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1288f31
upload test spectras
lionel42 79042d0
fix accession top
lionel42 4638246
fix date format
lionel42 061e68e
adding us in contributers
lionel42 85f1b70
fix formatting issues
lionel42 8823376
fix format
lionel42 a23eaa4
adding identification outputs
lionel42 831e78a
update all specs
lionel42 9531e9e
fix various spectra
lionel42 89f3c3f
fix COS with larger uncertainty for annotations
lionel42 d0a8ac0
fixed name from database
lionel42 4bcae78
adding missing specs
lionel42 4fb5fe9
adding also unidentifed masses in annotations
lionel42 6ec740c
adding kr
lionel42 00384d3
remove mrs
lionel42 7b92bbc
fix HCFC 132 isomers
lionel42 4a1d93b
renamed
lionel42 cdace22
updated MC-2021A
lionel42 97c938a
adding carba sample
lionel42 be4c734
fix desflurane duplicated
lionel42 f3bcdc2
adding a new batch
lionel42 cd38c19
renamed compounds
lionel42 52cf112
adding new MC2021-B
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adding missing
lionel42 72a4ea9
fixed spectra with correct calib and others
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fix from new extraction
lionel42 70e69ed
update better spec
lionel42 d6efbf3
improved spectra
lionel42 01b76e5
better spectra
lionel42 e56559f
fix spec
lionel42 1c0e9e4
improved spec and annotations
lionel42 b3e6054
adding double ionization
lionel42 1c3327f
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lionel42 883b6e0
cleaned noise
lionel42 7c59476
fix missing peak
lionel42 0c3dc80
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lionel42 ba76b8b
fix wrong name
lionel42 ef1ae81
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lionel42 61b820d
fix off high masses
lionel42 2e5d674
missing id of major
lionel42 b5d8429
fix missing ids
lionel42 54a515d
missing annnotation
lionel42 a737507
fixed high masses not found
lionel42 e7cb878
removed bad high masses and increased annotations
lionel42 e7f036a
fix high annotations
lionel42 89f7f5c
fixed missing decane annotations
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118 changes: 118 additions & 0 deletions
118
Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_2_TRICHLOROETHANE.txt
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,118 @@ | ||
| ACCESSION: MSBNK-Empa_Air_Pollution-EAP__1_1_2_TRICHLOROETHANE | ||
| RECORD_TITLE: 1,1,2-trichloroethane; GC-EI-TOF; MS; EI 70 eV | ||
| DATE: 2026.07.02 | ||
| AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Reimann Stefan | ||
| LICENSE: CC BY | ||
| COPYRIGHT: Empa - Air Pollution / Environmental Technology | ||
| PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples | ||
| CH$NAME: 1,1,2-trichloroethane | ||
| CH$COMPOUND_CLASS: VSLS - Cl | ||
| CH$FORMULA: C2H3Cl3 | ||
| CH$EXACT_MASS: 131.93003 | ||
| CH$SMILES: C(C(Cl)Cl)Cl | ||
| CH$IUPAC: InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 | ||
| CH$LINK: CAS 79-00-5 | ||
| CH$LINK: PUBCHEM CID:6574 | ||
| SP$LINK: MC-2021A 240327.1333.tank.5 | ||
| AC$INSTRUMENT: 7890B GC, Agilent; EI TOF, ToFWerk. | ||
| AC$INSTRUMENT_TYPE: GC-EI-TOF | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS | ||
| AC$MASS_SPECTROMETRY: ION_MODE POSITIVE | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 19-300 | ||
| AC$MASS_SPECTROMETRY: IONIZATION EI | ||
| AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 3000 | ||
| AC$MASS_SPECTROMETRY: SCANNING_SETTING 6 scan/sec | ||
| AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 230 C | ||
| AC$CHROMATOGRAPHY: CARRIER_GAS Helium | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME Gaspro bonded silica PLOT column 113-4362 id=320 um L=60 m (Agilent J&W) | ||
| AC$CHROMATOGRAPHY: PRE_COLUMN_NAME Gaspro bonded silica PLOT column 113-4362 id=320 um L=5 m (Agilent J&W) | ||
| AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 200 C | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 30 mL/min | ||
| AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 40 C | ||
| AC$CHROMATOGRAPHY: INLET_TYPE direct inlet | ||
| AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 200 C | ||
| AC$CHROMATOGRAPHY: KOVATS_RTI 818 | ||
| PK$SPLASH: splash10-000t-9000000000-77b4cd9ea5c8c989f815 | ||
| PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction | ||
| 23.99973 1 23.99945 -11.61 C2+ 1.00 | ||
| 25.00762 1 25.00728 -13.74 HC2+ 1.00 | ||
| 26.01556 1 26.01510 -17.62 H2C2+ 0.98 | ||
| 27.02334 1 27.02293 -15.30 H3C2+ 0.98 | ||
| 34.96809 1 34.96830 6.12 Cl+ 0.98 | ||
| 35.97621 1 35.97613 -2.25 HCl+ 1.00 | ||
| 36.96537 1 36.96535 -0.43 [37Cl]+ 1.00 | ||
| 37.97327 1 37.97318 -2.40 H[37Cl]+ 1.00 | ||
| 46.96829 1 46.96830 0.30 CCl+ 0.76 | ||
| 47.97596 1 47.97613 3.53 HCCl+ 0.93 | ||
| 48.98325 1 48.98395 14.38 H2CCl+ 0.98 | ||
| 49.97393 1 49.97318 -15.03 HC[37Cl]+ 1.00 | ||
| 50.98109 1 50.98100 -1.69 H2C[37Cl]+ 1.00 | ||
| 58.96833 1 58.96830 -0.44 C2Cl+ 0.76 | ||
| 59.97601 1 59.97613 1.99 HC2Cl+ 0.75 | ||
| 60.98394 1 60.98395 0.23 H2C2Cl+ 1.00 | ||
| 61.98748 1 61.98731 -2.76 H2C[13C]Cl+ 0.15 | ||
| 62.98099 1 62.98100 0.22 H2C2[37Cl]+ 1.00 | ||
| 69.93541 1 69.93716 24.98 Cl2+ 1.00 | ||
| 71.93256 1 71.93421 22.89 Cl[37Cl]+ 0.99 | ||
| 81.93677 1 81.93716 4.72 CCl2+ 0.61 | ||
| 82.94503 1 82.94498 -0.58 HCCl2+ 1.00 | ||
| 83.94278 1 83.94834 66.20 H[13C]Cl2+ 0.67 | ||
| 84.94210 1 84.94203 -0.80 HCCl[37Cl]+ 0.97 | ||
| 85.94342 1 85.94539 22.88 H[13C]Cl[37Cl]+ 1.00 | ||
| 86.93903 1 86.93908 0.59 HC[37Cl]2+ 0.99 | ||
| 93.93680 1 93.93716 3.80 C2Cl2+ 0.61 | ||
| 94.94483 1 94.94498 1.60 HC2Cl2+ 0.57 | ||
| 95.95248 1 95.95281 3.41 H2C2Cl2+ 1.00 | ||
| 96.96057 1 96.96063 0.64 H3C2Cl2+ 0.97 | ||
| 97.95056 1 97.94986 -7.18 H2C2Cl[37Cl]+ 0.94 | ||
| 98.95782 1 98.95768 -1.40 H3C2Cl[37Cl]+ 0.98 | ||
| 99.95007 1 99.94691 -31.65 H2C2[37Cl]2+ 0.80 | ||
| 100.95498 1 100.95473 -2.46 H3C2[37Cl]2+ 1.00 | ||
| 131.92975 1 131.92948 -2.01 H3C2Cl3+ 0.97 | ||
| 132.92833 1 132.93284 33.92 H3C[13C]Cl3+ 0.63 | ||
| 133.92693 1 133.92653 -2.95 H3C2Cl2[37Cl]+ 1.00 | ||
| 135.92353 1 135.92358 0.40 H3C2Cl[37Cl]2+ 1.00 | ||
| 137.92236 1 137.92063 -12.51 H3C2[37Cl]3+ 1.00 | ||
| PK$NUM_PEAK: 39 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 23.99973 681.47 8 | ||
| 25.00762 4320.50 54 | ||
| 26.01556 17993.90 225 | ||
| 27.02334 12779.68 159 | ||
| 34.96809 11212.15 140 | ||
| 35.97621 3848.29 48 | ||
| 36.96537 3317.65 41 | ||
| 37.97327 1210.85 15 | ||
| 46.96829 5060.42 63 | ||
| 47.97596 4699.79 58 | ||
| 48.98325 8754.49 109 | ||
| 49.97393 1066.74 13 | ||
| 50.98109 2610.33 32 | ||
| 58.96833 1257.35 15 | ||
| 59.97601 11551.99 144 | ||
| 60.98394 56147.50 702 | ||
| 61.98748 9415.74 117 | ||
| 62.98099 18527.36 231 | ||
| 69.93541 644.52 8 | ||
| 71.93256 417.32 5 | ||
| 81.93677 791.98 9 | ||
| 82.94503 68479.21 856 | ||
| 83.94278 1165.95 14 | ||
| 84.94210 46042.96 576 | ||
| 85.94342 389.64 4 | ||
| 86.93903 7246.73 90 | ||
| 93.93680 579.16 7 | ||
| 94.94483 4335.46 54 | ||
| 95.95248 27503.86 344 | ||
| 96.96057 79829.91 999 | ||
| 97.95056 19254.20 240 | ||
| 98.95782 50301.21 629 | ||
| 99.95007 3630.37 45 | ||
| 100.95498 7438.85 93 | ||
| 131.92975 9190.39 115 | ||
| 132.92833 317.51 3 | ||
| 133.92693 8485.48 106 | ||
| 135.92353 2667.14 33 | ||
| 137.92236 147.96 1 | ||
| // |
114 changes: 114 additions & 0 deletions
114
Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLOROETHENE.txt
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,114 @@ | ||
| ACCESSION: MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLOROETHENE | ||
| RECORD_TITLE: 1,1-Dichloroethene; GC-EI-TOF; MS; EI 70 eV | ||
| DATE: 2026.10.08 | ||
| AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan | ||
| LICENSE: CC BY | ||
| COPYRIGHT: Empa - Air Pollution / Environmental Technology | ||
| PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples | ||
| CH$NAME: 1,1-Dichloroethene | ||
| CH$NAME: 1,1-DCE | ||
| CH$NAME: 1,1-dichloroethene | ||
| CH$COMPOUND_CLASS: VSLS - Cl | ||
| CH$FORMULA: C2H2Cl2 | ||
| CH$EXACT_MASS: 95.95336 | ||
| CH$SMILES: C=C(Cl)Cl | ||
| CH$IUPAC: InChI=1S/C2H2Cl2/c1-2(3)4/h1H2 | ||
| CH$LINK: CAS 75-35-4 | ||
| CH$LINK: PUBCHEM CID:6366 | ||
| SP$LINK: MC-2021A 240327.1333.tank.5 | ||
| AC$INSTRUMENT: 7890B GC, Agilent; EI TOF, ToFWerk. | ||
| AC$INSTRUMENT_TYPE: GC-EI-TOF | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS | ||
| AC$MASS_SPECTROMETRY: ION_MODE POSITIVE | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 19-300 | ||
| AC$MASS_SPECTROMETRY: IONIZATION EI | ||
| AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 3000 | ||
| AC$MASS_SPECTROMETRY: SCANNING_SETTING 6 scan/sec | ||
| AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 230 C | ||
| AC$CHROMATOGRAPHY: CARRIER_GAS Helium | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME Gaspro bonded silica PLOT column 113-4362 id=320 um L=60 m (Agilent J&W) | ||
| AC$CHROMATOGRAPHY: PRE_COLUMN_NAME Gaspro bonded silica PLOT column 113-4362 id=320 um L=5 m (Agilent J&W) | ||
| AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 200 C | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 30 mL/min | ||
| AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 40 C | ||
| AC$CHROMATOGRAPHY: INLET_TYPE direct inlet | ||
| AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 200 C | ||
| AC$CHROMATOGRAPHY: KOVATS_RTI 507 | ||
| PK$SPLASH: splash10-03dj-9000000000-0da44f45dfcb810dbc16 | ||
| PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction | ||
| 23.99952 1 23.99945 -2.86 C2+ 0.98 | ||
| 25.00742 1 25.00728 -5.74 HC2+ 0.98 | ||
| 26.01544 1 26.01510 -13.01 H2C2+ 1.00 | ||
| 27.02003 1 27.01846 -58.24 H2C[13C]+ 0.90 | ||
| 30.49889 1 0.00000 0.00 - 1.00 | ||
| 30.98895 1 0.00000 0.00 - 1.00 | ||
| 34.96808 1 34.96830 6.41 Cl+ 1.00 | ||
| 35.97618 1 35.97613 -1.41 HCl+ 1.00 | ||
| 36.96510 1 36.96535 6.87 [37Cl]+ 0.95 | ||
| 37.97320 1 37.97318 -0.55 H[37Cl]+ 0.95 | ||
| 46.96819 1 46.96830 2.43 CCl+ 0.75 | ||
| 47.97492 1 47.97613 25.20 HCCl+ 0.97 | ||
| 48.96753 1 0.00000 0.00 - 1.00 | ||
| 49.97252 1 49.97318 13.19 HC[37Cl]+ 1.00 | ||
| 50.97988 1 0.00000 0.00 - 1.00 | ||
| 58.96808 1 58.96830 3.80 C2Cl+ 0.74 | ||
| 59.97596 1 59.97613 2.82 HC2Cl+ 0.74 | ||
| 60.98408 1 60.98395 -2.06 H2C2Cl+ 0.99 | ||
| 61.97581 1 0.00000 0.00 - 1.00 | ||
| 62.98114 1 62.98100 -2.16 H2C2[37Cl]+ 0.97 | ||
| 63.98238 1 63.98436 30.93 H2C[13C][37Cl]+ 0.94 | ||
| 69.93609 1 69.93716 15.25 Cl2+ 0.96 | ||
| 71.93344 1 71.93421 10.66 Cl[37Cl]+ 0.91 | ||
| 81.06997 1 0.00000 0.00 - 1.00 | ||
| 81.93639 1 81.93716 9.36 CCl2+ 0.98 | ||
| 82.94230 1 82.94498 32.33 HCCl2+ 0.61 | ||
| 83.93360 1 83.93421 7.23 CCl[37Cl]+ 0.98 | ||
| 85.93114 1 85.93126 1.36 C[37Cl]2+ 1.00 | ||
| 93.93759 1 93.93716 -4.61 C2Cl2+ 0.57 | ||
| 94.94522 1 94.94498 -2.51 HC2Cl2+ 0.56 | ||
| 95.95340 1 95.95281 -6.18 H2C2Cl2+ 0.98 | ||
| 96.95215 1 0.00000 0.00 - 1.00 | ||
| 97.95042 1 97.94986 -5.75 H2C2Cl[37Cl]+ 0.99 | ||
| 98.95273 1 98.95321 4.87 H2C[13C]Cl[37Cl]+ 1.00 | ||
| 99.94749 1 99.94691 -5.84 H2C2[37Cl]2+ 1.00 | ||
| 100.95093 1 100.95026 -6.62 H2C[13C][37Cl]2+ 1.00 | ||
| PK$NUM_PEAK: 36 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 23.99952 2768.87 16 | ||
| 25.00742 12890.59 76 | ||
| 26.01544 22519.82 134 | ||
| 27.02003 560.59 3 | ||
| 30.49889 39.77 0 | ||
| 30.98895 33.26 0 | ||
| 34.96808 15143.08 90 | ||
| 35.97618 2051.05 12 | ||
| 36.96510 5168.77 30 | ||
| 37.97320 703.83 4 | ||
| 46.96819 9571.52 57 | ||
| 47.97492 2186.55 13 | ||
| 48.96753 3846.88 22 | ||
| 49.97252 639.69 3 | ||
| 50.97988 309.04 1 | ||
| 58.96808 5926.60 35 | ||
| 59.97596 29064.19 173 | ||
| 60.98408 167430.21 999 | ||
| 61.97581 11742.09 70 | ||
| 62.98114 54441.05 324 | ||
| 63.98238 1261.55 7 | ||
| 69.93609 276.04 1 | ||
| 71.93344 186.17 1 | ||
| 81.06997 24.02 0 | ||
| 81.93639 1376.70 8 | ||
| 82.94230 41.76 0 | ||
| 83.93360 882.96 5 | ||
| 85.93114 93.68 0 | ||
| 93.93759 768.10 4 | ||
| 94.94522 1802.44 10 | ||
| 95.95340 100108.42 597 | ||
| 96.95215 3042.37 18 | ||
| 97.95042 63913.87 381 | ||
| 98.95273 1369.55 8 | ||
| 99.94749 9972.97 59 | ||
| 100.95093 139.04 0 | ||
| // |
102 changes: 102 additions & 0 deletions
102
Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_2_DICHLOROETHENEE.txt
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,102 @@ | ||
| ACCESSION: MSBNK-Empa_Air_Pollution-EAP__1_2_DICHLOROETHENEE | ||
| RECORD_TITLE: 1,2-dichloroethene, E; GC-EI-TOF; MS; EI 70 eV | ||
| DATE: 2026.07.02 | ||
| AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Reimann Stefan | ||
| LICENSE: CC BY | ||
| COPYRIGHT: Empa - Air Pollution / Environmental Technology | ||
| PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples | ||
| CH$NAME: 1,2-dichloroethene, E | ||
| CH$NAME: 1,2-dichloroetheneE | ||
| CH$COMPOUND_CLASS: VSLS - Cl | ||
| CH$FORMULA: C2H2Cl2 | ||
| CH$EXACT_MASS: 95.95336 | ||
| CH$SMILES: C(=C/Cl)\Cl | ||
| CH$IUPAC: InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+ | ||
| CH$LINK: CAS 156-60-5 | ||
| CH$LINK: PUBCHEM CID:638186 | ||
| SP$LINK: MC-2021A 240327.1333.tank.5 | ||
| AC$INSTRUMENT: 7890B GC, Agilent; EI TOF, ToFWerk. | ||
| AC$INSTRUMENT_TYPE: GC-EI-TOF | ||
| AC$MASS_SPECTROMETRY: MS_TYPE MS | ||
| AC$MASS_SPECTROMETRY: ION_MODE POSITIVE | ||
| AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 19-300 | ||
| AC$MASS_SPECTROMETRY: IONIZATION EI | ||
| AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV | ||
| AC$MASS_SPECTROMETRY: RESOLUTION 3000 | ||
| AC$MASS_SPECTROMETRY: SCANNING_SETTING 6 scan/sec | ||
| AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 230 C | ||
| AC$CHROMATOGRAPHY: CARRIER_GAS Helium | ||
| AC$CHROMATOGRAPHY: COLUMN_NAME Gaspro bonded silica PLOT column 113-4362 id=320 um L=60 m (Agilent J&W) | ||
| AC$CHROMATOGRAPHY: PRE_COLUMN_NAME Gaspro bonded silica PLOT column 113-4362 id=320 um L=5 m (Agilent J&W) | ||
| AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 200 C | ||
| AC$CHROMATOGRAPHY: FLOW_RATE 30 mL/min | ||
| AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 40 C | ||
| AC$CHROMATOGRAPHY: INLET_TYPE direct inlet | ||
| AC$CHROMATOGRAPHY: TRANSFERLINE_TEMPERATURE 200 C | ||
| AC$CHROMATOGRAPHY: KOVATS_RTI 548 | ||
| PK$SPLASH: splash10-03dj-9000000000-72ae4a8e565dba5e268a | ||
| PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction | ||
| 23.99955 1 23.99945 -4.11 C2+ 0.98 | ||
| 25.00738 1 25.00728 -4.14 HC2+ 0.98 | ||
| 26.01533 1 26.01510 -8.78 H2C2+ 1.00 | ||
| 27.01855 1 27.01846 -3.47 H2C[13C]+ 0.97 | ||
| 34.96782 1 34.96830 13.85 Cl+ 1.00 | ||
| 35.97590 1 35.97613 6.37 HCl+ 0.99 | ||
| 36.96496 1 36.96535 10.66 [37Cl]+ 0.96 | ||
| 37.97306 1 37.97318 3.14 H[37Cl]+ 1.00 | ||
| 46.96806 1 46.96830 5.20 CCl+ 1.00 | ||
| 47.97575 1 47.97613 7.90 HCCl+ 1.00 | ||
| 48.96902 1 48.96535 -74.86 C[37Cl]+ 0.80 | ||
| 49.97268 1 49.97318 9.99 HC[37Cl]+ 1.00 | ||
| 50.97993 1 50.97653 -66.62 H[13C][37Cl]+ 0.09 | ||
| 58.96806 1 58.96830 4.14 C2Cl+ 0.74 | ||
| 59.97612 1 59.97613 0.15 HC2Cl+ 1.00 | ||
| 60.98427 1 60.98395 -5.18 H2C2Cl+ 0.98 | ||
| 61.97503 1 61.97318 -29.87 HC2[37Cl]+ 0.87 | ||
| 62.98134 1 62.98100 -5.33 H2C2[37Cl]+ 0.98 | ||
| 63.98358 1 63.98436 12.17 H2C[13C][37Cl]+ 1.00 | ||
| 69.93777 1 69.93716 -8.77 Cl2+ 0.87 | ||
| 71.93214 1 71.93421 28.73 Cl[37Cl]+ 1.00 | ||
| 81.93660 1 81.93716 6.80 CCl2+ 1.00 | ||
| 93.93730 1 93.93716 -1.52 C2Cl2+ 0.57 | ||
| 94.94540 1 94.94498 -4.40 HC2Cl2+ 1.00 | ||
| 95.95347 1 95.95281 -6.91 H2C2Cl2+ 1.00 | ||
| 96.94900 1 96.94203 -71.88 HC2Cl[37Cl]+ 0.70 | ||
| 96.94900 2 96.95616 73.87 H2C[13C]Cl2+ 0.52 | ||
| 97.95065 1 97.94986 -8.10 H2C2Cl[37Cl]+ 1.00 | ||
| 98.95114 1 98.95321 20.94 H2C[13C]Cl[37Cl]+ 0.86 | ||
| 99.94759 1 99.94691 -6.84 H2C2[37Cl]2+ 1.00 | ||
| 100.95086 1 100.95026 -5.93 H2C[13C][37Cl]2+ 1.00 | ||
| PK$NUM_PEAK: 30 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 23.99955 2648.77 16 | ||
| 25.00738 12323.14 77 | ||
| 26.01533 27703.82 173 | ||
| 27.01855 639.30 3 | ||
| 34.96782 10579.98 66 | ||
| 35.97590 2876.29 17 | ||
| 36.96496 3558.57 22 | ||
| 37.97306 891.78 5 | ||
| 46.96806 11367.50 71 | ||
| 47.97575 9169.74 57 | ||
| 48.96902 4879.99 30 | ||
| 49.97268 2646.86 16 | ||
| 50.97993 364.85 2 | ||
| 58.96806 5226.81 32 | ||
| 59.97612 41600.10 260 | ||
| 60.98427 159820.75 999 | ||
| 61.97503 15536.58 97 | ||
| 62.98134 51221.31 320 | ||
| 63.98358 1073.97 6 | ||
| 69.93777 69.52 0 | ||
| 71.93214 30.21 0 | ||
| 81.93660 32.95 0 | ||
| 93.93730 1561.06 9 | ||
| 94.94540 4730.04 29 | ||
| 95.95347 112701.51 704 | ||
| 96.94900 4932.18 30 | ||
| 97.95065 71700.58 448 | ||
| 98.95114 1906.85 11 | ||
| 99.94759 11305.53 70 | ||
| 100.95086 178.40 1 | ||
| // |
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