$NAME: BI-0314 +CH$NAME: 1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$NAME: 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F3N4 +CH$EXACT_MASS: 286.140531204 +CH$SMILES: NC(=N)NC1=CC(=CC(=C1)C(F)(F)F)C1CCNCC1 +CH$IUPAC: InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20) +CH$LINK: PUBCHEM CID:134817550 +CH$LINK: INCHIKEY SVJLJEMEWHBCNB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.799 min +MS$FOCUSED_ION: BASE_PEAK 287.1475 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.1478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0090000000-c69d51208c0586a85814 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 287.1477 C13H18F3N4+ 1 287.1478 -0.37 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 287.1477 482842816 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016602.txt b/Eawag/MSBNK-Eawag-EQ10016602.txt new file mode 100644 index 00000000000..fd4c7962057 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016602.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ10016602 +RECORD_TITLE: BI-0314; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100166 +CH$NAME: BI-0314 +CH$NAME: 1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$NAME: 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F3N4 +CH$EXACT_MASS: 286.140531204 +CH$SMILES: NC(=N)NC1=CC(=CC(=C1)C(F)(F)F)C1CCNCC1 +CH$IUPAC: InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20) +CH$LINK: PUBCHEM CID:134817550 +CH$LINK: INCHIKEY SVJLJEMEWHBCNB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.799 min +MS$FOCUSED_ION: BASE_PEAK 287.1475 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.1478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0090000000-5515a34f03698b1793b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 245.1271 C12H16F3N2+ 1 245.126 4.38 + 270.1212 C13H15F3N3+ 1 270.1213 -0.32 + 287.1477 C13H18F3N4+ 1 287.1478 -0.26 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 245.1271 979458.9 2 + 270.1212 34621996 89 + 287.1477 388012416 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016603.txt b/Eawag/MSBNK-Eawag-EQ10016603.txt new file mode 100644 index 00000000000..f14053259b9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016603.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ10016603 +RECORD_TITLE: BI-0314; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100166 +CH$NAME: BI-0314 +CH$NAME: 1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$NAME: 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F3N4 +CH$EXACT_MASS: 286.140531204 +CH$SMILES: NC(=N)NC1=CC(=CC(=C1)C(F)(F)F)C1CCNCC1 +CH$IUPAC: InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20) +CH$LINK: PUBCHEM CID:134817550 +CH$LINK: INCHIKEY SVJLJEMEWHBCNB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.799 min +MS$FOCUSED_ION: BASE_PEAK 287.1475 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.1478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dr-0090000000-ef9b4c143c52e5292ecc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -2.24 + 84.0805 FH9N4+ 2 84.0806 -0.48 + 250.1146 C13H14F2N3+ 1 250.115 -1.71 + 270.1211 C13H15F3N3+ 1 270.1213 -0.66 + 287.1476 C13H18F3N4+ 1 287.1478 -0.79 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 56.0494 2847321 14 + 84.0805 2672654 13 + 250.1146 2875046.2 14 + 270.1211 194808720 999 + 287.1476 165589488 849 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016604.txt b/Eawag/MSBNK-Eawag-EQ10016604.txt new file mode 100644 index 00000000000..1fef7749b77 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016604.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ10016604 +RECORD_TITLE: BI-0314; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100166 +CH$NAME: BI-0314 +CH$NAME: 1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$NAME: 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F3N4 +CH$EXACT_MASS: 286.140531204 +CH$SMILES: NC(=N)NC1=CC(=CC(=C1)C(F)(F)F)C1CCNCC1 +CH$IUPAC: InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20) +CH$LINK: PUBCHEM CID:134817550 +CH$LINK: INCHIKEY SVJLJEMEWHBCNB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.799 min +MS$FOCUSED_ION: BASE_PEAK 287.1475 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.1478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-0090000000-0fae03be3175627909ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.31 + 56.0494 C3H6N+ 1 56.0495 -0.74 + 199.0477 C9H6F3N2+ 1 199.0478 -0.39 + 213.0627 C10H8F3N2+ 1 213.0634 -3.49 + 225.0637 C11H8F3N2+ 1 225.0634 1.17 + 228.0995 C12H13F3N+ 1 228.0995 0.38 + 236.0677 C13H9F3N+ 1 236.0682 -2.06 + 241.0953 C12H12F3N2+ 1 241.0947 2.31 + 245.1256 C12H16F3N2+ 1 245.126 -1.66 + 250.1143 C13H14F2N3+ 1 250.115 -2.87 + 270.1212 C13H15F3N3+ 1 270.1213 -0.21 + 287.1477 C13H18F3N4+ 1 287.1478 -0.37 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 55.0542 1800341 11 + 56.0494 18538762 114 + 199.0477 2896724.5 17 + 213.0627 1784682.4 11 + 225.0637 1982075.2 12 + 228.0995 1946906 12 + 236.0677 795481.9 4 + 241.0953 4130676.8 25 + 245.1256 7591517 46 + 250.1143 5761180 35 + 270.1212 161410736 999 + 287.1477 17785360 110 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016605.txt b/Eawag/MSBNK-Eawag-EQ10016605.txt new file mode 100644 index 00000000000..5bae23b830d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016605.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ10016605 +RECORD_TITLE: BI-0314; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100166 +CH$NAME: BI-0314 +CH$NAME: 1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$NAME: 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F3N4 +CH$EXACT_MASS: 286.140531204 +CH$SMILES: NC(=N)NC1=CC(=CC(=C1)C(F)(F)F)C1CCNCC1 +CH$IUPAC: InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20) +CH$LINK: PUBCHEM CID:134817550 +CH$LINK: INCHIKEY SVJLJEMEWHBCNB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.799 min +MS$FOCUSED_ION: BASE_PEAK 287.1475 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.1478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05fr-4390000000-0ce01c99d8d26d55c1e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.6 + 56.0494 C3H6N+ 1 56.0495 -1.22 + 58.0651 C3H8N+ 1 58.0651 0.01 + 82.0651 C5H8N+ 2 82.0651 -0.5 + 167.0725 C7H8FN4+ 2 167.0728 -1.64 + 170.0769 C9H10F2N+ 2 170.0776 -4.18 + 174.0521 C8H7F3N+ 1 174.0525 -2.15 + 188.068 C9H9F3N+ 1 188.0682 -1.08 + 198.0531 C10H7F3N+ 1 198.0525 3.13 + 199.0471 C9H6F3N2+ 1 199.0478 -3.07 + 213.0638 C10H8F3N2+ 1 213.0634 1.96 + 216.0995 C11H13F3N+ 1 216.0995 0.19 + 225.0633 C11H8F3N2+ 1 225.0634 -0.39 + 228.0984 C12H13F3N+ 1 228.0995 -4.84 + 241.0947 C12H12F3N2+ 1 241.0947 -0.23 + 245.1258 C12H16F3N2+ 1 245.126 -0.85 + 250.1152 C13H14F2N3+ 1 250.115 0.55 + 270.1213 C13H15F3N3+ 1 270.1213 0.02 + 287.1487 C13H18F3N4+ 1 287.1478 3.14 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 55.0541 3354765.5 111 + 56.0494 18486140 613 + 58.0651 1458878.5 48 + 82.0651 1052565.2 34 + 167.0725 1670958.4 55 + 170.0769 2081380.1 69 + 174.0521 2655952.2 88 + 188.068 1352526.6 44 + 198.0531 1244284.9 41 + 199.0471 7106859 235 + 213.0638 2790107 92 + 216.0995 1488869.1 49 + 225.0633 1948679.8 64 + 228.0984 934430.3 31 + 241.0947 4986954 165 + 245.1258 2054780.8 68 + 250.1152 1093324.8 36 + 270.1213 30088024 999 + 287.1487 785343.2 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016606.txt b/Eawag/MSBNK-Eawag-EQ10016606.txt new file mode 100644 index 00000000000..245801f8887 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016606.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10016606 +RECORD_TITLE: BI-0314; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100166 +CH$NAME: BI-0314 +CH$NAME: 1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$NAME: 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F3N4 +CH$EXACT_MASS: 286.140531204 +CH$SMILES: NC(=N)NC1=CC(=CC(=C1)C(F)(F)F)C1CCNCC1 +CH$IUPAC: InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20) +CH$LINK: PUBCHEM CID:134817550 +CH$LINK: INCHIKEY SVJLJEMEWHBCNB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.799 min +MS$FOCUSED_ION: BASE_PEAK 287.1475 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.1478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-9410000000-0a36e92be5532c6923a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -1.01 + 56.0494 C3H6N+ 1 56.0495 -0.67 + 82.0652 C5H8N+ 2 82.0651 0.98 + 84.0806 FH9N4+ 2 84.0806 0.42 + 130.0655 C9H8N+ 2 130.0651 2.86 + 174.0525 C8H7F3N+ 1 174.0525 -0.31 + 198.053 C10H7F3N+ 1 198.0525 2.59 + 199.0471 C9H6F3N2+ 1 199.0478 -3.53 + 213.0634 C10H8F3N2+ 1 213.0634 0.02 + 241.0938 C12H12F3N2+ 1 241.0947 -3.64 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 55.0542 5434831 316 + 56.0494 17171944 999 + 82.0652 1921620.5 111 + 84.0806 3829472.8 222 + 130.0655 1129258.4 65 + 174.0525 3189031 185 + 198.053 2674863.2 155 + 199.0471 8065395 469 + 213.0634 3212930.2 186 + 241.0938 1875959.8 109 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016607.txt b/Eawag/MSBNK-Eawag-EQ10016607.txt new file mode 100644 index 00000000000..f6191654407 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016607.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ10016607 +RECORD_TITLE: BI-0314; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100166 +CH$NAME: BI-0314 +CH$NAME: 1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$NAME: 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F3N4 +CH$EXACT_MASS: 286.140531204 +CH$SMILES: NC(=N)NC1=CC(=CC(=C1)C(F)(F)F)C1CCNCC1 +CH$IUPAC: InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20) +CH$LINK: PUBCHEM CID:134817550 +CH$LINK: INCHIKEY SVJLJEMEWHBCNB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.799 min +MS$FOCUSED_ION: BASE_PEAK 287.1475 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.1478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-8900000000-b76b8cef6f754c5aa5c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.04 + 56.0494 C3H6N+ 1 56.0495 -1.08 + 82.0652 C5H8N+ 2 82.0651 1.45 + 115.0543 C9H7+ 2 115.0542 0.38 + 130.0654 C9H8N+ 2 130.0651 1.92 + 145.0265 C7H4F3+ 1 145.026 3.99 + 151.0351 C4H4F3N3+ 2 151.0352 -0.77 + 174.0522 C8H7F3N+ 1 174.0525 -1.62 + 198.0523 C10H7F3N+ 1 198.0525 -1.19 + 199.0473 C9H6F3N2+ 1 199.0478 -2.15 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 55.0542 4080235.5 630 + 56.0494 6460048 999 + 82.0652 995109.2 153 + 115.0543 3543338.5 547 + 130.0654 1160210.2 179 + 145.0265 1520969.4 235 + 151.0351 2458169 380 + 174.0522 1216989.4 188 + 198.0523 878260.9 135 + 199.0473 1333832.5 206 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016608.txt b/Eawag/MSBNK-Eawag-EQ10016608.txt new file mode 100644 index 00000000000..241165300ff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016608.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ10016608 +RECORD_TITLE: BI-0314; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100166 +CH$NAME: BI-0314 +CH$NAME: 1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$NAME: 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F3N4 +CH$EXACT_MASS: 286.140531204 +CH$SMILES: NC(=N)NC1=CC(=CC(=C1)C(F)(F)F)C1CCNCC1 +CH$IUPAC: InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20) +CH$LINK: PUBCHEM CID:134817550 +CH$LINK: INCHIKEY SVJLJEMEWHBCNB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.799 min +MS$FOCUSED_ION: BASE_PEAK 287.1475 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.1478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0api-4900000000-4f1bbafc4a82cadf30d9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.6 + 56.0494 C3H6N+ 1 56.0495 -1.22 + 68.9947 CF3+ 1 68.9947 0.83 + 102.0466 C8H6+ 2 102.0464 1.75 + 109.045 C7H6F+ 2 109.0448 2 + 115.0544 C9H7+ 2 115.0542 1.77 + 127.0358 C7H5F2+ 1 127.0354 3.65 + 130.0651 C9H8N+ 2 130.0651 0.16 + 133.045 C9H6F+ 2 133.0448 1.24 + 145.0265 C7H4F3+ 1 145.026 3.77 + 164.0435 C10H6F2+ 2 164.0432 1.5 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.0542 2447629.2 554 + 56.0494 4089217.8 925 + 68.9947 821693.7 186 + 102.0466 2038747.2 461 + 109.045 1037275.7 234 + 115.0544 4411809.5 999 + 127.0358 1085607 245 + 130.0651 2544316.2 576 + 133.045 1808991.5 409 + 145.0265 2099690.8 475 + 164.0435 1000381.3 226 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016609.txt b/Eawag/MSBNK-Eawag-EQ10016609.txt new file mode 100644 index 00000000000..c97659887b2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016609.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10016609 +RECORD_TITLE: BI-0314; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100166 +CH$NAME: BI-0314 +CH$NAME: 1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$NAME: 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F3N4 +CH$EXACT_MASS: 286.140531204 +CH$SMILES: NC(=N)NC1=CC(=CC(=C1)C(F)(F)F)C1CCNCC1 +CH$IUPAC: InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20) +CH$LINK: PUBCHEM CID:134817550 +CH$LINK: INCHIKEY SVJLJEMEWHBCNB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-314 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.799 min +MS$FOCUSED_ION: BASE_PEAK 287.1475 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.1478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0zgi-6900000000-1667324e7fc69414dd89 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.03 + 56.0494 C3H6N+ 1 56.0495 -0.61 + 68.9948 CF3+ 1 68.9947 1.49 + 89.0385 C7H5+ 2 89.0386 -0.67 + 102.0467 C8H6+ 2 102.0464 2.79 + 103.0547 C8H7+ 1 103.0542 4.49 + 130.065 C9H8N+ 2 130.0651 -0.66 + 133.0448 C9H6F+ 2 133.0448 -0.36 + 151.0349 C4H4F3N3+ 2 151.0352 -1.88 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0542 1201307.2 610 + 56.0494 1468769.9 746 + 68.9948 1352563.9 687 + 89.0385 1893928.5 962 + 102.0467 1966607.9 999 + 103.0547 1166748.9 592 + 130.065 1805104.5 916 + 133.0448 1394459.9 708 + 151.0349 1390427.9 706 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016651.txt b/Eawag/MSBNK-Eawag-EQ10016651.txt new file mode 100644 index 00000000000..6dc171b3db1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016651.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10016651 +RECORD_TITLE: BI-0314; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100166 +CH$NAME: BI-0314 +CH$NAME: 1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$NAME: 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F3N4 +CH$EXACT_MASS: 286.140531204 +CH$SMILES: NC(=N)NC1=CC(=CC(=C1)C(F)(F)F)C1CCNCC1 +CH$IUPAC: InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20) +CH$LINK: PUBCHEM CID:134817550 +CH$LINK: INCHIKEY SVJLJEMEWHBCNB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.810 min +MS$FOCUSED_ION: BASE_PEAK 331.1386 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.1333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000i-0090000000-c444499ce62564514b27 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 243.1114 C12H14F3N2- 1 243.1115 -0.37 + 285.1332 C13H16F3N4- 1 285.1333 -0.16 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 243.1114 133208.7 68 + 285.1332 1933943 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016652.txt b/Eawag/MSBNK-Eawag-EQ10016652.txt new file mode 100644 index 00000000000..4e5c0f47edc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016652.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10016652 +RECORD_TITLE: BI-0314; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100166 +CH$NAME: BI-0314 +CH$NAME: 1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$NAME: 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F3N4 +CH$EXACT_MASS: 286.140531204 +CH$SMILES: NC(=N)NC1=CC(=CC(=C1)C(F)(F)F)C1CCNCC1 +CH$IUPAC: InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20) +CH$LINK: PUBCHEM CID:134817550 +CH$LINK: INCHIKEY SVJLJEMEWHBCNB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.810 min +MS$FOCUSED_ION: BASE_PEAK 331.1386 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.1333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-893d5aba6f93e9d496bd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 243.1114 C12H14F3N2- 1 243.1115 -0.12 + 285.1333 C13H16F3N4- 1 285.1333 0.27 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 243.1114 714302.3 999 + 285.1333 278988.4 390 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016653.txt b/Eawag/MSBNK-Eawag-EQ10016653.txt new file mode 100644 index 00000000000..a3618a35ffc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016653.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ10016653 +RECORD_TITLE: BI-0314; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100166 +CH$NAME: BI-0314 +CH$NAME: 1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$NAME: 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F3N4 +CH$EXACT_MASS: 286.140531204 +CH$SMILES: NC(=N)NC1=CC(=CC(=C1)C(F)(F)F)C1CCNCC1 +CH$IUPAC: InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20) +CH$LINK: PUBCHEM CID:134817550 +CH$LINK: INCHIKEY SVJLJEMEWHBCNB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.810 min +MS$FOCUSED_ION: BASE_PEAK 331.1386 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.1333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-b26c65e27b70db5c1db7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 243.1114 C12H14F3N2- 1 243.1115 -0.06 + 268.1065 C13H13F3N3- 1 268.1067 -0.79 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 243.1114 967448.7 999 + 268.1065 21898.2 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016654.txt b/Eawag/MSBNK-Eawag-EQ10016654.txt new file mode 100644 index 00000000000..6ce92bb049b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016654.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ10016654 +RECORD_TITLE: BI-0314; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100166 +CH$NAME: BI-0314 +CH$NAME: 1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$NAME: 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F3N4 +CH$EXACT_MASS: 286.140531204 +CH$SMILES: NC(=N)NC1=CC(=CC(=C1)C(F)(F)F)C1CCNCC1 +CH$IUPAC: InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20) +CH$LINK: PUBCHEM CID:134817550 +CH$LINK: INCHIKEY SVJLJEMEWHBCNB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.810 min +MS$FOCUSED_ION: BASE_PEAK 331.1386 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.1333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-fcf7d7569ba9bb9950db +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.038 C7H5F3N- 1 160.038 0.21 + 186.0537 C9H7F3N- 1 186.0536 0.45 + 200.0695 C10H9F3N- 1 200.0693 1.31 + 241.0963 C12H12F3N2- 1 241.0958 1.89 + 243.1114 C12H14F3N2- 1 243.1115 -0.31 + 268.106 C13H13F3N3- 1 268.1067 -2.5 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 160.038 20828.7 28 + 186.0537 13942.3 18 + 200.0695 6614 8 + 241.0963 69880.3 94 + 243.1114 739184.9 999 + 268.106 44422.3 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016655.txt b/Eawag/MSBNK-Eawag-EQ10016655.txt new file mode 100644 index 00000000000..8d19b34aee4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016655.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ10016655 +RECORD_TITLE: BI-0314; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100166 +CH$NAME: BI-0314 +CH$NAME: 1-[3-Piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$NAME: 2-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H17F3N4 +CH$EXACT_MASS: 286.140531204 +CH$SMILES: NC(=N)NC1=CC(=CC(=C1)C(F)(F)F)C1CCNCC1 +CH$IUPAC: InChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20) +CH$LINK: PUBCHEM CID:134817550 +CH$LINK: INCHIKEY SVJLJEMEWHBCNB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-312 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.810 min +MS$FOCUSED_ION: BASE_PEAK 331.1386 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.1333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0290000000-ce6b26d467d255a2357a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0383 C7H5F3N- 1 160.038 1.83 + 174.0537 C8H7F3N- 1 174.0536 0.3 + 186.0532 C9H7F3N- 1 186.0536 -2.01 + 188.0693 C9H9F3N- 1 188.0693 0.07 + 200.0698 C10H9F3N- 1 200.0693 2.84 + 212.0694 C11H9F3N- 1 212.0693 0.8 + 241.0956 C12H12F3N2- 1 241.0958 -1.02 + 243.1115 C12H14F3N2- 1 243.1115 0.13 + 268.1076 C13H13F3N3- 1 268.1067 3.3 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 160.0383 53628.2 206 + 174.0537 7963.6 30 + 186.0532 36463.5 140 + 188.0693 13910 53 + 200.0698 14039.2 53 + 212.0694 27763.2 106 + 241.0956 103000 396 + 243.1115 259793.3 999 + 268.1076 34340.7 132 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016701.txt b/Eawag/MSBNK-Eawag-EQ10016701.txt new file mode 100644 index 00000000000..9bfd5718ee7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016701.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ10016701 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.502 min +MS$FOCUSED_ION: BASE_PEAK 408.1777 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.1779 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000900000-197531aa1558c3920e8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 151.05 C7H7N2O2+ 1 151.0502 -1.31 + 256.1075 C14H14N3O2+ 2 256.1081 -2.18 + 258.1348 C13H16N5O+ 1 258.1349 -0.61 + 284.1146 C14H14N5O2+ 2 284.1142 1.58 + 380.1714 C20H22N5O3+ 1 380.1717 -0.87 + 408.178 C20H22N7O3+ 1 408.1779 0.35 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 151.05 8109166.5 13 + 256.1075 3162217.8 5 + 258.1348 2683517.5 4 + 284.1146 25701878 42 + 380.1714 4593625 7 + 408.178 600630528 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016702.txt b/Eawag/MSBNK-Eawag-EQ10016702.txt new file mode 100644 index 00000000000..c584cbef865 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016702.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10016702 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.502 min +MS$FOCUSED_ION: BASE_PEAK 408.1777 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.1779 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001j-0980100000-ee784ac3b8e340277532 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0541 C6H7+ 1 79.0542 -2.14 + 96.0808 C6H10N+ 1 96.0808 0.13 + 107.0603 C6H7N2+ 1 107.0604 -0.63 + 118.0286 C7H4NO+ 1 118.0287 -0.98 + 122.0597 C7H8NO+ 1 122.06 -2.65 + 125.0713 C6H9N2O+ 1 125.0709 2.6 + 139.0866 C7H11N2O+ 1 139.0866 0.43 + 145.0512 C7H5N4+ 1 145.0509 2.55 + 146.0348 C7H4N3O+ 1 146.0349 -0.44 + 151.0502 C7H7N2O2+ 1 151.0502 -0.3 + 159.0556 C9H7N2O+ 1 159.0553 2.16 + 163.0611 C7H7N4O+ 1 163.0614 -2.11 + 256.1084 C14H14N3O2+ 2 256.1081 1.4 + 258.1349 C13H16N5O+ 1 258.1349 -0.26 + 284.1142 C14H14N5O2+ 2 284.1142 0.08 + 380.171 C20H22N5O3+ 1 380.1717 -1.75 + 408.1781 C20H22N7O3+ 1 408.1779 0.57 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 79.0541 2998531.2 12 + 96.0808 8899000 38 + 107.0603 7762999 33 + 118.0286 5676142 24 + 122.0597 1100296.4 4 + 125.0713 4322160.5 18 + 139.0866 8441524 36 + 145.0512 1556482.2 6 + 146.0348 172401968 745 + 151.0502 42669472 184 + 159.0556 938490.2 4 + 163.0611 3730852.5 16 + 256.1084 12434838 53 + 258.1349 3167840.8 13 + 284.1142 231172352 999 + 380.171 3949854.8 17 + 408.1781 42989080 185 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016703.txt b/Eawag/MSBNK-Eawag-EQ10016703.txt new file mode 100644 index 00000000000..0b52b1c2bd1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016703.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10016703 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.502 min +MS$FOCUSED_ION: BASE_PEAK 408.1777 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.1779 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0900000000-69f5039362e36a9d1047 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -2.64 + 68.0493 C4H6N+ 1 68.0495 -3.28 + 79.0542 C6H7+ 1 79.0542 -0.01 + 80.0495 C5H6N+ 1 80.0495 -0.32 + 85.0396 C3H5N2O+ 1 85.0396 -0.59 + 90.034 C6H4N+ 1 90.0338 2.12 + 92.0497 C6H6N+ 1 92.0495 2.55 + 94.0652 C6H8N+ 1 94.0651 0.91 + 96.0807 C6H10N+ 1 96.0808 -0.43 + 107.0604 C6H7N2+ 1 107.0604 0.23 + 118.0288 C7H4NO+ 1 118.0287 0.25 + 122.0598 C7H8NO+ 1 122.06 -1.65 + 125.0707 C6H9N2O+ 1 125.0709 -2.04 + 139.0868 C7H11N2O+ 1 139.0866 1.52 + 146.0348 C7H4N3O+ 1 146.0349 -0.33 + 147.0381 C2H5N5O3+ 1 147.0387 -3.77 + 151.0502 C7H7N2O2+ 1 151.0502 0.2 + 159.0552 C9H7N2O+ 1 159.0553 -0.63 + 163.0612 C7H7N4O+ 1 163.0614 -1.64 + 256.1079 C14H14N3O2+ 2 256.1081 -0.75 + 284.1143 C14H14N5O2+ 2 284.1142 0.5 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 67.054 1190898.9 3 + 68.0493 1763133.1 4 + 79.0542 16003142 42 + 80.0495 2082871.4 5 + 85.0396 2741474.8 7 + 90.034 3377998.2 9 + 92.0497 5098046.5 13 + 94.0652 2254645 6 + 96.0807 19072568 51 + 107.0604 29329948 78 + 118.0288 68227120 182 + 122.0598 3550989.2 9 + 125.0707 7703493 20 + 139.0868 7753113 20 + 146.0348 373181472 999 + 147.0381 3842484.2 10 + 151.0502 13242935 35 + 159.0552 1390044.9 3 + 163.0612 5170375.5 13 + 256.1079 6536013.5 17 + 284.1143 26177408 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016704.txt b/Eawag/MSBNK-Eawag-EQ10016704.txt new file mode 100644 index 00000000000..ad54e09edec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016704.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10016704 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.502 min +MS$FOCUSED_ION: BASE_PEAK 408.1777 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.1779 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kb-1900000000-b148d16399b756d08f49 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0232 C5H3+ 1 63.0229 4.67 + 65.0386 C5H5+ 1 65.0386 -0.15 + 66.0339 C4H4N+ 1 66.0338 1.58 + 67.0544 C5H7+ 1 67.0542 2.71 + 68.0493 C4H6N+ 1 68.0495 -2.5 + 77.0384 C6H5+ 1 77.0386 -2.09 + 79.0542 C6H7+ 1 79.0542 -0.01 + 80.0496 C5H6N+ 1 80.0495 1.21 + 81.0335 C5H5O+ 1 81.0335 -0.01 + 85.0395 C3H5N2O+ 1 85.0396 -1.85 + 90.0338 C6H4N+ 1 90.0338 -0.68 + 92.0496 C6H6N+ 1 92.0495 1.31 + 94.065 C6H8N+ 1 94.0651 -1.03 + 95.049 C6H7O+ 1 95.0491 -1.91 + 96.0808 C6H10N+ 1 96.0808 0.05 + 104.0495 C7H6N+ 1 104.0495 0.01 + 107.0604 C6H7N2+ 1 107.0604 -0.2 + 118.0288 C7H4NO+ 1 118.0287 0.5 + 122.0604 C7H8NO+ 1 122.06 3.04 + 125.0713 C6H9N2O+ 1 125.0709 2.9 + 139.0872 C7H11N2O+ 1 139.0866 4.16 + 146.0349 C7H4N3O+ 1 146.0349 -0.12 + 147.0385 C2H5N5O3+ 1 147.0387 -1.39 + 151.0499 C7H7N2O2+ 1 151.0502 -2.32 + 163.0608 C7H7N4O+ 2 163.0614 -4.17 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 63.0232 1306350.5 4 + 65.0386 2188912.5 7 + 66.0339 2174106.5 7 + 67.0544 3777763.2 13 + 68.0493 2658365 9 + 77.0384 2638588.5 9 + 79.0542 23103716 83 + 80.0496 2946338.5 10 + 81.0335 3188883.5 11 + 85.0395 2587226.5 9 + 90.0338 21820296 79 + 92.0496 7954244.5 28 + 94.065 4749269.5 17 + 95.049 1177814 4 + 96.0808 12151578 44 + 104.0495 1639290.9 5 + 107.0604 30447146 110 + 118.0288 149803488 544 + 122.0604 1708837.2 6 + 125.0713 4674629.5 16 + 139.0872 1776826.4 6 + 146.0349 275031168 999 + 147.0385 1663473.4 6 + 151.0499 3706013 13 + 163.0608 2337531 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016705.txt b/Eawag/MSBNK-Eawag-EQ10016705.txt new file mode 100644 index 00000000000..74f86199743 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016705.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10016705 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.502 min +MS$FOCUSED_ION: BASE_PEAK 408.1777 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.1779 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014j-3900000000-9fff7a7b7e9c7554e6e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.84 + 66.0341 C4H4N+ 1 66.0338 4 + 67.0545 C5H7+ 1 67.0542 3.39 + 68.0497 C4H6N+ 1 68.0495 3.11 + 77.0386 C6H5+ 1 77.0386 0.19 + 79.0542 C6H7+ 1 79.0542 0.28 + 80.0496 C5H6N+ 1 80.0495 1.59 + 81.0335 C5H5O+ 1 81.0335 -0.48 + 81.0575 C5H7N+ 1 81.0573 2.74 + 85.0399 C3H5N2O+ 1 85.0396 3 + 90.0338 C6H4N+ 1 90.0338 0.25 + 92.0498 C6H6N+ 1 92.0495 3.55 + 94.0654 C6H8N+ 1 94.0651 3.1 + 95.0493 C6H7O+ 1 95.0491 1.22 + 96.081 C6H10N+ 1 96.0808 1.88 + 104.05 C7H6N+ 1 104.0495 4.71 + 107.0604 C6H7N2+ 1 107.0604 -0.13 + 118.0289 C7H4NO+ 1 118.0287 1.15 + 118.0397 C6H4N3+ 1 118.04 -2.56 + 125.0712 C6H9N2O+ 1 125.0709 2.11 + 136.0505 C6H6N3O+ 1 136.0505 -0.25 + 146.0348 C7H4N3O+ 1 146.0349 -0.54 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 63.0229 10635617 60 + 66.0341 3037676.2 17 + 67.0545 3711187.8 20 + 68.0497 2939296 16 + 77.0386 5277118.5 29 + 79.0542 20242282 114 + 80.0496 4729187 26 + 81.0335 7247906 40 + 81.0575 2047979.1 11 + 85.0399 2702364.2 15 + 90.0338 62561416 353 + 92.0498 5516737.5 31 + 94.0654 4079190.8 23 + 95.0493 2906856.5 16 + 96.081 3985265 22 + 104.05 1156083.6 6 + 107.0604 22761532 128 + 118.0289 176775024 999 + 118.0397 15163199 85 + 125.0712 1988409.1 11 + 136.0505 1050552.5 5 + 146.0348 135945648 768 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016706.txt b/Eawag/MSBNK-Eawag-EQ10016706.txt new file mode 100644 index 00000000000..a5a74d6c974 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016706.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10016706 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.502 min +MS$FOCUSED_ION: BASE_PEAK 408.1777 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.1779 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-014l-8900000000-812a46f45b4a84daa90d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.9 + 63.0229 C5H3+ 1 63.0229 -0.11 + 64.0181 C4H2N+ 1 64.0182 -1.01 + 65.0387 C5H5+ 1 65.0386 1.26 + 66.034 C4H4N+ 1 66.0338 2.15 + 67.0542 C5H7+ 1 67.0542 -0.14 + 68.0496 C4H6N+ 1 68.0495 1.54 + 77.0385 C6H5+ 1 77.0386 -0.9 + 79.0542 C6H7+ 1 79.0542 -0.01 + 80.0494 C5H6N+ 1 80.0495 -1.27 + 81.0335 C5H5O+ 1 81.0335 -0.48 + 81.0574 C5H7N+ 1 81.0573 0.86 + 85.0397 C3H5N2O+ 1 85.0396 0.94 + 90.0338 C6H4N+ 1 90.0338 0.09 + 92.0494 C6H6N+ 1 92.0495 -0.85 + 94.0655 C6H8N+ 1 94.0651 3.51 + 95.049 C6H7O+ 1 95.0491 -1.83 + 96.081 C6H10N+ 1 96.0808 2.12 + 105.0451 C6H5N2+ 1 105.0447 3.11 + 106.0291 C6H4NO+ 1 106.0287 3.65 + 107.0604 C6H7N2+ 1 107.0604 0.37 + 118.029 C7H4NO+ 1 118.0287 1.86 + 118.04 C6H4N3+ 1 118.04 -0.1 + 136.0504 C6H6N3O+ 1 136.0505 -1.26 + 146.0346 C7H4N3O+ 1 146.0349 -2.11 + 146.047 C8H6N2O+ 1 146.0475 -3.28 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 53.0386 2513997.5 17 + 63.0229 37560276 256 + 64.0181 1122826.8 7 + 65.0387 8547237 58 + 66.034 3176410.8 21 + 67.0542 3399097.2 23 + 68.0496 2824496 19 + 77.0385 8522875 58 + 79.0542 16801398 114 + 80.0494 5383372 36 + 81.0335 12841007 87 + 81.0574 2877406.5 19 + 85.0397 2911698 19 + 90.0338 124837880 852 + 92.0494 5927908.5 40 + 94.0655 2561750.5 17 + 95.049 6044076 41 + 96.081 2958128.5 20 + 105.0451 3966614.8 27 + 106.0291 2935396 20 + 107.0604 10733158 73 + 118.029 146328448 999 + 118.04 23962874 163 + 136.0504 2203134 15 + 146.0346 60304904 411 + 146.047 8662261 59 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016707.txt b/Eawag/MSBNK-Eawag-EQ10016707.txt new file mode 100644 index 00000000000..ce9b64fcef8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016707.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10016707 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.502 min +MS$FOCUSED_ION: BASE_PEAK 408.1777 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.1779 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03dl-9100000000-09e3a70bff7acfc9bbe9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.32 + 52.0181 C3H2N+ 1 52.0182 -1.15 + 53.0386 C4H5+ 1 53.0386 -0.39 + 56.013 C2H2NO+ 1 56.0131 -1.95 + 62.0151 C5H2+ 1 62.0151 0.44 + 63.0229 C5H3+ 1 63.0229 0.01 + 64.0182 C4H2N+ 1 64.0182 0.06 + 65.0385 C5H5+ 1 65.0386 -0.5 + 66.0337 C4H4N+ 1 66.0338 -1.89 + 67.0542 C5H7+ 1 67.0542 -1.05 + 68.0493 C4H6N+ 1 68.0495 -2.05 + 77.0387 C6H5+ 1 77.0386 1.18 + 79.0542 C6H7+ 1 79.0542 -0.69 + 80.0493 C5H6N+ 1 80.0495 -2.32 + 81.0334 C5H5O+ 1 81.0335 -0.86 + 81.0572 C5H7N+ 1 81.0573 -0.84 + 85.0396 C3H5N2O+ 1 85.0396 -0.68 + 90.0338 C6H4N+ 1 90.0338 -0.08 + 92.0495 C6H6N+ 1 92.0495 0.56 + 94.0652 C6H8N+ 1 94.0651 0.59 + 95.0489 C6H7O+ 1 95.0491 -2.39 + 105.0444 C6H5N2+ 1 105.0447 -2.99 + 118.0287 C7H4NO+ 1 118.0287 -0.53 + 118.0398 C6H4N3+ 1 118.04 -1.2 + 146.0346 C7H4N3O+ 1 146.0349 -2.21 + 146.0475 C8H6N2O+ 1 146.0475 0.07 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 51.023 2021194.6 15 + 52.0181 2613546 19 + 53.0386 3718658.5 27 + 56.013 1029858.9 7 + 62.0151 3590174 27 + 63.0229 132719376 999 + 64.0182 3960984.2 29 + 65.0385 10048343 75 + 66.0337 3117517.8 23 + 67.0542 3230463.8 24 + 68.0493 1429462.5 10 + 77.0387 12948141 97 + 79.0542 5259063 39 + 80.0493 5575651.5 41 + 81.0334 7246192.5 54 + 81.0572 2404714.8 18 + 85.0396 1301800.1 9 + 90.0338 131058144 986 + 92.0495 1787215 13 + 94.0652 1334981.9 10 + 95.0489 7717078.5 58 + 105.0444 2727283 20 + 118.0287 35967920 270 + 118.0398 14397769 108 + 146.0346 4342876.5 32 + 146.0475 4549641.5 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016708.txt b/Eawag/MSBNK-Eawag-EQ10016708.txt new file mode 100644 index 00000000000..ef795dcb533 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016708.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ10016708 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.502 min +MS$FOCUSED_ION: BASE_PEAK 408.1777 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.1779 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-2ab527a433bcf717286e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.62 + 52.0182 C3H2N+ 1 52.0182 0.69 + 53.0385 C4H5+ 1 53.0386 -1.69 + 62.0151 C5H2+ 1 62.0151 -0.73 + 63.0229 C5H3+ 1 63.0229 0.07 + 64.0182 C4H2N+ 1 64.0182 0.18 + 65.0385 C5H5+ 1 65.0386 -0.62 + 66.0339 C4H4N+ 1 66.0338 0.77 + 77.0386 C6H5+ 1 77.0386 -0.21 + 79.0544 C6H7+ 1 79.0542 1.72 + 80.0496 C5H6N+ 1 80.0495 1.97 + 81.0337 C5H5O+ 1 81.0335 2.15 + 90.0338 C6H4N+ 1 90.0338 0.17 + 95.0491 C6H7O+ 1 95.0491 -0.95 + 105.045 C6H5N2+ 1 105.0447 2.45 + 118.0288 C7H4NO+ 1 118.0287 0.31 + 118.0399 C6H4N3+ 1 118.04 -0.49 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 51.0229 7798019 37 + 52.0182 7453331 35 + 53.0385 3230860 15 + 62.0151 13432798 64 + 63.0229 208296928 999 + 64.0182 9083596 43 + 65.0385 9360278 44 + 66.0339 1595610.2 7 + 77.0386 12545886 60 + 79.0544 2364079 11 + 80.0496 3629689.2 17 + 81.0337 2283739 10 + 90.0338 63196544 303 + 95.0491 6191556 29 + 105.045 2584589 12 + 118.0288 6102639 29 + 118.0399 3823279.5 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016709.txt b/Eawag/MSBNK-Eawag-EQ10016709.txt new file mode 100644 index 00000000000..ba0f92cc9ef --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016709.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10016709 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.502 min +MS$FOCUSED_ION: BASE_PEAK 408.1777 +MS$FOCUSED_ION: PRECURSOR_M/Z 408.1779 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-540b079f081d22aa13e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.21 + 51.0228 C4H3+ 1 51.0229 -2.26 + 52.0182 C3H2N+ 1 52.0182 -0.41 + 53.0385 C4H5+ 1 53.0386 -0.9 + 62.0151 C5H2+ 1 62.0151 0.31 + 63.0229 C5H3+ 1 63.0229 0.07 + 64.0182 C4H2N+ 1 64.0182 0.18 + 65.0384 C5H5+ 1 65.0386 -2.03 + 77.0384 C6H5+ 1 77.0386 -1.69 + 80.0494 C5H6N+ 1 80.0495 -0.89 + 90.0338 C6H4N+ 1 90.0338 -0.17 + 95.0491 C6H7O+ 1 95.0491 -0.95 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 50.0152 2271783.2 12 + 51.0228 7458612 41 + 52.0182 6526164 36 + 53.0385 1789190.4 9 + 62.0151 35822576 197 + 63.0229 180972688 999 + 64.0182 9592869 52 + 65.0384 5209649.5 28 + 77.0384 3266514 18 + 80.0494 2497373.2 13 + 90.0338 16486306 91 + 95.0491 2592546.2 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016751.txt b/Eawag/MSBNK-Eawag-EQ10016751.txt new file mode 100644 index 00000000000..bf95f50daa7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016751.txt @@ -0,0 +1,42 @@ +ACCESSION: MSBNK-Eawag-EQ10016751 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.513 min +MS$FOCUSED_ION: BASE_PEAK 406.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.1633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000900000-5860bba2f4e20660b233 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 406.1633 C20H20N7O3- 1 406.1633 -0.11 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 406.1633 175604080 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016752.txt b/Eawag/MSBNK-Eawag-EQ10016752.txt new file mode 100644 index 00000000000..e999afaf092 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016752.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ10016752 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.513 min +MS$FOCUSED_ION: BASE_PEAK 406.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.1633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0000900000-c8e016457ea6fbcc11c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0349 C6H4N- 1 90.0349 0.23 + 118.041 C6H4N3- 1 118.0411 -0.75 + 196.0875 C12H10N3- 1 196.088 -2.69 + 256.1208 C13H14N5O- 2 256.1204 1.64 + 284.1155 C14H14N5O2- 2 284.1153 0.74 + 334.1666 C19H20N5O- 1 334.1673 -2.14 + 406.1634 C20H20N7O3- 1 406.1633 0.19 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 90.0349 735126.5 4 + 118.041 917487.9 5 + 196.0875 833550.6 5 + 256.1208 1045847.1 6 + 284.1155 442139.6 2 + 334.1666 1892562.8 11 + 406.1634 159315008 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016753.txt b/Eawag/MSBNK-Eawag-EQ10016753.txt new file mode 100644 index 00000000000..93dc0b9079c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016753.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10016753 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.513 min +MS$FOCUSED_ION: BASE_PEAK 406.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.1633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-4330900000-99c254063f72e2bb08ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.027 C6H3N- 1 89.0271 -1.08 + 90.0349 C6H4N- 1 90.0349 -0.19 + 93.0458 C5H5N2- 1 93.0458 -0.48 + 117.0331 C6H3N3- 1 117.0332 -1.35 + 118.0411 C6H4N3- 1 118.0411 0.15 + 120.0453 C7H6NO- 1 120.0455 -1.15 + 123.0563 C6H7N2O- 1 123.0564 -0.46 + 132.0329 C7H4N2O- 1 132.0329 0.12 + 133.0409 C7H5N2O- 1 133.0407 1.16 + 161.0468 C7H5N4O- 1 161.0469 -0.45 + 173.0468 C8H5N4O- 1 173.0469 -0.26 + 196.0877 C12H10N3- 1 196.088 -1.83 + 226.0978 C11H10N6- 2 226.0972 2.62 + 227.0939 C12H11N4O- 1 227.0938 0.48 + 239.0942 C13H11N4O- 2 239.0938 1.36 + 254.105 C13H12N5O- 2 254.1047 0.98 + 256.1203 C13H14N5O- 1 256.1204 -0.26 + 284.115 C14H14N5O2- 1 284.1153 -0.88 + 334.1665 C19H20N5O- 1 334.1673 -2.6 + 406.1633 C20H20N7O3- 1 406.1633 0.04 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 89.027 488684.2 11 + 90.0349 18091518 435 + 93.0458 341586.1 8 + 117.0331 535965.6 12 + 118.0411 8655821 208 + 120.0453 731319.5 17 + 123.0563 367213 8 + 132.0329 232488.6 5 + 133.0409 452873 10 + 161.0468 1865032.8 44 + 173.0468 2478491.2 59 + 196.0877 1713599.8 41 + 226.0978 497827.6 11 + 227.0939 776913.2 18 + 239.0942 1065439.1 25 + 254.105 6100322.5 146 + 256.1203 8191395.5 197 + 284.115 1456142.9 35 + 334.1665 1014574.2 24 + 406.1633 41521644 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016754.txt b/Eawag/MSBNK-Eawag-EQ10016754.txt new file mode 100644 index 00000000000..ec526f1db05 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016754.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ10016754 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.513 min +MS$FOCUSED_ION: BASE_PEAK 406.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.1633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9640000000-9ad83432b4c4906fe008 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0035 C3N- 1 50.0036 -1.91 + 90.0349 C6H4N- 1 90.0349 -0.44 + 93.0459 C5H5N2- 1 93.0458 0.83 + 115.0303 C7H3N2- 1 115.0302 0.73 + 117.0225 C7H3NO- 1 117.022 4.29 + 117.0331 C6H3N3- 1 117.0332 -0.95 + 118.0411 C6H4N3- 1 118.0411 0.09 + 123.0565 C6H7N2O- 1 123.0564 0.66 + 132.033 C7H4N2O- 1 132.0329 0.36 + 133.0408 C7H5N2O- 1 133.0407 0.47 + 143.036 C7H3N4- 1 143.0363 -2.26 + 145.0277 C7H3N3O- 1 145.0282 -2.88 + 145.0405 C8H5N2O- 1 145.0407 -1.75 + 161.0468 C7H5N4O- 1 161.0469 -0.26 + 173.0468 C8H5N4O- 1 173.0469 -0.44 + 187.0632 C9H7N4O- 2 187.0625 3.55 + 196.0886 C12H10N3- 2 196.088 3.15 + 226.0978 C11H10N6- 2 226.0972 2.35 + 227.0937 C12H11N4O- 1 227.0938 -0.39 + 239.0941 C13H11N4O- 2 239.0938 1.16 + 254.1049 C13H12N5O- 2 254.1047 0.56 + 256.1207 C13H14N5O- 2 256.1204 1.05 + 284.1154 C14H14N5O2- 2 284.1153 0.31 + 406.1628 C20H20N7O3- 1 406.1633 -1.31 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 50.0035 391226.3 11 + 90.0349 34056264 999 + 93.0459 871625.6 25 + 115.0303 468739.3 13 + 117.0225 450249.8 13 + 117.0331 2410138.8 70 + 118.0411 10857031 318 + 123.0565 174581.6 5 + 132.033 555676.8 16 + 133.0408 556276.4 16 + 143.036 498765.8 14 + 145.0277 245019.1 7 + 145.0405 246647 7 + 161.0468 2970142.2 87 + 173.0468 6747097.5 197 + 187.0632 218770.7 6 + 196.0886 277373.9 8 + 226.0978 586593.8 17 + 227.0937 1521975.1 44 + 239.0941 377891.2 11 + 254.1049 10135565 297 + 256.1207 3479687.8 102 + 284.1154 416573.5 12 + 406.1628 1692203.6 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016755.txt b/Eawag/MSBNK-Eawag-EQ10016755.txt new file mode 100644 index 00000000000..c22f3c285a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016755.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10016755 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.513 min +MS$FOCUSED_ION: BASE_PEAK 406.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.1633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9610000000-a19742c6faacbc0f06c6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.16 + 64.019 C4H2N- 1 64.0193 -4.13 + 89.027 C6H3N- 1 89.0271 -1.34 + 90.0349 C6H4N- 1 90.0349 -0.53 + 93.0457 C5H5N2- 1 93.0458 -0.89 + 105.0222 C6H3NO- 1 105.022 1.45 + 115.0301 C7H3N2- 1 115.0302 -0.33 + 117.0222 C7H3NO- 1 117.022 1.29 + 117.0331 C6H3N3- 1 117.0332 -1.35 + 118.0411 C6H4N3- 1 118.0411 0.15 + 132.0327 C7H4N2O- 1 132.0329 -1.26 + 133.0403 C7H5N2O- 1 133.0407 -3.54 + 143.0365 C7H3N4- 1 143.0363 0.94 + 145.0277 C7H3N3O- 1 145.0282 -2.88 + 145.0411 C8H5N2O- 1 145.0407 2.46 + 161.0466 C7H5N4O- 1 161.0469 -1.68 + 173.0469 C8H5N4O- 1 173.0469 -0.09 + 227.0927 C12H11N4O- 2 227.0938 -4.96 + 254.1048 C13H12N5O- 1 254.1047 0.2 + 256.1203 C13H14N5O- 1 256.1204 -0.26 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 50.0036 604214.8 14 + 64.019 231604.3 5 + 89.027 1821822.6 43 + 90.0349 41859348 999 + 93.0457 699764.9 16 + 105.0222 363837 8 + 115.0301 816738.7 19 + 117.0222 734368.6 17 + 117.0331 5606672 133 + 118.0411 8545582 203 + 132.0327 439819.1 10 + 133.0403 632257.6 15 + 143.0365 739210.1 17 + 145.0277 319716.2 7 + 145.0411 519833.2 12 + 161.0466 3393792.2 80 + 173.0469 10158165 242 + 227.0927 1152851.6 27 + 254.1048 5638370 134 + 256.1203 607790.7 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016756.txt b/Eawag/MSBNK-Eawag-EQ10016756.txt new file mode 100644 index 00000000000..595b5a89fc4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016756.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10016756 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.513 min +MS$FOCUSED_ION: BASE_PEAK 406.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.1633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9500000000-bf2a51c2ee57f9f42783 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.16 + 64.0194 C4H2N- 1 64.0193 1.94 + 65.0273 C4H3N- 1 65.0271 2.43 + 65.9983 C3NO- 1 65.9985 -3.1 + 88.0193 C6H2N- 1 88.0193 0.87 + 89.027 C6H3N- 1 89.0271 -1.25 + 90.0349 C6H4N- 1 90.0349 -0.61 + 93.0457 C5H5N2- 1 93.0458 -1.3 + 105.0216 C6H3NO- 1 105.022 -4.14 + 115.0303 C7H3N2- 1 115.0302 1.06 + 117.0331 C6H3N3- 1 117.0332 -0.89 + 118.041 C6H4N3- 1 118.0411 -0.62 + 132.0329 C7H4N2O- 1 132.0329 -0.22 + 133.0406 C7H5N2O- 1 133.0407 -0.79 + 143.0361 C7H3N4- 1 143.0363 -1.4 + 145.0407 C8H5N2O- 1 145.0407 -0.48 + 161.0468 C7H5N4O- 1 161.0469 -0.83 + 173.0468 C8H5N4O- 1 173.0469 -0.53 + 227.0946 C12H11N4O- 2 227.0938 3.57 + 254.1037 C13H12N5O- 1 254.1047 -4.13 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 50.0036 1126807.5 34 + 64.0194 308536 9 + 65.0273 191326.9 5 + 65.9983 216742.4 6 + 88.0193 281846.7 8 + 89.027 2350842.5 71 + 90.0349 32713034 999 + 93.0457 483306.9 14 + 105.0216 316433.2 9 + 115.0303 1107004.8 33 + 117.0331 6307741.5 192 + 118.041 5117855 156 + 132.0329 213964.7 6 + 133.0406 184405.1 5 + 143.0361 623228.8 19 + 145.0407 435251.8 13 + 161.0468 2810383.2 85 + 173.0468 7951024 242 + 227.0946 379086.5 11 + 254.1037 737888.9 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016757.txt b/Eawag/MSBNK-Eawag-EQ10016757.txt new file mode 100644 index 00000000000..c956749ce30 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016757.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10016757 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.513 min +MS$FOCUSED_ION: BASE_PEAK 406.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.1633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-9300000000-fa9004c2ca3510425d68 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.01 + 63.0115 C4HN- 1 63.0114 0.9 + 64.0193 C4H2N- 1 64.0193 0.16 + 65.027 C4H3N- 1 65.0271 -1.09 + 88.0193 C6H2N- 1 88.0193 -0.26 + 89.0271 C6H3N- 1 89.0271 0.12 + 90.0349 C6H4N- 1 90.0349 -0.36 + 93.0457 C5H5N2- 1 93.0458 -0.89 + 105.0221 C6H3NO- 1 105.022 0.51 + 115.0301 C7H3N2- 1 115.0302 -0.6 + 117.0333 C6H3N3- 1 117.0332 0.48 + 118.0412 C6H4N3- 1 118.0411 1.32 + 143.0358 C7H3N4- 1 143.0363 -3.43 + 161.0463 C7H5N4O- 2 161.0469 -3.39 + 173.0468 C8H5N4O- 1 173.0469 -0.26 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 50.0036 2343389 109 + 63.0115 430077 20 + 64.0193 589669.2 27 + 65.027 222543.4 10 + 88.0193 1911657.8 89 + 89.0271 4398087.5 205 + 90.0349 21398800 999 + 93.0457 212656.7 9 + 105.0221 270267.9 12 + 115.0301 1220728.1 56 + 117.0333 5540704 258 + 118.0412 1360133.2 63 + 143.0358 346166 16 + 161.0463 254448.8 11 + 173.0468 3467968 161 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016758.txt b/Eawag/MSBNK-Eawag-EQ10016758.txt new file mode 100644 index 00000000000..6a555f729bb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016758.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10016758 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.513 min +MS$FOCUSED_ION: BASE_PEAK 406.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.1633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000f-9100000000-b50015276835037588ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.62 + 63.0115 C4HN- 1 63.0114 0.42 + 64.0192 C4H2N- 1 64.0193 -1.39 + 88.0192 C6H2N- 1 88.0193 -0.43 + 89.0271 C6H3N- 1 89.0271 0.21 + 90.0349 C6H4N- 1 90.0349 -0.53 + 115.0302 C7H3N2- 1 115.0302 0.59 + 117.0332 C6H3N3- 1 117.0332 -0.76 + 118.0412 C6H4N3- 1 118.0411 1.25 + 173.0473 C8H5N4O- 1 173.0469 2.38 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 50.0036 3550668.5 311 + 63.0115 982681.8 86 + 64.0192 1029555.3 90 + 88.0192 4534919 397 + 89.0271 3757913.2 329 + 90.0349 11387023 999 + 115.0302 853410.2 74 + 117.0332 2797341 245 + 118.0412 293175.6 25 + 173.0473 580504.6 50 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016759.txt b/Eawag/MSBNK-Eawag-EQ10016759.txt new file mode 100644 index 00000000000..50e147401e4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016759.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10016759 +RECORD_TITLE: BI-3017; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100167 +CH$NAME: BI-3017 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21N7O3 +CH$EXACT_MASS: 407.170587532 +CH$SMILES: [H][C@@]12CN(C[C@]1([H])[C@H]2CNC(=O)C1=CC2=C(NN=N2)C=C1)C(=O)OCC1=NC(C)=NC=C1 +CH$IUPAC: InChI=1S/C20H21N7O3/c1-11-21-5-4-13(23-11)10-30-20(29)27-8-15-14(16(15)9-27)7-22-19(28)12-2-3-17-18(6-12)25-26-24-17/h2-6,14-16H,7-10H2,1H3,(H,22,28)(H,24,25,26)/t14-,15-,16+ +CH$LINK: INCHIKEY ZDITZGRCUFFQRS-PHZGNYQRSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-436 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.513 min +MS$FOCUSED_ION: BASE_PEAK 406.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.1633 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-000l-9000000000-3741fac9232c986e43a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.22 + 63.0115 C4HN- 1 63.0114 0.42 + 64.0194 C4H2N- 1 64.0193 2.06 + 88.0192 C6H2N- 1 88.0193 -0.95 + 89.0272 C6H3N- 1 89.0271 1.49 + 90.0349 C6H4N- 1 90.0349 -0.19 + 115.0304 C7H3N2- 1 115.0302 2.32 + 117.0335 C6H3N3- 1 117.0332 1.85 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 50.0036 2643990.2 569 + 63.0115 990008.1 213 + 64.0194 676933.9 145 + 88.0192 4637498.5 999 + 89.0272 1710395.9 368 + 90.0349 4424989.5 953 + 115.0304 250935.2 54 + 117.0335 610922.8 131 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016901.txt b/Eawag/MSBNK-Eawag-EQ10016901.txt new file mode 100644 index 00000000000..bed97688e1d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016901.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10016901 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-580 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.270 min +MS$FOCUSED_ION: BASE_PEAK 547.1229 +MS$FOCUSED_ION: PRECURSOR_M/Z 547.1228 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000090000-eb00f2805f4cd5090c8e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 547.1234 C23H24FN6O5S2+ 1 547.1228 1.06 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 547.1234 49122060 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016902.txt b/Eawag/MSBNK-Eawag-EQ10016902.txt new file mode 100644 index 00000000000..4db44006e43 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016902.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ10016902 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-580 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.270 min +MS$FOCUSED_ION: BASE_PEAK 547.1229 +MS$FOCUSED_ION: PRECURSOR_M/Z 547.1228 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090020000-d2274bc527fbcd5bcd4d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 184.0431 C11H5FN2+ 5 184.0431 0.1 + 212.0621 C12H7FN3+ 6 212.0619 1.11 + 230.0722 C12H9FN3O+ 7 230.0724 -0.79 + 240.0569 C13H7FN3O+ 6 240.0568 0.38 + 241.0599 C8H16FNO2S2+ 7 241.0601 -0.72 + 452.1194 C22H22N5O2S2+ 3 452.1209 -3.43 + 547.1236 C23H24FN6O5S2+ 1 547.1228 1.39 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 184.0431 358096.8 10 + 212.0621 182107.2 5 + 230.0722 210096 6 + 240.0569 33371518 999 + 241.0599 3683515.8 110 + 452.1194 374463.5 11 + 547.1236 11994977 359 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016903.txt b/Eawag/MSBNK-Eawag-EQ10016903.txt new file mode 100644 index 00000000000..ece165b35ec --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016903.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10016903 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-580 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.270 min +MS$FOCUSED_ION: BASE_PEAK 547.1229 +MS$FOCUSED_ION: PRECURSOR_M/Z 547.1228 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-0090000000-448f12cf5ca0ce390fa3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 108.0109 C2H6NO2S+ 1 108.0114 -4.7 + 158.0413 C4H11FO3S+ 2 158.0407 3.64 + 199.0541 C11H6FN3+ 6 199.054 0.25 + 212.0619 C12H7FN3+ 6 212.0619 0.32 + 213.0655 C12H9N2O2+ 6 213.0659 -1.85 + 214.0775 C9H14N2O2S+ 6 214.0771 2.31 + 230.0724 C12H9FN3O+ 6 230.0724 0.13 + 231.0753 C10H9N5O2+ 7 231.0751 1.11 + 240.0568 C13H7FN3O+ 7 240.0568 -0.06 + 241.06 C8H16FNO2S2+ 6 241.0601 -0.47 + 257.0843 C18H11NO+ 8 257.0835 3.18 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 108.0109 98396.1 2 + 158.0413 188486.4 5 + 199.0541 218913.7 6 + 212.0619 3446172.8 98 + 213.0655 447696.6 12 + 214.0775 127825.6 3 + 230.0724 7651799 219 + 231.0753 930026.2 26 + 240.0568 34815824 999 + 241.06 4446850 127 + 257.0843 327328 9 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016904.txt b/Eawag/MSBNK-Eawag-EQ10016904.txt new file mode 100644 index 00000000000..740a1a24145 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016904.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ10016904 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-580 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.270 min +MS$FOCUSED_ION: BASE_PEAK 547.1229 +MS$FOCUSED_ION: PRECURSOR_M/Z 547.1228 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01q9-0390000000-5b20b48d556a6855a8d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0603 C7H8NO+ 3 122.06 2.17 + 158.0401 C4H11FO3S+ 5 158.0407 -4.18 + 159.0436 C5H6FN3O2+ 3 159.0439 -1.85 + 185.051 C11H6FN2+ 5 185.051 0.36 + 186.0549 C11H8NO2+ 6 186.055 -0.15 + 192.0557 C12H6N3+ 5 192.0556 0.51 + 199.0541 C11H6FN3+ 6 199.054 0.17 + 203.0614 C11H8FN2O+ 6 203.0615 -0.65 + 212.0619 C12H7FN3+ 6 212.0619 0.17 + 213.0658 C12H9N2O2+ 6 213.0659 -0.21 + 214.0781 C9H14N2O2S+ 7 214.0771 4.8 + 230.0725 C12H9FN3O+ 5 230.0724 0.27 + 257.0843 C18H11NO+ 8 257.0835 3.18 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 122.0603 474110.6 26 + 158.0401 3974546.5 220 + 159.0436 221337.8 12 + 185.051 6673761 369 + 186.0549 471371.7 26 + 192.0557 294972.6 16 + 199.0541 446530 24 + 203.0614 351364.6 19 + 212.0619 10434824 577 + 213.0658 1115180.2 61 + 214.0781 301244.7 16 + 230.0725 18044674 999 + 257.0843 220818.7 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016905.txt b/Eawag/MSBNK-Eawag-EQ10016905.txt new file mode 100644 index 00000000000..d80f481369c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016905.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10016905 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-580 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.270 min +MS$FOCUSED_ION: BASE_PEAK 547.1229 +MS$FOCUSED_ION: PRECURSOR_M/Z 547.1228 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4r-0920000000-622688a591bf504340b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0339 C4H4N+ 1 66.0338 1 + 93.0573 C6H7N+ 2 93.0573 -0.08 + 104.0494 C7H6N+ 2 104.0495 -0.79 + 122.0601 C7H8NO+ 2 122.06 0.42 + 133.0447 C9H6F+ 2 133.0448 -1.05 + 134.04 C8H5FN+ 3 134.0401 -0.44 + 135.0479 C8H6FN+ 3 135.0479 0.36 + 158.0401 C4H11FO3S+ 5 158.0407 -4.38 + 159.0439 C5H6FN3O2+ 3 159.0439 0.55 + 161.051 C6H11NO2S+ 5 161.0505 2.96 + 165.0449 C11H5N2+ 4 165.0447 1.18 + 183.0549 C3H11N4O3S+ 5 183.0546 1.58 + 184.0431 C11H5FN2+ 5 184.0431 -0.23 + 185.051 C11H6FN2+ 5 185.051 0.28 + 186.0551 C11H8NO2+ 6 186.055 0.67 + 192.0556 C12H6N3+ 5 192.0556 0.03 + 199.0539 C11H6FN3+ 6 199.054 -0.44 + 211.0538 C12H6FN3+ 7 211.054 -1.07 + 212.0619 C12H7FN3+ 6 212.0619 0.24 + 213.0661 C12H9N2O2+ 7 213.0659 0.94 + 214.0766 C9H14N2O2S+ 5 214.0771 -2.11 + 240.0566 C13H7FN3O+ 7 240.0568 -0.57 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 66.0339 99167.5 7 + 93.0573 88454.7 6 + 104.0494 104624 7 + 122.0601 728172.6 54 + 133.0447 218437 16 + 134.04 257038.7 19 + 135.0479 318730.6 24 + 158.0401 13232254 999 + 159.0439 1066387.4 80 + 161.051 167242.2 12 + 165.0449 936819.4 70 + 183.0549 148714.9 11 + 184.0431 352090.4 26 + 185.051 9669792 730 + 186.0551 988543.8 74 + 192.0556 521646.8 39 + 199.0539 286008.4 21 + 211.0538 1140724.4 86 + 212.0619 5957341.5 449 + 213.0661 742089.1 56 + 214.0766 192922.3 14 + 240.0566 748813.6 56 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016906.txt b/Eawag/MSBNK-Eawag-EQ10016906.txt new file mode 100644 index 00000000000..926d87d41c0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016906.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Eawag-EQ10016906 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-580 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.270 min +MS$FOCUSED_ION: BASE_PEAK 547.1229 +MS$FOCUSED_ION: PRECURSOR_M/Z 547.1228 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-0900000000-c709bd19ca1bf7c879b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.0181 C4H2N+ 1 64.0182 -1.49 + 66.0339 C4H4N+ 1 66.0338 0.65 + 77.0387 C6H5+ 2 77.0386 2.17 + 78.0335 C5H4N+ 2 78.0338 -3.54 + 93.057 CH6FN4+ 2 93.0571 -1.13 + 95.0491 C6H7O+ 2 95.0491 -0.71 + 96.0444 C5H6NO+ 2 96.0444 -0.26 + 104.0496 C7H6N+ 2 104.0495 1.11 + 105.0446 CH4FN5+ 2 105.0445 0.94 + 107.0292 C7H4F+ 1 107.0292 0.66 + 113.0395 C6H6FO+ 1 113.0397 -1.79 + 120.045 CH12O4S+ 3 120.0451 -0.79 + 122.0601 C7H8NO+ 3 122.06 0.85 + 123.0358 C6H4FN2+ 2 123.0353 3.78 + 131.0289 C9H4F+ 2 131.0292 -1.67 + 133.0449 C9H6F+ 1 133.0448 0.78 + 134.0399 C8H5FN+ 3 134.0401 -1.24 + 135.0481 C8H6FN+ 3 135.0479 1.49 + 138.0342 C10H4N+ 3 138.0338 2.42 + 147.0354 C8H4FN2+ 3 147.0353 0.69 + 152.0509 C8H7FNO+ 3 152.0506 1.89 + 158.0401 C4H11FO3S+ 5 158.0407 -3.89 + 161.0511 C6H11NO2S+ 4 161.0505 4 + 165.0447 C11H5N2+ 5 165.0447 0.07 + 183.0361 C5H10FNO3S+ 4 183.036 0.82 + 183.0554 C3H11N4O3S+ 6 183.0546 4.41 + 184.0431 C11H5FN2+ 5 184.0431 -0.39 + 185.051 C11H6FN2+ 5 185.051 0.36 + 203.0615 C11H8FN2O+ 4 203.0615 -0.28 + 212.0619 C12H7FN3+ 6 212.0619 0.46 + 231.0751 C10H9N5O2+ 5 231.0751 -0.08 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 64.0181 201529.4 9 + 66.0339 165929.7 8 + 77.0387 113390.2 5 + 78.0335 104172.6 5 + 93.057 141138.6 6 + 95.0491 101441.9 4 + 96.0444 99952.9 4 + 104.0496 234026.8 11 + 105.0446 122182.5 5 + 107.0292 163896.7 7 + 113.0395 119218 5 + 120.045 137963.7 6 + 122.0601 631158.6 30 + 123.0358 150137.7 7 + 131.0289 284078.6 13 + 133.0449 520234.5 25 + 134.0399 790646.4 38 + 135.0481 496899.2 24 + 138.0342 335716.3 16 + 147.0354 197414 9 + 152.0509 203958.4 9 + 158.0401 20644682 999 + 161.0511 258128.2 12 + 165.0447 1593308.9 77 + 183.0361 159985 7 + 183.0554 257017.6 12 + 184.0431 581872.2 28 + 185.051 5984308.5 289 + 203.0615 305765.6 14 + 212.0619 2275479 110 + 231.0751 101395.4 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016907.txt b/Eawag/MSBNK-Eawag-EQ10016907.txt new file mode 100644 index 00000000000..5dbac2b7d57 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016907.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Eawag-EQ10016907 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-580 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.270 min +MS$FOCUSED_ION: BASE_PEAK 547.1229 +MS$FOCUSED_ION: PRECURSOR_M/Z 547.1228 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0a4i-1900000000-4e9aafc465e7bc0fc511 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 2 63.0229 -0.29 + 64.0182 C4H2N+ 1 64.0182 0.78 + 65.0386 C5H5+ 2 65.0386 -0.38 + 66.0337 C4H4N+ 1 66.0338 -1.31 + 75.023 C6H3+ 2 75.0229 0.79 + 78.0338 C5H4N+ 2 78.0338 0.07 + 83.0293 C5H4F+ 1 83.0292 1.33 + 89.0387 C7H5+ 2 89.0386 1.9 + 92.0495 C6H6N+ 2 92.0495 0.31 + 93.045 C5H5N2+ 1 93.0447 2.98 + 93.0571 CH6FN4+ 2 93.0571 0.02 + 95.029 C6H4F+ 1 95.0292 -1.3 + 95.0491 C6H7O+ 2 95.0491 -0.79 + 96.0445 C5H6NO+ 2 96.0444 1.09 + 100.0183 C7H2N+ 2 100.0182 1.47 + 104.0494 C7H6N+ 2 104.0495 -0.87 + 105.0446 CH4FN5+ 2 105.0445 0.8 + 107.0293 C7H4F+ 1 107.0292 1.09 + 108.0243 C6H3FN+ 2 108.0244 -0.58 + 108.0369 C7H5F+ 1 108.037 -0.46 + 109.0444 C7H6F+ 1 109.0448 -4.15 + 113.0397 C6H6FO+ 1 113.0397 -0.37 + 120.0246 C7H3FN+ 2 120.0244 1.58 + 120.0448 CH12O4S+ 2 120.0451 -2.12 + 123.0354 C6H4FN2+ 3 123.0353 1.11 + 131.0292 C9H4F+ 1 131.0292 0.43 + 132.0241 C5H8O2S+ 3 132.024 0.99 + 133.0446 C9H6F+ 2 133.0448 -1.85 + 134.0398 C8H5FN+ 3 134.0401 -1.58 + 135.0477 C8H6FN+ 3 135.0479 -1.45 + 138.034 C10H4N+ 3 138.0338 1.1 + 147.0355 C8H4FN2+ 3 147.0353 1.52 + 148.0303 C12H4+ 3 148.0308 -2.9 + 152.0509 C8H7FNO+ 3 152.0506 1.99 + 157.0321 C7H9O2S+ 4 157.0318 1.89 + 158.0401 C4H11FO3S+ 5 158.0407 -3.99 + 165.0447 C11H5N2+ 5 165.0447 -0.21 + 175.0428 C10H6FNO+ 5 175.0428 0.29 + 183.0355 C2H15O5S2+ 5 183.0355 -0.22 + 211.0541 C12H6FN3+ 6 211.054 0.23 + 212.0617 C12H7FN3+ 7 212.0619 -0.76 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 63.0229 155105.1 11 + 64.0182 359084.7 25 + 65.0386 94366 6 + 66.0337 98292.1 7 + 75.023 442902.4 31 + 78.0338 254115.6 18 + 83.0293 672658.9 47 + 89.0387 132066.9 9 + 92.0495 251916.1 17 + 93.045 136725.8 9 + 93.0571 167543.2 11 + 95.029 190158.6 13 + 95.0491 225866.6 16 + 96.0445 195507.6 13 + 100.0183 250411.8 17 + 104.0494 267918.8 19 + 105.0446 259643.8 18 + 107.0293 997856.4 71 + 108.0243 192069.6 13 + 108.0369 285858 20 + 109.0444 133453.7 9 + 113.0397 285270.3 20 + 120.0246 91067.6 6 + 120.0448 110814.3 7 + 123.0354 486762.5 34 + 131.0292 3423705.8 244 + 132.0241 265343.3 18 + 133.0446 478240.7 34 + 134.0398 741251.7 52 + 135.0477 409708.7 29 + 138.034 1391443 99 + 147.0355 232233.6 16 + 148.0303 359528.2 25 + 152.0509 146966 10 + 157.0321 278150.9 19 + 158.0401 14010859 999 + 165.0447 934309.4 66 + 175.0428 134469.6 9 + 183.0355 287734.7 20 + 211.0541 519964.5 37 + 212.0617 599199.1 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016908.txt b/Eawag/MSBNK-Eawag-EQ10016908.txt new file mode 100644 index 00000000000..2b9c4dd57cf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016908.txt @@ -0,0 +1,142 @@ +ACCESSION: MSBNK-Eawag-EQ10016908 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-580 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.270 min +MS$FOCUSED_ION: BASE_PEAK 547.1229 +MS$FOCUSED_ION: PRECURSOR_M/Z 547.1228 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-053r-3900000000-73316335ec9d5be488cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0152 C5H2+ 2 62.0151 1.3 + 63.023 C5H3+ 2 63.0229 1.34 + 64.0182 C4H2N+ 1 64.0182 0.18 + 65.0388 C5H5+ 1 65.0386 2.78 + 66.034 C4H4N+ 1 66.0338 2.85 + 67.0416 C4H5N+ 1 67.0417 -0.55 + 74.0152 C6H2+ 2 74.0151 0.85 + 75.023 C6H3+ 2 75.0229 0.79 + 76.0184 C5H2N+ 1 76.0182 2.38 + 77.0386 C6H5+ 2 77.0386 0.88 + 78.0338 C5H4N+ 2 78.0338 -0.12 + 79.0417 C5H5N+ 2 79.0417 0.7 + 81.0135 C5H2F+ 1 81.0135 0.05 + 83.0291 C5H4F+ 1 83.0292 -0.42 + 87.0229 C7H3+ 2 87.0229 0.02 + 88.0183 C6H2N+ 2 88.0182 1.91 + 89.0385 C7H5+ 2 89.0386 -0.5 + 92.0494 C6H6N+ 2 92.0495 -0.52 + 93.0445 C5H5N2+ 2 93.0447 -2.76 + 94.0213 C6H3F+ 1 94.0213 0.06 + 95.0292 C6H4F+ 1 95.0292 0.87 + 95.0492 C6H7O+ 2 95.0491 0.58 + 96.0444 C5H6NO+ 2 96.0444 0.46 + 99.0105 C7HN+ 2 99.0104 1.77 + 100.0181 C7H2N+ 2 100.0182 -0.51 + 104.0498 C7H6N+ 3 104.0495 2.73 + 105.0135 C7H2F+ 1 105.0135 0.13 + 105.0445 CH4FN5+ 2 105.0445 -0.37 + 106.0213 C7H3F+ 1 106.0213 -0.43 + 107.0292 C7H4F+ 1 107.0292 0.16 + 108.0246 C6H3FN+ 2 108.0244 1.68 + 112.0181 C8H2N+ 2 112.0182 -0.58 + 113.0399 C6H6FO+ 1 113.0397 1.93 + 120.0244 C7H3FN+ 2 120.0244 0.18 + 121.0323 C7H4FN+ 2 121.0322 0.26 + 123.0352 C6H4FN2+ 2 123.0353 -0.75 + 131.0292 C9H4F+ 1 131.0292 0.54 + 133.045 C9H6F+ 1 133.0448 1.24 + 134.0401 C8H5FN+ 3 134.0401 0.12 + 135.0478 C8H6FN+ 3 135.0479 -0.32 + 138.0341 C10H4N+ 3 138.0338 2.2 + 148.0305 C12H4+ 4 148.0308 -1.46 + 157.0318 C7H9O2S+ 4 157.0318 -0.06 + 158.0401 C4H11FO3S+ 5 158.0407 -3.99 + 165.0446 C11H5N2+ 5 165.0447 -0.49 + 175.0428 C10H6FNO+ 5 175.0428 -0.15 + 183.0358 C5H10FNO3S+ 3 183.036 -1.1 + 184.0432 C11H5FN2+ 5 184.0431 0.35 + 185.0508 C11H6FN2+ 6 185.051 -1.04 + 211.0541 C12H6FN3+ 6 211.054 0.23 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 62.0152 95080.3 19 + 63.023 537368.2 107 + 64.0182 460757.8 92 + 65.0388 214691 43 + 66.034 86530.4 17 + 67.0416 94728.5 18 + 74.0152 273808.2 54 + 75.023 1163716.5 233 + 76.0184 125693.2 25 + 77.0386 436925.9 87 + 78.0338 188605.4 37 + 79.0417 111089.5 22 + 81.0135 661698.2 132 + 83.0291 1363081.6 273 + 87.0229 184403.8 36 + 88.0183 329006.3 65 + 89.0385 252984.7 50 + 92.0494 134516.5 26 + 93.0445 160411.8 32 + 94.0213 143475.4 28 + 95.0292 299519.6 60 + 95.0492 303476.7 60 + 96.0444 151665.9 30 + 99.0105 79226.5 15 + 100.0181 675923.1 135 + 104.0498 167489.5 33 + 105.0135 188628.8 37 + 105.0445 161793.5 32 + 106.0213 192166.5 38 + 107.0292 2271037 455 + 108.0246 399356.1 80 + 112.0181 221515.6 44 + 113.0399 319691.3 64 + 120.0244 166058.1 33 + 121.0323 231019.5 46 + 123.0352 448562.2 89 + 131.0292 4982428 999 + 133.045 301172.5 60 + 134.0401 423420.2 84 + 135.0478 127253.1 25 + 138.0341 908720.2 182 + 148.0305 150456.2 30 + 157.0318 336048.2 67 + 158.0401 4170664.8 836 + 165.0446 210771.1 42 + 175.0428 183812.2 36 + 183.0358 229238.6 45 + 184.0432 313345.4 62 + 185.0508 97268.9 19 + 211.0541 74487.6 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016909.txt b/Eawag/MSBNK-Eawag-EQ10016909.txt new file mode 100644 index 00000000000..b21cc6fe183 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016909.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-Eawag-EQ10016909 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-580 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.270 min +MS$FOCUSED_ION: BASE_PEAK 547.1229 +MS$FOCUSED_ION: PRECURSOR_M/Z 547.1228 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-053r-8900000000-1bad7ff9418064f89493 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0153 C5H2+ 1 62.0151 3.82 + 63.0229 C5H3+ 2 63.0229 0.01 + 64.0182 C4H2N+ 1 64.0182 0.18 + 65.0386 C5H5+ 2 65.0386 0.67 + 66.0341 C4H4N+ 1 66.0338 4 + 67.0417 C4H5N+ 1 67.0417 1.16 + 74.0152 C6H2+ 2 74.0151 1.16 + 75.023 C6H3+ 2 75.0229 1.2 + 76.0184 C5H2N+ 1 76.0182 3.08 + 77.0387 C6H5+ 2 77.0386 1.77 + 78.0341 C5H4N+ 1 78.0338 3.98 + 81.0136 C5H2F+ 1 81.0135 0.8 + 83.0293 C5H4F+ 1 83.0292 1.23 + 87.0233 C7H3+ 1 87.0229 3.79 + 88.0183 C6H2N+ 2 88.0182 1.74 + 89.0386 C7H5+ 2 89.0386 -0.16 + 94.0214 C6H3F+ 1 94.0213 0.87 + 95.0292 C6H4F+ 1 95.0292 -0.01 + 95.0494 C6H7O+ 2 95.0491 2.83 + 99.0105 C7HN+ 2 99.0104 1.93 + 100.0183 C7H2N+ 2 100.0182 0.78 + 105.0136 C7H2F+ 1 105.0135 0.93 + 106.0217 C7H3F+ 1 106.0213 3.03 + 107.0293 C7H4F+ 1 107.0292 1.66 + 108.0246 C6H3FN+ 2 108.0244 1.4 + 108.0369 C7H5F+ 1 108.037 -0.68 + 112.0183 C8H2N+ 2 112.0182 0.92 + 113.0394 C6H6FO+ 1 113.0397 -2.73 + 121.0324 C7H4FN+ 3 121.0322 1.14 + 123.0353 C6H4FN2+ 2 123.0353 0.37 + 131.0293 C9H4F+ 1 131.0292 1.01 + 132.0239 C5H8O2S+ 3 132.024 -0.17 + 133.0451 C9H6F+ 1 133.0448 2.16 + 134.0399 C8H5FN+ 3 134.0401 -0.79 + 138.0339 C10H4N+ 4 138.0338 0.21 + 148.0315 C12H4+ 3 148.0308 4.83 + 158.0401 C4H11FO3S+ 5 158.0407 -4.18 + 159.0433 C5H6FN3O2+ 5 159.0439 -3.67 + 183.0355 C2H15O5S2+ 5 183.0355 -0.13 + 184.043 C11H5FN2+ 5 184.0431 -0.73 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 62.0153 225901.6 75 + 63.0229 838676.7 281 + 64.0182 557701.3 187 + 65.0386 285505.8 95 + 66.0341 108363.3 36 + 67.0417 116403.5 39 + 74.0152 771393.9 258 + 75.023 1979210.6 664 + 76.0184 151118.9 50 + 77.0387 274934 92 + 78.0341 198414.6 66 + 81.0136 1840860 617 + 83.0293 1205798.6 404 + 87.0233 312319.3 104 + 88.0183 599026.1 201 + 89.0386 259567.8 87 + 94.0214 450609.6 151 + 95.0292 293573.7 98 + 95.0494 163062.2 54 + 99.0105 273963.5 91 + 100.0183 815652.2 273 + 105.0136 579251.1 194 + 106.0217 423654.7 142 + 107.0293 2224602.5 746 + 108.0246 281547 94 + 108.0369 241954.5 81 + 112.0183 463744.8 155 + 113.0394 361222.9 121 + 121.0324 232508.9 78 + 123.0353 385021.3 129 + 131.0293 2976537.2 999 + 132.0239 578583.7 194 + 133.0451 154774.1 51 + 134.0399 110501 37 + 138.0339 449862.1 150 + 148.0315 92319.3 30 + 158.0401 1010188.8 339 + 159.0433 83796.4 28 + 183.0355 123640.4 41 + 184.043 76288.9 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016951.txt b/Eawag/MSBNK-Eawag-EQ10016951.txt new file mode 100644 index 00000000000..cf9b5100fc9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016951.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ10016951 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-578 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.260 min +MS$FOCUSED_ION: BASE_PEAK 545.1085 +MS$FOCUSED_ION: PRECURSOR_M/Z 545.1083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0002-0000090000-6751d158d0e57d819541 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9858 CH3O2S- 1 78.9859 -1.55 + 120.0126 C3H6NO2S- 2 120.0125 1.09 + 212.0634 C3H18NO5S2- 6 212.0632 0.86 + 255.0699 C12H15O4S- 8 255.0697 0.79 + 332.038 C11H14N3O5S2- 9 332.038 0.03 + 467.131 C22H20FN6O3S- 1 467.1307 0.52 + 468.1342 C22H22N5O5S- 1 468.1347 -1.12 + 518.0976 C22H21FN5O5S2- 1 518.0974 0.43 + 545.1085 C23H22FN6O5S2- 1 545.1083 0.47 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 78.9858 30533.8 1 + 120.0126 114771.2 5 + 212.0634 58640.5 2 + 255.0699 183853.7 9 + 332.038 173983.5 8 + 467.131 782868.4 39 + 468.1342 134231.1 6 + 518.0976 874558.8 43 + 545.1085 19902648 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016952.txt b/Eawag/MSBNK-Eawag-EQ10016952.txt new file mode 100644 index 00000000000..08e4a78995b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016952.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ10016952 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-578 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.260 min +MS$FOCUSED_ION: BASE_PEAK 545.1085 +MS$FOCUSED_ION: PRECURSOR_M/Z 545.1083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00xr-2971520000-f705f73b27d781427113 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.81 + 78.9859 CH3O2S- 1 78.9859 -0.39 + 93.9969 CH4NO2S- 1 93.9968 0.44 + 120.0125 C3H6NO2S- 2 120.0125 0.01 + 171.0238 C9H2FN3- 6 171.0238 -0.34 + 196.0438 C9H10NO2S- 5 196.0438 0.02 + 209.0385 CH13N4O4S2- 5 209.0384 0.76 + 212.063 C12H7FN3- 6 212.0629 0.04 + 230.0735 C12H9FN3O- 6 230.0735 0.12 + 237.034 C10H9N2O3S- 8 237.0339 0.25 + 240.0582 C18H8O- 6 240.0581 0.6 + 255.0686 C13H8FN4O- 10 255.0688 -0.62 + 266.0734 C15H9FN3O- 8 266.0735 -0.62 + 287.0169 C13H6FN3O2S- 10 287.017 -0.4 + 332.038 C11H14N3O5S2- 9 332.038 -0.16 + 397.0776 C14H17N6O4S2- 6 397.0758 4.48 + 440.1216 C21H22N5O2S2- 3 440.122 -0.93 + 467.131 C22H20FN6O3S- 1 467.1307 0.72 + 468.1343 C22H22N5O5S- 1 468.1347 -0.99 + 518.0973 C22H21FN5O5S2- 1 518.0974 -0.04 + 545.1088 C23H22FN6O5S2- 1 545.1083 1.03 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 63.9625 81974.2 19 + 78.9859 796157.9 191 + 93.9969 472827.7 113 + 120.0125 4160141.2 999 + 171.0238 30573.6 7 + 196.0438 236725.2 56 + 209.0385 41473.6 9 + 212.063 1076372.1 258 + 230.0735 248044.6 59 + 237.034 525873.9 126 + 240.0582 141986.2 34 + 255.0686 934585.6 224 + 266.0734 280747.3 67 + 287.0169 411349.8 98 + 332.038 846992 203 + 397.0776 38328.5 9 + 440.1216 115390.6 27 + 467.131 2086630 501 + 468.1343 410121.2 98 + 518.0973 188532.2 45 + 545.1088 838861.8 201 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016953.txt b/Eawag/MSBNK-Eawag-EQ10016953.txt new file mode 100644 index 00000000000..97d863de49e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016953.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10016953 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-578 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.260 min +MS$FOCUSED_ION: BASE_PEAK 545.1085 +MS$FOCUSED_ION: PRECURSOR_M/Z 545.1083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-2930000000-c1336820fe54a28d2c3a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.02 + 78.9733 HNO2S- 1 78.9733 -0.45 + 78.9859 CH3O2S- 1 78.9859 0 + 92.0508 C6H6N- 3 92.0506 2.77 + 93.9969 CH4NO2S- 1 93.9968 0.77 + 104.9892 C2H3NO2S- 1 104.989 1.91 + 120.0125 C3H6NO2S- 2 120.0125 0.01 + 121.0158 C4HN4O- 2 121.0156 1.65 + 156.0125 C6H6NO2S- 4 156.0125 -0.08 + 171.0236 C9H2FN3- 5 171.0238 -1.32 + 185.0521 C11H6FN2- 5 185.052 0.05 + 196.0437 C9H10NO2S- 5 196.0438 -0.13 + 209.0386 CH13N4O4S2- 5 209.0384 0.91 + 210.0102 C16H2O- 6 210.0111 -4.38 + 212.063 C12H7FN3- 6 212.0629 0.26 + 230.0736 C12H9FN3O- 5 230.0735 0.38 + 237.0339 C10H9N2O3S- 8 237.0339 -0.01 + 255.0687 C13H8FN4O- 10 255.0688 -0.32 + 266.0734 C15H9FN3O- 8 266.0735 -0.27 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 63.9624 255987.5 48 + 78.9733 73141.3 13 + 78.9859 1203906 229 + 92.0508 47938.7 9 + 93.9969 1046794.7 199 + 104.9892 60952.6 11 + 120.0125 5241582 999 + 121.0158 114082.5 21 + 156.0125 448967.2 85 + 171.0236 106592 20 + 185.0521 1836700 350 + 196.0437 317821.9 60 + 209.0386 49347.1 9 + 210.0102 67707.8 12 + 212.063 1327043.8 252 + 230.0736 503919 96 + 237.0339 536945.7 102 + 255.0687 459932.4 87 + 266.0734 213656.5 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016954.txt b/Eawag/MSBNK-Eawag-EQ10016954.txt new file mode 100644 index 00000000000..56d921f5784 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016954.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ10016954 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-578 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.260 min +MS$FOCUSED_ION: BASE_PEAK 545.1085 +MS$FOCUSED_ION: PRECURSOR_M/Z 545.1083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-009i-4900000000-697708fa7a67363f8d30 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.16 + 64.9703 HO2S- 1 64.9703 -0.27 + 77.9781 CH2O2S- 1 77.9781 0.44 + 78.9735 HNO2S- 1 78.9733 2.16 + 78.9859 CH3O2S- 1 78.9859 -0.48 + 79.9574 O3S- 1 79.9574 0.72 + 89.0145 C5HN2- 2 89.0145 -0.36 + 92.0505 C6H6N- 2 92.0506 -0.63 + 93.022 C5H3NO- 2 93.022 -0.26 + 93.9968 CH4NO2S- 1 93.9968 -0.37 + 104.989 C2H3NO2S- 1 104.989 0.02 + 120.0124 C3H6NO2S- 2 120.0125 -0.24 + 121.0156 C4HN4O- 2 121.0156 0.13 + 156.0125 C6H6NO2S- 4 156.0125 0.11 + 185.052 C11H6FN2- 5 185.052 -0.12 + 210.047 C9H10N2O2S- 7 210.0468 0.5 + 212.0632 C3H18NO5S2- 6 212.0632 0.07 + 240.0582 C18H8O- 6 240.0581 0.41 + 255.0697 C12H15O4S- 7 255.0697 0.13 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 63.9625 532551.6 154 + 64.9703 36694.8 10 + 77.9781 50109 14 + 78.9735 188119.5 54 + 78.9859 1744320.2 504 + 79.9574 30197.3 8 + 89.0145 70649.2 20 + 92.0505 51299.6 14 + 93.022 65245.4 18 + 93.9968 1185294.5 342 + 104.989 179118.6 51 + 120.0124 3448627.5 997 + 121.0156 80777.3 23 + 156.0125 351887.6 101 + 185.052 3453829.5 999 + 210.047 67003 19 + 212.0632 470860.7 136 + 240.0582 45786.3 13 + 255.0697 87153.7 25 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016955.txt b/Eawag/MSBNK-Eawag-EQ10016955.txt new file mode 100644 index 00000000000..51fe98551f0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016955.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ10016955 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-578 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.260 min +MS$FOCUSED_ION: BASE_PEAK 545.1085 +MS$FOCUSED_ION: PRECURSOR_M/Z 545.1083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-009i-6900000000-da56b5b10b59420bc5fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.04 + 77.9781 CH2O2S- 1 77.9781 0.34 + 78.9735 HNO2S- 1 78.9733 1.97 + 78.9859 CH3O2S- 1 78.9859 -0.58 + 79.9576 O3S- 1 79.9574 2.53 + 89.0145 C5HN2- 2 89.0145 -0.62 + 93.9968 CH4NO2S- 1 93.9968 -0.04 + 104.989 C2H3NO2S- 1 104.989 0.24 + 118.0411 C6H4N3- 2 118.0411 0.22 + 120.0125 C3H6NO2S- 2 120.0125 0.08 + 121.0159 C4HN4O- 2 121.0156 2.65 + 135.0366 C7H4FN2- 2 135.0364 1.71 + 138.0351 C10H4N- 3 138.0349 0.96 + 147.0202 CH9NO5S- 3 147.0207 -3.2 + 158.0397 C2H9FN3O2S- 3 158.0405 -4.97 + 165.0458 C11H5N2- 5 165.0458 -0.17 + 166.0494 C6H6N4O2- 3 166.0496 -1.1 + 183.0365 C11H4FN2- 5 183.0364 0.43 + 185.052 C11H6FN2- 5 185.052 -0.2 + 186.0558 C6H7FN4O2- 5 186.0559 -0.38 + 210.0106 C16H2O- 7 210.0111 -2.64 + 210.0472 C9H10N2O2S- 7 210.0468 1.73 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 63.9625 808749.5 294 + 77.9781 145949.5 53 + 78.9735 367862.1 134 + 78.9859 2023124.5 737 + 79.9576 81844.5 29 + 89.0145 282867.9 103 + 93.9968 1037563.9 378 + 104.989 347356.2 126 + 118.0411 39573.3 14 + 120.0125 1802497.8 656 + 121.0159 23832.6 8 + 135.0366 58488.5 21 + 138.0351 27924.1 10 + 147.0202 86086.8 31 + 158.0397 236556.2 86 + 165.0458 870714.3 317 + 166.0494 89462.9 32 + 183.0365 31808.9 11 + 185.052 2741333.2 999 + 186.0558 202273.5 73 + 210.0106 57843.9 21 + 210.0472 80813.1 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016956.txt b/Eawag/MSBNK-Eawag-EQ10016956.txt new file mode 100644 index 00000000000..8cd2ee3f34e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016956.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Eawag-EQ10016956 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-578 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.260 min +MS$FOCUSED_ION: BASE_PEAK 545.1085 +MS$FOCUSED_ION: PRECURSOR_M/Z 545.1083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02dr-9800000000-d3c8bc4d39f90071a242 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9624 O2S- 1 63.9624 -0.32 + 76.97 CHO2S- 1 76.9703 -3.77 + 77.9781 CH2O2S- 1 77.9781 0.54 + 78.9734 HNO2S- 1 78.9733 0.52 + 78.9859 CH3O2S- 1 78.9859 -0.68 + 79.9575 O3S- 1 79.9574 1.96 + 89.0145 C5HN2- 2 89.0145 -0.45 + 93.0222 C5H3NO- 2 93.022 1.63 + 93.9968 CH4NO2S- 1 93.9968 -0.21 + 104.989 C2H3NO2S- 1 104.989 -0.05 + 118.0413 C6H4N3- 3 118.0411 2.35 + 120.0125 C3H6NO2S- 2 120.0125 0.08 + 134.0412 C8H5FN- 3 134.0412 0.21 + 135.0366 C7H4FN2- 2 135.0364 1.71 + 138.0349 C10H4N- 3 138.0349 -0.04 + 147.0201 CH9NO5S- 3 147.0207 -4.04 + 157.0409 C9H5N2O- 3 157.0407 1.16 + 158.0408 C2H9FN3O2S- 4 158.0405 1.88 + 165.0458 C11H5N2- 5 165.0458 0.11 + 166.0498 C6H6N4O2- 4 166.0496 1.29 + 183.0372 C2H15O5S2- 4 183.0366 3.13 + 185.052 C11H6FN2- 5 185.052 -0.53 + 186.0558 C6H7FN4O2- 5 186.0559 -0.46 + 210.0478 C9H10N2O2S- 6 210.0468 4.64 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 63.9624 1205721.2 706 + 76.97 25683.9 15 + 77.9781 308611.6 180 + 78.9734 585610.1 343 + 78.9859 1704651.2 999 + 79.9575 137936 80 + 89.0145 579439.6 339 + 93.0222 23901.1 14 + 93.9968 803454.9 470 + 104.989 342585.7 200 + 118.0413 60985.4 35 + 120.0125 728046.1 426 + 134.0412 47094.2 27 + 135.0366 62985.9 36 + 138.0349 148517.1 87 + 147.0201 55307.3 32 + 157.0409 32037.6 18 + 158.0408 334874.3 196 + 165.0458 1496226.2 876 + 166.0498 127732.3 74 + 183.0372 78940.5 46 + 185.052 1413643.4 828 + 186.0558 105334 61 + 210.0478 69363.4 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016957.txt b/Eawag/MSBNK-Eawag-EQ10016957.txt new file mode 100644 index 00000000000..33d25a5e12e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016957.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10016957 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-578 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.260 min +MS$FOCUSED_ION: BASE_PEAK 545.1085 +MS$FOCUSED_ION: PRECURSOR_M/Z 545.1083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-01ti-9300000000-812e53df7c7bf2818341 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9707 NOS- 1 61.9706 1.46 + 62.0038 C4N- 1 62.0036 2.29 + 63.9624 O2S- 1 63.9624 -0.14 + 77.978 CH2O2S- 1 77.9781 -1.32 + 78.9733 HNO2S- 1 78.9733 -0.64 + 78.9858 CH3O2S- 1 78.9859 -1.35 + 79.9572 O3S- 1 79.9574 -2.33 + 89.0145 C5HN2- 2 89.0145 -0.53 + 93.9968 CH4NO2S- 1 93.9968 -0.61 + 104.9891 C2H3NO2S- 1 104.989 1.26 + 118.0413 C6H4N3- 3 118.0411 2.22 + 138.035 C10H4N- 3 138.0349 0.3 + 147.02 CH9NO5S- 4 147.0207 -4.97 + 158.0411 C2H9FN3O2S- 5 158.0405 3.72 + 165.0458 C11H5N2- 5 165.0458 -0.26 + 183.0371 C2H15O5S2- 3 183.0366 2.29 + 185.0521 C11H6FN2- 5 185.052 0.05 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 61.9707 59597.6 32 + 62.0038 32591.1 17 + 63.9624 1845791.5 999 + 77.978 289601.1 156 + 78.9733 978109 529 + 78.9858 777990.2 421 + 79.9572 119156.2 64 + 89.0145 785632.1 425 + 93.9968 337791.5 182 + 104.9891 107690.7 58 + 118.0413 44784.8 24 + 138.035 420481.8 227 + 147.02 40912.1 22 + 158.0411 157526.1 85 + 165.0458 934213.8 505 + 183.0371 106869.6 57 + 185.0521 145300.8 78 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016958.txt b/Eawag/MSBNK-Eawag-EQ10016958.txt new file mode 100644 index 00000000000..eddcb5a175f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016958.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ10016958 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-578 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.260 min +MS$FOCUSED_ION: BASE_PEAK 545.1085 +MS$FOCUSED_ION: PRECURSOR_M/Z 545.1083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-08b349c4229e3d39d030 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9705 NOS- 1 61.9706 -1.25 + 62.0036 C4N- 1 62.0036 0.2 + 63.0115 C4HN- 1 63.0114 0.18 + 63.9624 O2S- 1 63.9624 -0.2 + 65.0146 C3HN2- 1 65.0145 1.77 + 77.9782 CH2O2S- 1 77.9781 1.61 + 78.9733 HNO2S- 1 78.9733 -0.45 + 78.9856 CH3O2S- 1 78.9859 -4.73 + 79.9577 O3S- 1 79.9574 4.25 + 88.0193 C6H2N- 2 88.0193 0 + 89.0145 C5HN2- 2 89.0145 -0.02 + 93.997 CH4NO2S- 1 93.9968 2.15 + 163.0302 C11H3N2- 5 163.0302 0.25 + 183.0358 C11H4FN2- 5 183.0364 -3.24 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 61.9705 147327.8 64 + 62.0036 169113.7 74 + 63.0115 41545.1 18 + 63.9624 2274835.2 999 + 65.0146 21728.3 9 + 77.9782 113235.4 49 + 78.9733 996811.8 437 + 78.9856 200628 88 + 79.9577 62819.3 27 + 88.0193 30041 13 + 89.0145 740327.8 325 + 93.997 68854.9 30 + 163.0302 106646.5 46 + 183.0358 50670.8 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ10016959.txt b/Eawag/MSBNK-Eawag-EQ10016959.txt new file mode 100644 index 00000000000..a2abf60642f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10016959.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ10016959 +RECORD_TITLE: BI-9307; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100169 +CH$NAME: BI-9307 +CH$NAME: 1-(4-fluorophenyl)-N-[(1S)-3-(methanesulfonamido)-1-(2-methylsulfonyl-4-pyridinyl)propyl]pyrazolo[5,4-c]pyridine-4-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H23FN6O5S2 +CH$EXACT_MASS: 546.115538056 +CH$SMILES: CS(=O)(=O)NCC[C@H](NC(=O)C1=C2C=NN(C2=CN=C1)C1=CC=C(F)C=C1)C1=CC(=NC=C1)S(C)(=O)=O +CH$IUPAC: InChI=1S/C23H23FN6O5S2/c1-36(32,33)22-11-15(7-9-26-22)20(8-10-28-37(2,34)35)29-23(31)19-12-25-14-21-18(19)13-27-30(21)17-5-3-16(24)4-6-17/h3-7,9,11-14,20,28H,8,10H2,1-2H3,(H,29,31)/t20-/m0/s1 +CH$LINK: PUBCHEM CID:155550101 +CH$LINK: INCHIKEY WNEINSVFBXZUFH-FQEVSTJZSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-578 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.260 min +MS$FOCUSED_ION: BASE_PEAK 545.1085 +MS$FOCUSED_ION: PRECURSOR_M/Z 545.1083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-03di-9000000000-cfed69b32851673ed7ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9705 NOS- 1 61.9706 -1.18 + 62.0036 C4N- 1 62.0036 0.01 + 63.0116 C4HN- 1 63.0114 2.72 + 63.9624 O2S- 1 63.9624 -0.08 + 65.0145 C3HN2- 1 65.0145 -0.7 + 78.9733 HNO2S- 1 78.9733 -0.54 + 78.9861 CH3O2S- 1 78.9859 2.61 + 88.0192 C6H2N- 2 88.0193 -0.78 + 89.0145 C5HN2- 2 89.0145 -0.02 + 138.0349 C10H4N- 3 138.0349 -0.15 + 163.0302 C11H3N2- 5 163.0302 0.44 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 61.9705 181989.7 73 + 62.0036 245371.3 99 + 63.0116 36021.5 14 + 63.9624 2461107.8 999 + 65.0145 38710.9 15 + 78.9733 495164.9 200 + 78.9861 65818.3 26 + 88.0192 39332.3 15 + 89.0145 463298.5 188 + 138.0349 49954.6 20 + 163.0302 94695.8 38 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017001.txt b/Eawag/MSBNK-Eawag-EQ10017001.txt new file mode 100644 index 00000000000..090f644d3ea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017001.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10017001 +RECORD_TITLE: BI-25CL; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100170 +CH$NAME: BI-25CL +CH$NAME: (1S,9S)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@@H](C)CN1CC[C@@]2(C)C3=C(C[C@H]1C2(C)C)C=CC(O)=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17-,19-/m0/s1 +CH$LINK: PUBCHEM CID:172872911 +CH$LINK: INCHIKEY ZZDBWKNXQCIZFX-IXDGSTSKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.070 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-62cef396370b608757a2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 304.2271 C19H30NO2+ 1 304.2271 -0.15 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 304.2271 1957143680 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017002.txt b/Eawag/MSBNK-Eawag-EQ10017002.txt new file mode 100644 index 00000000000..e82e6a729b1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017002.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10017002 +RECORD_TITLE: BI-25CL; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100170 +CH$NAME: BI-25CL +CH$NAME: (1S,9S)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@@H](C)CN1CC[C@@]2(C)C3=C(C[C@H]1C2(C)C)C=CC(O)=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17-,19-/m0/s1 +CH$LINK: PUBCHEM CID:172872911 +CH$LINK: INCHIKEY ZZDBWKNXQCIZFX-IXDGSTSKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.070 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-088ab379463f4b11a6c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 189.1271 C13H17O+ 1 189.1274 -1.78 + 304.2271 C19H30NO2+ 1 304.2271 -0.05 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 189.1271 3873041.5 2 + 304.2271 1864692736 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017003.txt b/Eawag/MSBNK-Eawag-EQ10017003.txt new file mode 100644 index 00000000000..08a72c6b45e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017003.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10017003 +RECORD_TITLE: BI-25CL; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100170 +CH$NAME: BI-25CL +CH$NAME: (1S,9S)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@@H](C)CN1CC[C@@]2(C)C3=C(C[C@H]1C2(C)C)C=CC(O)=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17-,19-/m0/s1 +CH$LINK: PUBCHEM CID:172872911 +CH$LINK: INCHIKEY ZZDBWKNXQCIZFX-IXDGSTSKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.070 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0219000000-e094dd552b120d50d613 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.98 + 70.0651 C4H8N+ 1 70.0651 -0.24 + 72.0807 C4H10N+ 1 72.0808 -1.08 + 73.0648 C4H9O+ 1 73.0648 -0.09 + 84.0806 C5H10N+ 1 84.0808 -2.32 + 86.0964 C5H12N+ 1 86.0964 -0.23 + 102.0913 C5H12NO+ 1 102.0913 -0.06 + 116.1068 C6H14NO+ 1 116.107 -1.53 + 133.0648 C9H9O+ 1 133.0648 -0.23 + 145.0648 C10H9O+ 1 145.0648 0.01 + 147.0808 C10H11O+ 1 147.0804 2.22 + 159.0803 C11H11O+ 1 159.0804 -0.85 + 173.0959 C12H13O+ 1 173.0961 -0.85 + 187.1117 C13H15O+ 1 187.1117 -0.28 + 189.1271 C13H17O+ 1 189.1274 -1.37 + 272.201 C18H26NO+ 1 272.2009 0.43 + 304.2271 C19H30NO2+ 1 304.2271 -0.05 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 57.0698 6687540 6 + 70.0651 22964178 20 + 72.0807 16714230 15 + 73.0648 4933619.5 4 + 84.0806 4449639.5 4 + 86.0964 50436240 45 + 102.0913 56764532 51 + 116.1068 4812944.5 4 + 133.0648 3642443 3 + 145.0648 9008833 8 + 147.0808 9039403 8 + 159.0803 51924800 46 + 173.0959 19555478 17 + 187.1117 87008440 78 + 189.1271 48483812 43 + 272.201 123444464 111 + 304.2271 1109180160 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017004.txt b/Eawag/MSBNK-Eawag-EQ10017004.txt new file mode 100644 index 00000000000..07f75d81fa9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017004.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ10017004 +RECORD_TITLE: BI-25CL; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100170 +CH$NAME: BI-25CL +CH$NAME: (1S,9S)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@@H](C)CN1CC[C@@]2(C)C3=C(C[C@H]1C2(C)C)C=CC(O)=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17-,19-/m0/s1 +CH$LINK: PUBCHEM CID:172872911 +CH$LINK: INCHIKEY ZZDBWKNXQCIZFX-IXDGSTSKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.070 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0fe0-4912000000-a86acc7da37fd10f65b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.44 + 58.065 C3H8N+ 1 58.0651 -2.82 + 69.0698 C5H9+ 1 69.0699 -1.23 + 70.0651 C4H8N+ 1 70.0651 -0.35 + 72.0808 C4H10N+ 1 72.0808 0.4 + 73.0649 C4H9O+ 1 73.0648 1.89 + 84.081 C5H10N+ 1 84.0808 2.31 + 86.0964 C5H12N+ 1 86.0964 -0.76 + 102.0913 C5H12NO+ 1 102.0913 -0.06 + 116.1069 C6H14NO+ 1 116.107 -1.2 + 131.0852 C10H11+ 1 131.0855 -2.18 + 133.0645 C9H9O+ 1 133.0648 -2.18 + 145.0646 C10H9O+ 1 145.0648 -1.25 + 145.1007 C11H13+ 1 145.1012 -2.99 + 147.0804 C10H11O+ 1 147.0804 -0.16 + 159.0805 C11H11O+ 1 159.0804 0.11 + 159.1165 C12H15+ 1 159.1168 -1.96 + 161.0964 C11H13O+ 1 161.0961 1.65 + 172.088 C12H12O+ 1 172.0883 -1.49 + 173.0963 C12H13O+ 1 173.0961 1.27 + 187.1117 C13H15O+ 1 187.1117 -0.2 + 189.1275 C13H17O+ 1 189.1274 0.56 + 215.1429 C15H19O+ 1 215.143 -0.46 + 272.2009 C18H26NO+ 1 272.2009 0.09 + 304.2271 C19H30NO2+ 1 304.2271 0.05 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 57.0699 25822304 123 + 58.065 6099358 29 + 69.0698 4072490.2 19 + 70.0651 98466240 470 + 72.0808 53669648 256 + 73.0649 14972470 71 + 84.081 16887952 80 + 86.0964 117445816 561 + 102.0913 98119024 468 + 116.1069 5981608.5 28 + 131.0852 11605402 55 + 133.0645 16382021 78 + 145.0646 21297386 101 + 145.1007 5018191.5 23 + 147.0804 45911384 219 + 159.0805 131517608 628 + 159.1165 21188472 101 + 161.0964 7069787.5 33 + 172.088 33807396 161 + 173.0963 43934776 209 + 187.1117 207929568 993 + 189.1275 53338388 254 + 215.1429 12869699 61 + 272.2009 76554024 365 + 304.2271 209128080 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017005.txt b/Eawag/MSBNK-Eawag-EQ10017005.txt new file mode 100644 index 00000000000..ceb26a1f80a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017005.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10017005 +RECORD_TITLE: BI-25CL; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100170 +CH$NAME: BI-25CL +CH$NAME: (1S,9S)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@@H](C)CN1CC[C@@]2(C)C3=C(C[C@H]1C2(C)C)C=CC(O)=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17-,19-/m0/s1 +CH$LINK: PUBCHEM CID:172872911 +CH$LINK: INCHIKEY ZZDBWKNXQCIZFX-IXDGSTSKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.070 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05g0-3900000000-f4dd24c86e7fedac352d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.93 + 57.0699 C4H9+ 1 57.0699 -0.38 + 58.065 C3H8N+ 1 58.0651 -1.64 + 69.0699 C5H9+ 1 69.0699 0.98 + 70.0651 C4H8N+ 1 70.0651 -0.35 + 72.0807 C4H10N+ 1 72.0808 -0.65 + 73.0648 C4H9O+ 1 73.0648 0.43 + 84.081 C5H10N+ 1 84.0808 2.31 + 86.0964 C5H12N+ 1 86.0964 -0.85 + 91.0541 C7H7+ 1 91.0542 -1.59 + 102.0914 C5H12NO+ 1 102.0913 1.06 + 107.049 C7H7O+ 1 107.0491 -1.67 + 117.0699 C9H9+ 1 117.0699 -0.06 + 119.0856 C9H11+ 1 119.0855 0.93 + 131.0857 C10H11+ 1 131.0855 1.54 + 133.0647 C9H9O+ 1 133.0648 -0.92 + 141.0699 C11H9+ 1 141.0699 0.33 + 144.0569 C10H8O+ 1 144.057 -0.53 + 145.0648 C10H9O+ 1 145.0648 -0.2 + 145.1009 C11H13+ 1 145.1012 -2.05 + 147.0804 C10H11O+ 1 147.0804 -0.37 + 158.0727 C11H10O+ 1 158.0726 0.57 + 159.0804 C11H11O+ 1 159.0804 0.01 + 159.1163 C12H15+ 1 159.1168 -3.21 + 160.0884 C11H12O+ 1 160.0883 0.98 + 161.0964 C11H13O+ 1 161.0961 1.65 + 169.1007 C13H13+ 1 169.1012 -3.06 + 172.0882 C12H12O+ 1 172.0883 -0.16 + 173.0961 C12H13O+ 1 173.0961 0.21 + 187.1116 C13H15O+ 1 187.1117 -0.52 + 189.1274 C13H17O+ 1 189.1274 -0.16 + 272.2013 C18H26NO+ 1 272.2009 1.32 + 304.2269 C19H30NO2+ 1 304.2271 -0.55 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 55.0543 3687935.5 27 + 57.0699 28220756 211 + 58.065 5099254 38 + 69.0699 9605157 71 + 70.0651 133461504 999 + 72.0807 51026704 381 + 73.0648 18961866 141 + 84.081 13302725 99 + 86.0964 63561044 475 + 91.0541 3382042 25 + 102.0914 48758204 364 + 107.049 13081911 97 + 117.0699 4039063.8 30 + 119.0856 5608069 41 + 131.0857 28190242 211 + 133.0647 19471368 145 + 141.0699 12869903 96 + 144.0569 12920649 96 + 145.0648 26401500 197 + 145.1009 10088493 75 + 147.0804 76030640 569 + 158.0727 14210169 106 + 159.0804 132423152 991 + 159.1163 45103496 337 + 160.0884 3624176 27 + 161.0964 6053223 45 + 169.1007 14784259 110 + 172.0882 121259288 907 + 173.0961 34751456 260 + 187.1116 132611760 992 + 189.1274 18369782 137 + 272.2013 13247909 99 + 304.2269 11230240 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017006.txt b/Eawag/MSBNK-Eawag-EQ10017006.txt new file mode 100644 index 00000000000..433c9034ff4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017006.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Eawag-EQ10017006 +RECORD_TITLE: BI-25CL; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100170 +CH$NAME: BI-25CL +CH$NAME: (1S,9S)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@@H](C)CN1CC[C@@]2(C)C3=C(C[C@H]1C2(C)C)C=CC(O)=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17-,19-/m0/s1 +CH$LINK: PUBCHEM CID:172872911 +CH$LINK: INCHIKEY ZZDBWKNXQCIZFX-IXDGSTSKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.070 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00di-2900000000-d34ca529a8c9520d7905 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.04 + 57.07 C4H9+ 1 57.0699 1.56 + 58.0652 C3H8N+ 1 58.0651 1.45 + 69.0697 C5H9+ 1 69.0699 -2.78 + 70.0651 C4H8N+ 1 70.0651 -0.79 + 72.0808 C4H10N+ 1 72.0808 -0.34 + 73.0647 C4H9O+ 1 73.0648 -0.61 + 84.0809 C5H10N+ 1 84.0808 2.04 + 86.0964 C5H12N+ 1 86.0964 -0.58 + 91.0542 C7H7+ 1 91.0542 0.17 + 102.0916 C5H12NO+ 1 102.0913 2.48 + 105.0699 C8H9+ 1 105.0699 0.66 + 107.0494 C7H7O+ 1 107.0491 2.68 + 115.0543 C9H7+ 1 115.0542 0.25 + 117.0698 C9H9+ 1 117.0699 -1.04 + 119.0858 C9H11+ 1 119.0855 1.95 + 129.0699 C10H9+ 1 129.0699 0.25 + 131.0855 C10H11+ 1 131.0855 -0.09 + 133.0648 C9H9O+ 1 133.0648 0.23 + 141.07 C11H9+ 1 141.0699 0.87 + 144.0571 C10H8O+ 1 144.057 0.95 + 144.0932 C11H12+ 1 144.0934 -1.23 + 145.0646 C10H9O+ 1 145.0648 -1.04 + 145.101 C11H13+ 1 145.1012 -0.99 + 147.0805 C10H11O+ 1 147.0804 0.67 + 154.0777 C12H10+ 1 154.0777 -0.32 + 155.0857 C12H11+ 1 155.0855 1.37 + 157.0647 C11H9O+ 1 157.0648 -0.89 + 158.073 C11H10O+ 1 158.0726 2.5 + 159.0803 C11H11O+ 1 159.0804 -0.95 + 159.1165 C12H15+ 1 159.1168 -1.96 + 160.0876 C11H12O+ 1 160.0883 -4.27 + 169.1015 C13H13+ 1 169.1012 1.72 + 171.0806 C12H11O+ 1 171.0804 0.72 + 172.0882 C12H12O+ 1 172.0883 -0.6 + 173.0957 C12H13O+ 1 173.0961 -1.99 + 187.1113 C13H15O+ 1 187.1117 -2.32 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 55.0542 4991486 28 + 57.07 15553041 88 + 58.0652 5833737.5 33 + 69.0697 6521481 37 + 70.0651 93992936 534 + 72.0808 29772734 169 + 73.0647 12369226 70 + 84.0809 4742940.5 26 + 86.0964 23028794 130 + 91.0542 18783872 106 + 102.0916 13378742 76 + 105.0699 10142430 57 + 107.0494 16167748 91 + 115.0543 7140229.5 40 + 117.0698 8624377 49 + 119.0858 7288012.5 41 + 129.0699 11532035 65 + 131.0855 36603712 208 + 133.0648 15089459 85 + 141.07 23875162 135 + 144.0571 30383110 172 + 144.0932 8472345 48 + 145.0646 29965822 170 + 145.101 9990303 56 + 147.0805 46572880 264 + 154.0777 6954661.5 39 + 155.0857 4859416.5 27 + 157.0647 24062616 136 + 158.073 24942070 141 + 159.0803 62837660 357 + 159.1165 34844980 198 + 160.0876 6455570 36 + 169.1015 11764266 66 + 171.0806 4345110 24 + 172.0882 175769824 999 + 173.0957 15329194 87 + 187.1113 33025936 187 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017007.txt b/Eawag/MSBNK-Eawag-EQ10017007.txt new file mode 100644 index 00000000000..bb166824f25 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017007.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ10017007 +RECORD_TITLE: BI-25CL; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100170 +CH$NAME: BI-25CL +CH$NAME: (1S,9S)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@@H](C)CN1CC[C@@]2(C)C3=C(C[C@H]1C2(C)C)C=CC(O)=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17-,19-/m0/s1 +CH$LINK: PUBCHEM CID:172872911 +CH$LINK: INCHIKEY ZZDBWKNXQCIZFX-IXDGSTSKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.070 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0abc-1900000000-4aefc27258d0e73fd5d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.8 + 57.0699 C4H9+ 1 57.0699 0.16 + 58.065 C3H8N+ 1 58.0651 -1.31 + 70.065 C4H8N+ 1 70.0651 -1.12 + 72.0808 C4H10N+ 1 72.0808 0.3 + 73.0646 C4H9O+ 1 73.0648 -2.49 + 77.0387 C6H5+ 1 77.0386 1.47 + 79.0542 C6H7+ 1 79.0542 -0.69 + 91.0541 C7H7+ 1 91.0542 -1.59 + 103.0543 C8H7+ 1 103.0542 0.34 + 105.0699 C8H9+ 1 105.0699 0.44 + 107.0492 C7H7O+ 1 107.0491 0.4 + 115.0542 C9H7+ 1 115.0542 -0.02 + 116.062 C9H8+ 1 116.0621 -0.53 + 117.0698 C9H9+ 1 117.0699 -0.25 + 119.0856 C9H11+ 1 119.0855 0.87 + 127.0543 C10H7+ 1 127.0542 0.65 + 128.0619 C10H8+ 1 128.0621 -0.95 + 129.0698 C10H9+ 1 129.0699 -0.93 + 131.049 C9H7O+ 1 131.0491 -1.3 + 131.0855 C10H11+ 1 131.0855 -0.09 + 141.0697 C11H9+ 1 141.0699 -1.29 + 143.0856 C11H11+ 1 143.0855 0.56 + 144.0569 C10H8O+ 1 144.057 -0.53 + 144.0935 C11H12+ 1 144.0934 1.21 + 147.0802 C10H11O+ 1 147.0804 -1.51 + 153.0702 C12H9+ 1 153.0699 2.26 + 157.0647 C11H9O+ 1 157.0648 -0.51 + 158.0727 C11H10O+ 1 158.0726 0.48 + 159.081 C11H11O+ 1 159.0804 3.27 + 171.0803 C12H11O+ 1 171.0804 -1.07 + 172.0882 C12H12O+ 1 172.0883 -0.25 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 55.0542 6850413 56 + 57.0699 6017854.5 49 + 58.065 5673014 46 + 70.065 36514028 301 + 72.0808 8222099 67 + 73.0646 8294024 68 + 77.0387 5382199 44 + 79.0542 8832686 72 + 91.0541 48834832 403 + 103.0543 9658763 79 + 105.0699 14031502 115 + 107.0492 37440772 309 + 115.0542 52644240 434 + 116.062 16385656 135 + 117.0698 10032806 82 + 119.0856 10896297 89 + 127.0543 8009544.5 66 + 128.0619 23352438 192 + 129.0698 47886328 395 + 131.049 9754695 80 + 131.0855 13274925 109 + 141.0697 17914072 147 + 143.0856 7587409 62 + 144.0569 51007464 421 + 144.0935 12130948 100 + 147.0802 8409862 69 + 153.0702 7672985.5 63 + 157.0647 120999336 999 + 158.0727 18126644 149 + 159.081 9753939 80 + 171.0803 26792524 221 + 172.0882 85878072 709 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017008.txt b/Eawag/MSBNK-Eawag-EQ10017008.txt new file mode 100644 index 00000000000..33ade608a3b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017008.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ10017008 +RECORD_TITLE: BI-25CL; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100170 +CH$NAME: BI-25CL +CH$NAME: (1S,9S)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@@H](C)CN1CC[C@@]2(C)C3=C(C[C@H]1C2(C)C)C=CC(O)=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17-,19-/m0/s1 +CH$LINK: PUBCHEM CID:172872911 +CH$LINK: INCHIKEY ZZDBWKNXQCIZFX-IXDGSTSKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.070 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-05r0-1900000000-aa61c3cb2753974f1855 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.18 + 65.0386 C5H5+ 1 65.0386 -0.38 + 70.0651 C4H8N+ 1 70.0651 0.08 + 77.0385 C6H5+ 1 77.0386 -0.8 + 79.0542 C6H7+ 1 79.0542 -0.21 + 91.0542 C7H7+ 1 91.0542 -0.25 + 95.0493 C6H7O+ 1 95.0491 1.86 + 103.0541 C8H7+ 1 103.0542 -1.29 + 105.0697 C8H9+ 1 105.0699 -2.03 + 107.0493 C7H7O+ 1 107.0491 1.32 + 115.0542 C9H7+ 1 115.0542 -0.61 + 116.0622 C9H8+ 1 116.0621 0.91 + 127.0545 C10H7+ 1 127.0542 2.15 + 128.0619 C10H8+ 1 128.0621 -0.83 + 129.0698 C10H9+ 1 129.0699 -0.46 + 131.0488 C9H7O+ 1 131.0491 -2.58 + 141.07 C11H9+ 1 141.0699 0.54 + 143.0858 C11H11+ 1 143.0855 2.16 + 144.0568 C10H8O+ 1 144.057 -0.85 + 145.0642 C10H9O+ 1 145.0648 -3.78 + 152.0625 C12H8+ 1 152.0621 2.96 + 153.0692 C12H9+ 1 153.0699 -4.62 + 155.0854 C12H11+ 1 155.0855 -1.09 + 157.0648 C11H9O+ 1 157.0648 -0.12 + 171.0809 C12H11O+ 1 171.0804 2.5 + 172.0887 C12H12O+ 1 172.0883 2.23 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 53.0386 3316642 32 + 65.0386 5911117 57 + 70.0651 8472640 82 + 77.0385 18563854 179 + 79.0542 8403703 81 + 91.0542 42412852 410 + 95.0493 10220161 98 + 103.0541 12633646 122 + 105.0697 7084706.5 68 + 107.0493 17922908 173 + 115.0542 87633632 848 + 116.0622 25780840 249 + 127.0545 14815232 143 + 128.0619 74048720 716 + 129.0698 50489248 488 + 131.0488 14679475 142 + 141.07 11985722 116 + 143.0858 7139257 69 + 144.0568 27871662 269 + 145.0642 19570976 189 + 152.0625 8094133 78 + 153.0692 7705118 74 + 155.0854 3680783.8 35 + 157.0648 103213336 999 + 171.0809 18358318 177 + 172.0887 10258899 99 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017009.txt b/Eawag/MSBNK-Eawag-EQ10017009.txt new file mode 100644 index 00000000000..93ca7432822 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017009.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ10017009 +RECORD_TITLE: BI-25CL; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100170 +CH$NAME: BI-25CL +CH$NAME: (1S,9S)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@@H](C)CN1CC[C@@]2(C)C3=C(C[C@H]1C2(C)C)C=CC(O)=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17-,19-/m0/s1 +CH$LINK: PUBCHEM CID:172872911 +CH$LINK: INCHIKEY ZZDBWKNXQCIZFX-IXDGSTSKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-332 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.070 min +MS$FOCUSED_ION: BASE_PEAK 304.2268 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00or-2900000000-3072c2e9b1ccae730889 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.47 + 55.0416 C3H5N+ 1 55.0417 -0.96 + 65.0384 C5H5+ 1 65.0386 -2.73 + 77.0384 C6H5+ 1 77.0386 -1.89 + 79.0544 C6H7+ 1 79.0542 2.5 + 91.0541 C7H7+ 1 91.0542 -1.42 + 95.0492 C6H7O+ 1 95.0491 0.34 + 103.0541 C8H7+ 1 103.0542 -1.58 + 115.0541 C9H7+ 1 115.0542 -0.68 + 116.0621 C9H8+ 1 116.0621 0.52 + 127.0539 C10H7+ 1 127.0542 -2.47 + 128.062 C10H8+ 1 128.0621 -0.59 + 129.0696 C10H9+ 1 129.0699 -2.12 + 131.0492 C9H7O+ 1 131.0491 0.68 + 141.0703 C11H9+ 1 141.0699 3.03 + 144.0568 C10H8O+ 1 144.057 -1.06 + 145.0645 C10H9O+ 1 145.0648 -1.67 + 152.0619 C12H8+ 1 152.0621 -0.95 + 157.0649 C11H9O+ 1 157.0648 0.95 + 171.0797 C12H11O+ 1 171.0804 -4.28 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 53.0386 7722110 64 + 55.0416 5435162 45 + 65.0384 14178352 118 + 77.0384 19929240 167 + 79.0544 7841725.5 65 + 91.0541 35132328 294 + 95.0492 18577732 155 + 103.0541 15586440 130 + 115.0541 118163336 990 + 116.0621 10044443 84 + 127.0539 13833972 115 + 128.062 119216840 999 + 129.0696 22228932 186 + 131.0492 22898798 191 + 141.0703 5929814 49 + 144.0568 5987893.5 50 + 145.0645 17662432 148 + 152.0619 13496367 113 + 157.0649 34183624 286 + 171.0797 5823338 48 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017051.txt b/Eawag/MSBNK-Eawag-EQ10017051.txt new file mode 100644 index 00000000000..a682595e6cc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017051.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Eawag-EQ10017051 +RECORD_TITLE: BI-25CL; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100170 +CH$NAME: BI-25CL +CH$NAME: (1S,9S)-10-[(2S)-2-methoxypropyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H29NO2 +CH$EXACT_MASS: 303.219829168 +CH$SMILES: CO[C@@H](C)CN1CC[C@@]2(C)C3=C(C[C@H]1C2(C)C)C=CC(O)=C3 +CH$IUPAC: InChI=1S/C19H29NO2/c1-13(22-5)12-20-9-8-19(4)16-11-15(21)7-6-14(16)10-17(20)18(19,2)3/h6-7,11,13,17,21H,8-10,12H2,1-5H3/t13-,17-,19-/m0/s1 +CH$LINK: PUBCHEM CID:172872911 +CH$LINK: INCHIKEY ZZDBWKNXQCIZFX-IXDGSTSKSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-329 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.103 min +MS$FOCUSED_ION: BASE_PEAK 146.9386 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.2126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0udi-0009000000-98e44167cb68461808ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 302.2126 C19H28NO2- 1 302.2126 0.18 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 302.2126 185588.4 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017101.txt b/Eawag/MSBNK-Eawag-EQ10017101.txt new file mode 100644 index 00000000000..58a30754f03 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017101.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ10017101 +RECORD_TITLE: BI-6953; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100171 +CH$NAME: BI-6953 +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,N,3-trimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H31N9 +CH$EXACT_MASS: 481.270241992 +CH$SMILES: CN(C)C1=NC(=CN2C(C)=NN=C12)C1=NC2=CC=C(C=C2N1CC1=CC=CC=C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C27H31N9/c1-19-30-31-27-26(32(2)3)29-23(18-35(19)27)25-28-22-11-10-21(34-14-12-33(4)13-15-34)16-24(22)36(25)17-20-8-6-5-7-9-20/h5-11,16,18H,12-15,17H2,1-4H3 +CH$LINK: PUBCHEM CID:172874625 +CH$LINK: INCHIKEY GZOVRZGXVKSWGW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-513 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.762 min +MS$FOCUSED_ION: BASE_PEAK 241.6422 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.2775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0000900000-d0dfdcca08e94a092bfd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 391.2237 C20H25N9+ 1 391.2227 2.53 + 482.2774 C27H32N9+ 1 482.2775 -0.29 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 391.2237 178158 2 + 482.2774 61727636 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017102.txt b/Eawag/MSBNK-Eawag-EQ10017102.txt new file mode 100644 index 00000000000..db7b4d3f9a2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017102.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ10017102 +RECORD_TITLE: BI-6953; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100171 +CH$NAME: BI-6953 +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,N,3-trimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H31N9 +CH$EXACT_MASS: 481.270241992 +CH$SMILES: CN(C)C1=NC(=CN2C(C)=NN=C12)C1=NC2=CC=C(C=C2N1CC1=CC=CC=C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C27H31N9/c1-19-30-31-27-26(32(2)3)29-23(18-35(19)27)25-28-22-11-10-21(34-14-12-33(4)13-15-34)16-24(22)36(25)17-20-8-6-5-7-9-20/h5-11,16,18H,12-15,17H2,1-4H3 +CH$LINK: PUBCHEM CID:172874625 +CH$LINK: INCHIKEY GZOVRZGXVKSWGW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-513 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.762 min +MS$FOCUSED_ION: BASE_PEAK 241.6422 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.2775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-001i-0004900000-44e89b811a9228db4e5b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.99 + 71.0728 C4H9N+ 1 71.073 -2.22 + 91.0541 C7H7+ 1 91.0542 -0.92 + 320.1506 C16H16N8+ 1 320.1492 4.32 + 321.157 C16H17N8+ 1 321.1571 -0.19 + 332.149 C17H16N8+ 1 332.1492 -0.85 + 334.165 C17H18N8+ 1 334.1649 0.27 + 347.1737 C18H19N8+ 1 347.1727 2.82 + 348.1799 C18H20N8+ 1 348.1805 -1.78 + 376.199 C19H22N9+ 1 376.1993 -0.71 + 390.2147 C20H24N9+ 1 390.2149 -0.56 + 391.2227 C20H25N9+ 1 391.2227 -0.12 + 396.1922 C23H22N7+ 1 396.1931 -2.28 + 397.1892 C22H21N8+ 1 397.1884 2 + 425.2202 C24H25N8+ 1 425.2197 1.31 + 451.2337 C26H27N8+ 1 451.2353 -3.57 + 482.2774 C27H32N9+ 1 482.2775 -0.29 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 70.065 358685.5 10 + 71.0728 63230 1 + 91.0541 98012.8 2 + 320.1506 267274.7 8 + 321.157 399803.1 12 + 332.149 349805.2 10 + 334.165 624157.8 18 + 347.1737 73437.9 2 + 348.1799 133499.6 4 + 376.199 1103120.8 33 + 390.2147 382665.7 11 + 391.2227 14185369 431 + 396.1922 227595.3 6 + 397.1892 293577.5 8 + 425.2202 1029982.2 31 + 451.2337 287505.1 8 + 482.2774 32834944 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017103.txt b/Eawag/MSBNK-Eawag-EQ10017103.txt new file mode 100644 index 00000000000..1c4a82615a1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017103.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Eawag-EQ10017103 +RECORD_TITLE: BI-6953; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100171 +CH$NAME: BI-6953 +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,N,3-trimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H31N9 +CH$EXACT_MASS: 481.270241992 +CH$SMILES: CN(C)C1=NC(=CN2C(C)=NN=C12)C1=NC2=CC=C(C=C2N1CC1=CC=CC=C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C27H31N9/c1-19-30-31-27-26(32(2)3)29-23(18-35(19)27)25-28-22-11-10-21(34-14-12-33(4)13-15-34)16-24(22)36(25)17-20-8-6-5-7-9-20/h5-11,16,18H,12-15,17H2,1-4H3 +CH$LINK: PUBCHEM CID:172874625 +CH$LINK: INCHIKEY GZOVRZGXVKSWGW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-513 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.762 min +MS$FOCUSED_ION: BASE_PEAK 241.6422 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.2775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dl-1009000000-c1d27970131c0b2697e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.08 + 58.0651 C3H8N+ 1 58.0651 -1.24 + 70.0651 C4H8N+ 1 70.0651 -0.46 + 71.0729 C4H9N+ 1 71.073 -0.51 + 72.0806 C4H10N+ 1 72.0808 -1.92 + 91.0541 C7H7+ 1 91.0542 -1 + 97.0759 C5H9N2+ 1 97.076 -1.24 + 291.1227 C15H13N7+ 1 291.1227 0.16 + 292.1298 C15H14N7+ 1 292.1305 -2.59 + 293.1372 C15H15N7+ 1 293.1383 -3.98 + 303.1228 C16H13N7+ 1 303.1227 0.49 + 305.1381 C16H15N7+ 1 305.1383 -0.79 + 306.1461 C16H16N7+ 1 306.1462 -0.13 + 319.1422 C16H15N8+ 1 319.1414 2.37 + 320.1493 C16H16N8+ 1 320.1492 0.22 + 321.1571 C16H17N8+ 1 321.1571 0 + 322.1602 C24H20N+ 1 322.159 3.78 + 332.1495 C17H16N8+ 1 332.1492 0.9 + 333.1572 C17H17N8+ 1 333.1571 0.49 + 334.165 C17H18N8+ 1 334.1649 0.37 + 347.1726 C18H19N8+ 1 347.1727 -0.26 + 348.179 C18H20N8+ 1 348.1805 -4.32 + 352.1299 C20H14N7+ 1 352.1305 -1.64 + 370.176 C21H20N7+ 1 370.1775 -4.02 + 376.1992 C19H22N9+ 1 376.1993 -0.15 + 377.2021 C27H25N2+ 1 377.2012 2.27 + 390.2151 C20H24N9+ 1 390.2149 0.46 + 391.2228 C20H25N9+ 1 391.2227 0.27 + 396.1936 C23H22N7+ 1 396.1931 1.26 + 397.1889 C22H21N8+ 1 397.1884 1.23 + 425.2193 C24H25N8+ 1 425.2197 -0.77 + 451.2356 C26H27N8+ 1 451.2353 0.56 + 482.2773 C27H32N9+ 1 482.2775 -0.41 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 56.0494 124445.1 16 + 58.0651 550311.1 70 + 70.0651 3669446.5 472 + 71.0729 1361892.9 175 + 72.0806 217271.5 27 + 91.0541 1448019.2 186 + 97.0759 157082.2 20 + 291.1227 1450752 186 + 292.1298 169352.8 21 + 293.1372 413381.3 53 + 303.1228 1254917.1 161 + 305.1381 850515.1 109 + 306.1461 756874.2 97 + 319.1422 293618.2 37 + 320.1493 2609166.8 336 + 321.1571 7753731 999 + 322.1602 595120 76 + 332.1495 799601.9 103 + 333.1572 277077 35 + 334.165 3528534.8 454 + 347.1726 1606140.2 206 + 348.179 707963.8 91 + 352.1299 234346.1 30 + 370.176 147599.2 19 + 376.1992 5325530.5 686 + 377.2021 445995.4 57 + 390.2151 553422.6 71 + 391.2228 5990780.5 771 + 396.1936 311230.6 40 + 397.1889 692122.6 89 + 425.2193 1402490.9 180 + 451.2356 448096.2 57 + 482.2773 1006456.5 129 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017104.txt b/Eawag/MSBNK-Eawag-EQ10017104.txt new file mode 100644 index 00000000000..fafe1a7a26f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017104.txt @@ -0,0 +1,132 @@ +ACCESSION: MSBNK-Eawag-EQ10017104 +RECORD_TITLE: BI-6953; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100171 +CH$NAME: BI-6953 +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,N,3-trimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H31N9 +CH$EXACT_MASS: 481.270241992 +CH$SMILES: CN(C)C1=NC(=CN2C(C)=NN=C12)C1=NC2=CC=C(C=C2N1CC1=CC=CC=C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C27H31N9/c1-19-30-31-27-26(32(2)3)29-23(18-35(19)27)25-28-22-11-10-21(34-14-12-33(4)13-15-34)16-24(22)36(25)17-20-8-6-5-7-9-20/h5-11,16,18H,12-15,17H2,1-4H3 +CH$LINK: PUBCHEM CID:172874625 +CH$LINK: INCHIKEY GZOVRZGXVKSWGW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-513 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.762 min +MS$FOCUSED_ION: BASE_PEAK 241.6422 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.2775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dl-3049000000-e08fdc73ab38e1388fd1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.67 + 58.0651 C3H8N+ 1 58.0651 -1.18 + 70.0651 C4H8N+ 1 70.0651 -0.35 + 71.0729 C4H9N+ 1 71.073 -0.93 + 72.0807 C4H10N+ 1 72.0808 -0.87 + 91.0542 C7H7+ 1 91.0542 -0.58 + 97.0759 C5H9N2+ 1 97.076 -0.92 + 169.063 C10H7N3+ 1 169.0634 -2.65 + 170.0707 C10H8N3+ 1 170.0713 -3.6 + 181.0631 C11H7N3+ 1 181.0634 -1.72 + 223.0852 C12H9N5+ 1 223.0852 -0.13 + 249.0889 C13H9N6+ 1 249.0883 2.23 + 250.0964 C13H10N6+ 1 250.0961 1.14 + 251.1039 C13H11N6+ 1 251.104 -0.19 + 261.0881 C14H9N6+ 1 261.0883 -0.89 + 262.0968 C14H10N6+ 1 262.0961 2.56 + 263.1027 C14H11N6+ 1 263.104 -4.69 + 264.1121 C14H12N6+ 1 264.1118 1.18 + 278.1146 C14H12N7+ 1 278.1149 -0.92 + 280.1305 C14H14N7+ 1 280.1305 -0.12 + 290.1152 C15H12N7+ 1 290.1149 1.26 + 291.1229 C15H13N7+ 1 291.1227 0.79 + 292.13 C15H14N7+ 1 292.1305 -1.65 + 293.138 C15H15N7+ 1 293.1383 -1.06 + 294.1456 C15H16N7+ 1 294.1462 -1.93 + 303.1226 C16H13N7+ 1 303.1227 -0.42 + 305.1381 C16H15N7+ 1 305.1383 -0.69 + 306.1463 C16H16N7+ 1 306.1462 0.27 + 319.1414 C16H15N8+ 1 319.1414 0.07 + 320.1497 C16H16N8+ 1 320.1492 1.56 + 321.1572 C16H17N8+ 1 321.1571 0.28 + 322.1595 C24H20N+ 1 322.159 1.41 + 333.1562 C17H17N8+ 1 333.1571 -2.71 + 334.1645 C17H18N8+ 1 334.1649 -1.19 + 335.1712 C17H19N8+ 1 335.1727 -4.49 + 345.1578 C18H17N8+ 1 345.1571 2.11 + 347.1731 C18H19N8+ 1 347.1727 1.06 + 352.1301 C20H14N7+ 1 352.1305 -1.12 + 359.1737 C19H19N8+ 1 359.1727 2.68 + 370.1765 C21H20N7+ 1 370.1775 -2.62 + 376.1994 C19H22N9+ 1 376.1993 0.34 + 377.2017 C27H25N2+ 1 377.2012 1.3 + 390.2139 C20H24N9+ 1 390.2149 -2.67 + 397.1866 C22H21N8+ 1 397.1884 -4.53 + 425.219 C24H25N8+ 1 425.2197 -1.56 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 56.0494 295583.3 36 + 58.0651 734709.9 91 + 70.0651 4164416.2 520 + 71.0729 881161.9 110 + 72.0807 205053.8 25 + 91.0542 2486542 310 + 97.0759 186547.2 23 + 169.063 88094.7 11 + 170.0707 69832.5 8 + 181.0631 183612.7 22 + 223.0852 63010.3 7 + 249.0889 252468.1 31 + 250.0964 152631.5 19 + 251.1039 85065.3 10 + 261.0881 155584.3 19 + 262.0968 198339.4 24 + 263.1027 372549.7 46 + 264.1121 963366.4 120 + 278.1146 563202.8 70 + 280.1305 83677.3 10 + 290.1152 394338 49 + 291.1229 4217889 527 + 292.13 1220095.8 152 + 293.138 596979.8 74 + 294.1456 153554.1 19 + 303.1226 991231.9 123 + 305.1381 1618384.1 202 + 306.1463 1402007.1 175 + 319.1414 1127295.2 140 + 320.1497 671233.6 83 + 321.1572 7993367.5 999 + 322.1595 487975.3 60 + 333.1562 522926.7 65 + 334.1645 973093 121 + 335.1712 355721.3 44 + 345.1578 192743.6 24 + 347.1731 1522406.9 190 + 352.1301 211248.8 26 + 359.1737 121226.2 15 + 370.1765 87158.1 10 + 376.1994 1982893.4 247 + 377.2017 170724.6 21 + 390.2139 205050.2 25 + 397.1866 125085 15 + 425.219 172805.2 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017105.txt b/Eawag/MSBNK-Eawag-EQ10017105.txt new file mode 100644 index 00000000000..afcadfaf382 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017105.txt @@ -0,0 +1,134 @@ +ACCESSION: MSBNK-Eawag-EQ10017105 +RECORD_TITLE: BI-6953; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100171 +CH$NAME: BI-6953 +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,N,3-trimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H31N9 +CH$EXACT_MASS: 481.270241992 +CH$SMILES: CN(C)C1=NC(=CN2C(C)=NN=C12)C1=NC2=CC=C(C=C2N1CC1=CC=CC=C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C27H31N9/c1-19-30-31-27-26(32(2)3)29-23(18-35(19)27)25-28-22-11-10-21(34-14-12-33(4)13-15-34)16-24(22)36(25)17-20-8-6-5-7-9-20/h5-11,16,18H,12-15,17H2,1-4H3 +CH$LINK: PUBCHEM CID:172874625 +CH$LINK: INCHIKEY GZOVRZGXVKSWGW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-513 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.762 min +MS$FOCUSED_ION: BASE_PEAK 241.6422 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.2775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-006x-5193000000-e769453877ff74532aac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.67 + 58.0651 C3H8N+ 1 58.0651 -0.78 + 65.0384 C5H5+ 1 65.0386 -2.26 + 70.0651 C4H8N+ 1 70.0651 -0.24 + 71.0729 C4H9N+ 1 71.073 -0.93 + 72.0809 C4H10N+ 1 72.0808 1.25 + 83.0602 C4H7N2+ 1 83.0604 -1.53 + 91.0542 C7H7+ 1 91.0542 -0.08 + 97.0757 C5H9N2+ 1 97.076 -2.89 + 142.0521 C9H6N2+ 1 142.0525 -3.38 + 155.0601 C10H7N2+ 1 155.0604 -1.74 + 157.063 C9H7N3+ 1 157.0634 -2.74 + 158.0712 C9H8N3+ 1 158.0713 -0.58 + 169.0628 C10H7N3+ 1 169.0634 -3.82 + 170.0713 C10H8N3+ 1 170.0713 0.07 + 171.066 C9H7N4+ 1 171.0665 -2.93 + 181.0638 C11H7N3+ 1 181.0634 1.9 + 183.0667 C10H7N4+ 1 183.0665 0.76 + 185.0824 C10H9N4+ 1 185.0822 1.1 + 195.0668 C11H7N4+ 1 195.0665 1.43 + 212.0932 C11H10N5+ 1 212.0931 0.46 + 222.0768 C12H8N5+ 1 222.0774 -2.89 + 223.0844 C12H9N5+ 1 223.0852 -3.75 + 249.0887 C13H9N6+ 1 249.0883 1.62 + 250.096 C13H10N6+ 1 250.0961 -0.51 + 251.1038 C13H11N6+ 1 251.104 -0.86 + 253.1187 C13H13N6+ 1 253.1196 -3.54 + 261.0894 C14H9N6+ 1 261.0883 4.25 + 263.1038 C14H11N6+ 1 263.104 -0.51 + 264.1119 C14H12N6+ 1 264.1118 0.48 + 276.0997 C14H10N7+ 1 276.0992 1.71 + 278.1146 C14H12N7+ 1 278.1149 -1.14 + 280.1315 C14H14N7+ 1 280.1305 3.36 + 290.1141 C15H12N7+ 1 290.1149 -2.74 + 291.1224 C15H13N7+ 1 291.1227 -0.99 + 292.1298 C15H14N7+ 1 292.1305 -2.59 + 294.1469 C15H16N7+ 1 294.1462 2.43 + 303.1234 C16H13N7+ 1 303.1227 2.4 + 304.1296 C16H14N7+ 1 304.1305 -3.16 + 306.1459 C16H16N7+ 1 306.1462 -0.73 + 319.141 C16H15N8+ 1 319.1414 -1.27 + 321.1572 C16H17N8+ 1 321.1571 0.38 + 322.1593 C24H20N+ 1 322.159 0.84 + 333.1574 C17H17N8+ 1 333.1571 0.95 + 347.1735 C18H19N8+ 1 347.1727 2.29 + 376.199 C19H22N9+ 1 376.1993 -0.8 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 56.0494 384336.2 117 + 58.0651 859594.5 263 + 65.0384 89970.9 27 + 70.0651 2681893.8 821 + 71.0729 552030 169 + 72.0809 160052.5 49 + 83.0602 100778.4 30 + 91.0542 3261292 999 + 97.0757 115751.9 35 + 142.0521 117271.7 35 + 155.0601 122293.8 37 + 157.063 71687.6 21 + 158.0712 98728.8 30 + 169.0628 360648.6 110 + 170.0713 497504.8 152 + 171.066 606340.6 185 + 181.0638 220791.1 67 + 183.0667 297470 91 + 185.0824 310413.3 95 + 195.0668 85759 26 + 212.0932 154285.8 47 + 222.0768 389591.2 119 + 223.0844 516309.9 158 + 249.0887 927141.4 284 + 250.096 767588.1 235 + 251.1038 366128.7 112 + 253.1187 144704.9 44 + 261.0894 289492.9 88 + 263.1038 1607203 492 + 264.1119 1565487.5 479 + 276.0997 211791.6 64 + 278.1146 1081635.2 331 + 280.1315 151788.7 46 + 290.1141 461535.9 141 + 291.1224 2610586 799 + 292.1298 1119356.6 342 + 294.1469 187872 57 + 303.1234 154904.3 47 + 304.1296 255511.5 78 + 306.1459 732446.1 224 + 319.141 493108.6 151 + 321.1572 2698389.5 826 + 322.1593 160654.4 49 + 333.1574 203028.9 62 + 347.1735 457510 140 + 376.199 268434.2 82 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017106.txt b/Eawag/MSBNK-Eawag-EQ10017106.txt new file mode 100644 index 00000000000..6fe63b3ff05 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017106.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Eawag-EQ10017106 +RECORD_TITLE: BI-6953; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100171 +CH$NAME: BI-6953 +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,N,3-trimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H31N9 +CH$EXACT_MASS: 481.270241992 +CH$SMILES: CN(C)C1=NC(=CN2C(C)=NN=C12)C1=NC2=CC=C(C=C2N1CC1=CC=CC=C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C27H31N9/c1-19-30-31-27-26(32(2)3)29-23(18-35(19)27)25-28-22-11-10-21(34-14-12-33(4)13-15-34)16-24(22)36(25)17-20-8-6-5-7-9-20/h5-11,16,18H,12-15,17H2,1-4H3 +CH$LINK: PUBCHEM CID:172874625 +CH$LINK: INCHIKEY GZOVRZGXVKSWGW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-513 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.762 min +MS$FOCUSED_ION: BASE_PEAK 241.6422 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.2775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00dl-7690000000-92b0a5b7202937d13e62 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.88 + 58.0651 C3H8N+ 1 58.0651 -0.26 + 65.0388 C5H5+ 1 65.0386 2.78 + 67.0292 C3H3N2+ 1 67.0291 2.57 + 70.0651 C4H8N+ 1 70.0651 0.08 + 71.073 C4H9N+ 1 71.073 1.21 + 72.0808 C4H10N+ 1 72.0808 0.4 + 83.0603 C4H7N2+ 1 83.0604 -1.25 + 91.0542 C7H7+ 1 91.0542 0 + 108.0556 C5H6N3+ 1 108.0556 0.05 + 118.0528 C7H6N2+ 1 118.0525 1.81 + 131.0605 C8H7N2+ 1 131.0604 1.24 + 142.0519 C9H6N2+ 1 142.0525 -4.24 + 143.048 C8H5N3+ 1 143.0478 1.37 + 143.0604 C9H7N2+ 1 143.0604 0.28 + 144.0555 C8H6N3+ 1 144.0556 -0.96 + 155.0607 C10H7N2+ 1 155.0604 2.1 + 156.0552 C9H6N3+ 1 156.0556 -2.58 + 157.0633 C9H7N3+ 1 157.0634 -0.89 + 158.0711 C9H8N3+ 1 158.0713 -1.36 + 168.056 C10H6N3+ 1 168.0556 2.04 + 169.0634 C10H7N3+ 1 169.0634 -0.3 + 170.0715 C10H8N3+ 1 170.0713 1.06 + 171.0664 C9H7N4+ 1 171.0665 -0.52 + 181.0635 C11H7N3+ 1 181.0634 0.38 + 182.0583 C10H6N4+ 1 182.0587 -1.94 + 185.0823 C10H9N4+ 1 185.0822 0.69 + 195.0666 C11H7N4+ 1 195.0665 0.18 + 212.0932 C11H10N5+ 1 212.0931 0.46 + 222.0771 C12H8N5+ 1 222.0774 -1.45 + 223.0849 C12H9N5+ 1 223.0852 -1.77 + 237.0876 C12H9N6+ 1 237.0883 -3.03 + 249.0883 C13H9N6+ 1 249.0883 -0.16 + 250.0968 C13H10N6+ 1 250.0961 2.66 + 251.1035 C13H11N6+ 1 251.104 -1.77 + 253.1195 C13H13N6+ 1 253.1196 -0.53 + 261.0886 C14H9N6+ 1 261.0883 1.1 + 263.1045 C14H11N6+ 1 263.104 2.15 + 276.1002 C14H10N7+ 1 276.0992 3.7 + 278.1147 C14H12N7+ 1 278.1149 -0.48 + 290.1147 C15H12N7+ 1 290.1149 -0.43 + 291.1227 C15H13N7+ 1 291.1227 0.16 + 292.13 C15H14N7+ 1 292.1305 -1.86 + 319.1419 C16H15N8+ 1 319.1414 1.6 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 56.0494 441303.1 142 + 58.0651 672283.2 217 + 65.0388 216379.1 69 + 67.0292 86565.3 27 + 70.0651 1824607.5 590 + 71.073 228875 74 + 72.0808 231989.7 75 + 83.0603 88124.1 28 + 91.0542 3088608.5 999 + 108.0556 113560.4 36 + 118.0528 60553 19 + 131.0605 231150.4 74 + 142.0519 292963.4 94 + 143.048 62208.1 20 + 143.0604 211087.5 68 + 144.0555 288329 93 + 155.0607 225274.5 72 + 156.0552 116952.3 37 + 157.0633 127706.7 41 + 158.0711 200898.2 64 + 168.056 207195.6 67 + 169.0634 613652.1 198 + 170.0715 508398.1 164 + 171.0664 1158485.1 374 + 181.0635 209083.6 67 + 182.0583 302140.1 97 + 185.0823 491396.5 158 + 195.0666 501212.1 162 + 212.0932 106755.6 34 + 222.0771 888362.1 287 + 223.0849 752843.1 243 + 237.0876 514838 166 + 249.0883 1280789.2 414 + 250.0968 748256.2 242 + 251.1035 416983.6 134 + 253.1195 98589.4 31 + 261.0886 226002.3 73 + 263.1045 1452619.4 469 + 276.1002 188706.5 61 + 278.1147 845253.9 273 + 290.1147 311836.9 100 + 291.1227 601123.6 194 + 292.13 403320.2 130 + 319.1419 159740.2 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017107.txt b/Eawag/MSBNK-Eawag-EQ10017107.txt new file mode 100644 index 00000000000..3d454c67a07 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017107.txt @@ -0,0 +1,140 @@ +ACCESSION: MSBNK-Eawag-EQ10017107 +RECORD_TITLE: BI-6953; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100171 +CH$NAME: BI-6953 +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,N,3-trimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H31N9 +CH$EXACT_MASS: 481.270241992 +CH$SMILES: CN(C)C1=NC(=CN2C(C)=NN=C12)C1=NC2=CC=C(C=C2N1CC1=CC=CC=C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C27H31N9/c1-19-30-31-27-26(32(2)3)29-23(18-35(19)27)25-28-22-11-10-21(34-14-12-33(4)13-15-34)16-24(22)36(25)17-20-8-6-5-7-9-20/h5-11,16,18H,12-15,17H2,1-4H3 +CH$LINK: PUBCHEM CID:172874625 +CH$LINK: INCHIKEY GZOVRZGXVKSWGW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-513 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.762 min +MS$FOCUSED_ION: BASE_PEAK 241.6422 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.2775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-0006-4910000000-3550b6ec6d2758538a64 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.08 + 58.065 C3H8N+ 1 58.0651 -1.31 + 63.0227 C5H3+ 1 63.0229 -3.14 + 65.0386 C5H5+ 1 65.0386 0.44 + 67.029 C3H3N2+ 1 67.0291 -1.19 + 70.0651 C4H8N+ 1 70.0651 -0.03 + 72.0806 C4H10N+ 1 72.0808 -2.66 + 77.0386 C6H5+ 1 77.0386 0.39 + 83.0604 C4H7N2+ 1 83.0604 -0.06 + 90.034 C6H4N+ 1 90.0338 2.46 + 91.0542 C7H7+ 1 91.0542 -0.16 + 92.0498 C6H6N+ 1 92.0495 3.21 + 94.0399 C4H4N3+ 1 94.04 -1.14 + 103.0414 C7H5N+ 1 103.0417 -2.81 + 104.0498 C7H6N+ 1 104.0495 2.73 + 105.0445 C6H5N2+ 1 105.0447 -1.98 + 108.0557 C5H6N3+ 1 108.0556 0.83 + 114.0337 C8H4N+ 1 114.0338 -0.88 + 115.0417 C8H5N+ 1 115.0417 0.07 + 116.0493 C8H6N+ 1 116.0495 -1.1 + 117.0447 C7H5N2+ 1 117.0447 0.05 + 118.0525 C7H6N2+ 1 118.0525 -0.38 + 129.0446 C8H5N2+ 1 129.0447 -0.89 + 130.0526 C8H6N2+ 1 130.0525 0.06 + 131.0605 C8H7N2+ 1 131.0604 1.24 + 141.0446 C9H5N2+ 1 141.0447 -0.71 + 142.0525 C9H6N2+ 1 142.0525 -0.05 + 143.0478 C8H5N3+ 1 143.0478 -0.34 + 143.0607 C9H7N2+ 1 143.0604 2.2 + 144.0557 C8H6N3+ 1 144.0556 0.31 + 154.0402 C9H4N3+ 1 154.04 1.32 + 155.0474 C9H5N3+ 1 155.0478 -2.71 + 156.0549 C9H6N3+ 1 156.0556 -4.34 + 157.0635 C9H7N3+ 1 157.0634 0.08 + 158.0709 C9H8N3+ 1 158.0713 -2.32 + 167.0476 C10H5N3+ 1 167.0478 -1.25 + 168.0554 C10H6N3+ 1 168.0556 -1.23 + 169.0505 C9H5N4+ 1 169.0509 -2.09 + 170.0719 C10H8N3+ 1 170.0713 3.93 + 171.0663 C9H7N4+ 1 171.0665 -1.23 + 183.0661 C10H7N4+ 1 183.0665 -2.25 + 185.0821 C10H9N4+ 1 185.0822 -0.13 + 195.0659 C11H7N4+ 1 195.0665 -3.03 + 197.083 C11H9N4+ 1 197.0822 4.38 + 222.0772 C12H8N5+ 1 222.0774 -1.1 + 237.089 C12H9N6+ 1 237.0883 2.96 + 249.0888 C13H9N6+ 1 249.0883 1.8 + 250.0955 C13H10N6+ 1 250.0961 -2.71 + 251.1036 C13H11N6+ 1 251.104 -1.53 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 56.0494 331077.1 120 + 58.065 437615.9 158 + 63.0227 95229.7 34 + 65.0386 910758.3 330 + 67.029 513315.1 186 + 70.0651 512195.6 185 + 72.0806 55845.1 20 + 77.0386 52428.4 19 + 83.0604 118602.1 43 + 90.034 175877.5 63 + 91.0542 2754061.8 999 + 92.0498 258643.9 93 + 94.0399 80975.5 29 + 103.0414 384219.5 139 + 104.0498 437342.2 158 + 105.0445 89370.7 32 + 108.0557 148786.1 53 + 114.0337 167623.1 60 + 115.0417 149909.1 54 + 116.0493 116904.5 42 + 117.0447 143938.2 52 + 118.0525 378490.1 137 + 129.0446 384334 139 + 130.0526 328408.9 119 + 131.0605 499656.9 181 + 141.0446 336459 122 + 142.0525 627988 227 + 143.0478 653431.3 237 + 143.0607 196392.8 71 + 144.0557 1004541.8 364 + 154.0402 196482.4 71 + 155.0474 228453.8 82 + 156.0549 636408.9 230 + 157.0635 431166.7 156 + 158.0709 273528.2 99 + 167.0476 140564.6 50 + 168.0554 909169.2 329 + 169.0505 294367.7 106 + 170.0719 343405.9 124 + 171.0663 1065256.8 386 + 183.0661 714462.2 259 + 185.0821 240011.3 87 + 195.0659 774597.6 280 + 197.083 166082.9 60 + 222.0772 710994.1 257 + 237.089 216357.5 78 + 249.0888 477579.6 173 + 250.0955 256594.1 93 + 251.1036 98615.1 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017108.txt b/Eawag/MSBNK-Eawag-EQ10017108.txt new file mode 100644 index 00000000000..815d37889ad --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017108.txt @@ -0,0 +1,148 @@ +ACCESSION: MSBNK-Eawag-EQ10017108 +RECORD_TITLE: BI-6953; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100171 +CH$NAME: BI-6953 +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,N,3-trimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H31N9 +CH$EXACT_MASS: 481.270241992 +CH$SMILES: CN(C)C1=NC(=CN2C(C)=NN=C12)C1=NC2=CC=C(C=C2N1CC1=CC=CC=C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C27H31N9/c1-19-30-31-27-26(32(2)3)29-23(18-35(19)27)25-28-22-11-10-21(34-14-12-33(4)13-15-34)16-24(22)36(25)17-20-8-6-5-7-9-20/h5-11,16,18H,12-15,17H2,1-4H3 +CH$LINK: PUBCHEM CID:172874625 +CH$LINK: INCHIKEY GZOVRZGXVKSWGW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-513 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.762 min +MS$FOCUSED_ION: BASE_PEAK 241.6422 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.2775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-00kf-5900000000-cf84b985be77b50181a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0181 C3H2N+ 1 52.0182 -1.07 + 56.0496 C3H6N+ 1 56.0495 2.59 + 58.0651 C3H8N+ 1 58.0651 -1.24 + 63.023 C5H3+ 1 63.0229 0.44 + 65.0385 C5H5+ 1 65.0386 -0.62 + 67.0291 C3H3N2+ 1 67.0291 0.18 + 70.0651 C4H8N+ 1 70.0651 -0.57 + 75.023 C6H3+ 1 75.0229 0.9 + 76.0309 C6H4+ 1 76.0308 2.14 + 77.0385 C6H5+ 1 77.0386 -1.3 + 78.0339 C5H4N+ 1 78.0338 0.76 + 79.0291 C4H3N2+ 1 79.0291 0.25 + 79.0417 C5H5N+ 1 79.0417 0.12 + 89.0387 C7H5+ 1 89.0386 1.21 + 90.0338 C6H4N+ 1 90.0338 0 + 91.0542 C7H7+ 1 91.0542 -0.5 + 92.0495 C6H6N+ 1 92.0495 0.64 + 102.0338 C7H4N+ 1 102.0338 -0.69 + 103.0417 C7H5N+ 1 103.0417 0.07 + 104.0495 C7H6N+ 1 104.0495 0.16 + 105.0449 C6H5N2+ 1 105.0447 1.29 + 114.0338 C8H4N+ 1 114.0338 0.19 + 115.0415 C8H5N+ 1 115.0417 -0.99 + 116.0371 C7H4N2+ 1 116.0369 1.42 + 116.0498 C8H6N+ 1 116.0495 2.45 + 117.0446 C7H5N2+ 1 117.0447 -0.99 + 118.0526 C7H6N2+ 1 118.0525 0.39 + 127.0289 C8H3N2+ 1 127.0291 -1.23 + 128.0368 C8H4N2+ 1 128.0369 -0.43 + 129.0447 C8H5N2+ 1 129.0447 -0.06 + 130.0401 C7H4N3+ 1 130.04 1.26 + 130.0526 C8H6N2+ 1 130.0525 0.18 + 131.0601 C8H7N2+ 1 131.0604 -2.02 + 141.0446 C9H5N2+ 1 141.0447 -0.61 + 142.0398 C8H4N3+ 1 142.04 -1 + 142.0527 C9H6N2+ 1 142.0525 1.02 + 143.0478 C8H5N3+ 1 143.0478 -0.23 + 143.0605 C9H7N2+ 1 143.0604 0.6 + 144.0556 C8H6N3+ 1 144.0556 -0.11 + 154.0401 C9H4N3+ 1 154.04 0.93 + 155.0476 C9H5N3+ 1 155.0478 -1.43 + 155.0611 C10H7N2+ 1 155.0604 4.36 + 156.0554 C9H6N3+ 1 156.0556 -1.4 + 157.0634 C9H7N3+ 1 157.0634 -0.41 + 158.0718 C9H8N3+ 1 158.0713 3.18 + 167.0479 C10H5N3+ 1 167.0478 0.48 + 168.0556 C10H6N3+ 1 168.0556 0.13 + 170.071 C10H8N3+ 1 170.0713 -1.54 + 171.0662 C9H7N4+ 1 171.0665 -1.77 + 180.056 C11H6N3+ 1 180.0556 2.07 + 183.0666 C10H7N4+ 1 183.0665 0.51 + 195.0662 C11H7N4+ 1 195.0665 -1.78 + 222.0779 C12H8N5+ 1 222.0774 2.13 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 52.0181 96749.2 48 + 56.0496 256023.9 128 + 58.0651 322425.3 162 + 63.023 473670.5 238 + 65.0385 1986814.4 999 + 67.0291 693655.5 348 + 70.0651 157325 79 + 75.023 97998.3 49 + 76.0309 207183.9 104 + 77.0385 237563.2 119 + 78.0339 148700.8 74 + 79.0291 97661.7 49 + 79.0417 99078.7 49 + 89.0387 195674.5 98 + 90.0338 559143.6 281 + 91.0542 1709389.9 859 + 92.0495 371756.8 186 + 102.0338 219591.1 110 + 103.0417 901232.6 453 + 104.0495 655063.2 329 + 105.0449 137745 69 + 114.0338 765131 384 + 115.0415 304799.4 153 + 116.0371 167881.1 84 + 116.0498 214053.2 107 + 117.0446 232447.2 116 + 118.0526 522565.3 262 + 127.0289 73552.7 36 + 128.0368 157224.2 79 + 129.0447 768587.8 386 + 130.0401 208290.4 104 + 130.0526 209031.8 105 + 131.0601 376391.3 189 + 141.0446 465701.9 234 + 142.0398 143270.9 72 + 142.0527 497700 250 + 143.0478 1113797 560 + 143.0605 232709.3 117 + 144.0556 1044896.4 525 + 154.0401 254615.3 128 + 155.0476 195496.2 98 + 155.0611 156307.2 78 + 156.0554 607416.1 305 + 157.0634 311189.7 156 + 158.0718 130390 65 + 167.0479 161327.5 81 + 168.0556 506409 254 + 170.071 169643.9 85 + 171.0662 295007.3 148 + 180.056 131241.7 65 + 183.0666 304140.3 152 + 195.0662 367244.4 184 + 222.0779 130587.9 65 +// diff --git a/Eawag/MSBNK-Eawag-EQ10017109.txt b/Eawag/MSBNK-Eawag-EQ10017109.txt new file mode 100644 index 00000000000..2504021473f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ10017109.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Eawag-EQ10017109 +RECORD_TITLE: BI-6953; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2026.10.01 +AUTHORS: Giulia Martella[dtc], Lena Aisch[dtc,com], Birgit Beck[dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2025 +PUBLICATION: tutorial +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 100171 +CH$NAME: BI-6953 +CH$NAME: 6-[1-benzyl-6-(4-methylpiperazin-1-yl)benzimidazol-2-yl]-N,N,3-trimethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H31N9 +CH$EXACT_MASS: 481.270241992 +CH$SMILES: CN(C)C1=NC(=CN2C(C)=NN=C12)C1=NC2=CC=C(C=C2N1CC1=CC=CC=C1)N1CCN(C)CC1 +CH$IUPAC: InChI=1S/C27H31N9/c1-19-30-31-27-26(32(2)3)29-23(18-35(19)27)25-28-22-11-10-21(34-14-12-33(4)13-15-34)16-24(22)36(25)17-20-8-6-5-7-9-20/h5-11,16,18H,12-15,17H2,1-4H3 +CH$LINK: PUBCHEM CID:172874625 +CH$LINK: INCHIKEY GZOVRZGXVKSWGW-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-513 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.762 min +MS$FOCUSED_ION: BASE_PEAK 241.6422 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.2775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.20.0 +PK$SPLASH: splash10-02tc-9700000000-07d10d1971ebe8750b31 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0182 C3H2N+ 1 52.0182 0.17 + 56.0494 C3H6N+ 1 56.0495 -1.08 + 58.0652 C3H8N+ 1 58.0651 1.65 + 63.0229 C5H3+ 1 63.0229 -0.35 + 64.0308 C5H4+ 1 64.0308 0.02 + 65.0386 C5H5+ 1 65.0386 -0.03 + 66.0216 C3H2N2+ 1 66.0212 4.62 + 67.0291 C3H3N2+ 1 67.0291 -0.28 + 75.0229 C6H3+ 1 75.0229 -0.63 + 76.0308 C6H4+ 1 76.0308 1.24 + 77.0385 C6H5+ 1 77.0386 -1.6 + 78.0338 C5H4N+ 1 78.0338 0.27 + 79.0416 C5H5N+ 1 79.0417 -0.85 + 89.0387 C7H5+ 1 89.0386 1.47 + 90.0338 C6H4N+ 1 90.0338 -0.51 + 91.0541 C7H7+ 1 91.0542 -1.76 + 92.0494 C6H6N+ 1 92.0495 -1.1 + 102.0338 C7H4N+ 1 102.0338 -0.47 + 103.0417 C7H5N+ 1 103.0417 0.52 + 104.0496 C7H6N+ 1 104.0495 1.63 + 105.0447 C6H5N2+ 1 105.0447 -0.31 + 114.0338 C8H4N+ 1 114.0338 -0.01 + 115.0294 C7H3N2+ 1 115.0291 2.88 + 115.0416 C8H5N+ 1 115.0417 -0.72 + 116.0371 C7H4N2+ 1 116.0369 1.82 + 116.0495 C8H6N+ 1 116.0495 0.02 + 117.0451 C7H5N2+ 1 117.0447 2.79 + 118.0524 C7H6N2+ 1 118.0525 -1.29 + 128.037 C8H4N2+ 1 128.0369 1 + 129.0447 C8H5N2+ 1 129.0447 -0.54 + 130.0399 C7H4N3+ 1 130.04 -0.85 + 131.0605 C8H7N2+ 1 131.0604 0.77 + 141.0451 C9H5N2+ 1 141.0447 2.86 + 142.0397 C8H4N3+ 1 142.04 -1.75 + 142.0526 C9H6N2+ 1 142.0525 0.59 + 143.048 C8H5N3+ 1 143.0478 1.69 + 143.0608 C9H7N2+ 1 143.0604 2.63 + 144.0559 C8H6N3+ 1 144.0556 1.59 + 154.0399 C9H4N3+ 1 154.04 -0.46 + 155.0474 C9H5N3+ 1 155.0478 -2.31 + 156.0553 C9H6N3+ 1 156.0556 -1.8 + 157.0634 C9H7N3+ 1 157.0634 -0.12 + 168.0558 C10H6N3+ 1 168.0556 0.77 + 169.0504 C9H5N4+ 1 169.0509 -3.08 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 52.0182 217809.5 104 + 56.0494 191324 91 + 58.0652 113887.8 54 + 63.0229 1559842.5 748 + 64.0308 227180.9 108 + 65.0386 2082721.5 999 + 66.0216 59547.8 28 + 67.0291 562024.8 269 + 75.0229 338620.7 162 + 76.0308 423462.5 203 + 77.0385 344354 165 + 78.0338 211702.4 101 + 79.0416 124035.9 59 + 89.0387 385265.1 184 + 90.0338 923662.3 443 + 91.0541 647961.1 310 + 92.0494 270864.4 129 + 102.0338 233230.5 111 + 103.0417 606160.8 290 + 104.0496 565002.9 271 + 105.0447 217965.3 104 + 114.0338 728438.1 349 + 115.0294 101042.8 48 + 115.0416 306796.1 147 + 116.0371 268828.6 128 + 116.0495 189127.5 90 + 117.0451 110527.3 53 + 118.0524 259800.6 124 + 128.037 105706.7 50 + 129.0447 511155.9 245 + 130.0399 312167.5 149 + 131.0605 162532.2 77 + 141.0451 182280.4 87 + 142.0397 101155.9 48 + 142.0526 219661.9 105 + 143.048 664110.8 318 + 143.0608 77132.7 36 + 144.0559 418069 200 + 154.0399 141671 67 + 155.0474 90177 43 + 156.0553 396039.8 189 + 157.0634 70755.1 33 + 168.0558 194982.2 93 + 169.0504 93123.6 44 +//