Empa Air Pollution #347
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| 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$NAME: 1,1,2-trichloroethane | ||
| CH$NAME: Mr_Efflam | ||
| 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$PEAK: m/z int. rel.int. | ||
| 23.99973 681.47 8 | ||
| 25.00762 4320.50 54 | ||
| 26.01556 17993.90 225 | ||
| 27.02334 12779.68 159 | ||
| 34.96809 11212.15 140 | ||
| 35.97621 3848.29 48 | ||
| 36.96537 3317.65 41 | ||
| 37.97327 1210.85 15 | ||
| 46.96829 5060.42 63 | ||
| 47.97596 4699.79 58 | ||
| 48.98325 8754.49 109 | ||
| 49.97393 1066.74 13 | ||
| 50.98109 2610.33 32 | ||
| 58.96833 1257.35 15 | ||
| 59.97601 11551.99 144 | ||
| 60.98394 56147.50 702 | ||
| 61.98748 9415.74 117 | ||
| 62.98099 18527.36 231 | ||
| 69.93541 644.52 8 | ||
| 71.93256 417.32 5 | ||
| 81.93677 791.98 9 | ||
| 82.94503 68479.21 856 | ||
| 83.94278 1165.95 14 | ||
| 84.94210 46042.96 576 | ||
| 85.94342 389.64 4 | ||
| 86.93903 7246.73 90 | ||
| 93.93680 579.16 7 | ||
| 94.94483 4335.46 54 | ||
| 95.95248 27503.86 344 | ||
| 96.96057 79829.91 999 | ||
| 97.95056 19254.20 240 | ||
| 98.95782 50301.21 629 | ||
| 99.95007 3630.37 45 | ||
| 100.95498 7438.85 93 | ||
| 131.92975 9190.39 115 | ||
| 132.92833 317.51 3 | ||
| 133.92693 8485.48 106 | ||
| 135.92353 2667.14 33 | ||
| 137.92236 147.96 1 | ||
| // |
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| ACCESSION: MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLOROETHENE | ||
| RECORD_TITLE: 1,1-Dichloroethene; GC-EI-TOF; MS; EI 70 eV | ||
| DATE: 2025.11.25 | ||
| AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan | ||
| LICENSE: CC BY | ||
| COPYRIGHT: Empa - Air Pollution / Environmental Technology | ||
| PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples | ||
| CH$NAME: 1,1-Dichloroethene | ||
| CH$NAME: 1,1-dichloroethene | ||
| CH$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 | ||
| 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-9000000000-9ad6d9a7e1ca9d77e89c | ||
| PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction | ||
| 58.97651 1 58.96830 -139.14 C2Cl+ 0.74 | ||
| 59.98399 1 59.97613 -131.05 HC2Cl+ 0.74 | ||
| 60.99190 1 60.98395 -130.28 H2C2Cl+ 1.00 | ||
| 61.98360 1 61.98731 59.84 H2C[13C]Cl+ 0.37 | ||
| 61.98360 2 61.99023 106.98 H[2H]C2Cl+ 0.01 | ||
| 62.98849 1 62.98100 -118.85 H2C2[37Cl]+ 1.00 | ||
| 63.98972 1 63.98436 -83.78 H2C[13C][37Cl]+ 1.00 | ||
| 69.94200 1 69.93716 -69.25 Cl2+ 1.00 | ||
| 71.93910 1 71.93421 -68.02 Cl[37Cl]+ 0.85 | ||
| 81.94035 1 81.93716 -38.97 CCl2+ 0.95 | ||
| 83.93653 1 83.93421 -27.68 CCl[37Cl]+ 1.00 | ||
| 85.93281 1 85.93126 -18.08 C[37Cl]2+ 1.00 | ||
| 93.93877 1 93.93716 -17.17 C2Cl2+ 0.57 | ||
| 94.94653 1 94.94498 -16.31 HC2Cl2+ 1.00 | ||
| 95.95457 1 95.94834 -64.96 HC[13C]Cl2+ 0.01 | ||
| 95.95457 2 95.95281 -18.37 H2C2Cl2+ 1.00 | ||
| 96.95296 1 96.94203 -112.72 HC2Cl[37Cl]+ 1.00 | ||
| 96.95296 2 96.95616 33.02 H2C[13C]Cl2+ 0.76 | ||
| 97.95139 1 97.94986 -15.65 H2C2Cl[37Cl]+ 1.00 | ||
| 98.95336 1 98.93908 -144.29 HC2[37Cl]2+ 1.00 | ||
| 98.95336 2 98.95321 -1.50 H2C[13C]Cl[37Cl]+ 1.00 | ||
| 99.94812 1 99.94691 -12.14 H2C2[37Cl]2+ 1.00 | ||
| 100.95025 1 100.95026 0.11 H2C[13C][37Cl]2+ 1.00 | ||
| PK$NUM_PEAK: 34 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 23.98826 34.82 0 | ||
| 24.01608 2627.14 14 | ||
| 25.02379 12748.43 72 | ||
| 26.03157 22864.38 129 | ||
| 27.03552 487.43 2 | ||
| 34.98212 15269.67 86 | ||
| 35.98990 2180.83 12 | ||
| 36.97869 5043.88 28 | ||
| 37.98642 716.88 4 | ||
| 40.97561 51.68 0 | ||
| 46.97937 9487.93 53 | ||
| 47.98563 2157.72 12 | ||
| 48.97824 3693.89 20 | ||
| 49.98292 585.17 3 | ||
| 50.99039 295.49 1 | ||
| 58.97651 6038.78 34 | ||
| 59.98399 29379.32 167 | ||
| 60.99190 175743.79 999 | ||
| 61.98360 11570.86 65 | ||
| 62.98849 55909.70 317 | ||
| 63.98972 1120.95 6 | ||
| 69.94200 272.59 1 | ||
| 71.93910 231.40 1 | ||
| 81.94035 1346.06 7 | ||
| 83.93653 817.28 4 | ||
| 85.93281 62.64 0 | ||
| 93.93877 773.53 4 | ||
| 94.94653 1781.57 10 | ||
| 95.95457 103634.59 589 | ||
| 96.95296 3025.46 17 | ||
| 97.95139 65524.01 372 | ||
| 98.95336 1423.74 8 | ||
| 99.94812 9994.31 56 | ||
| 100.95025 135.49 0 | ||
| // | ||
|
lionel42 marked this conversation as resolved.
|
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| ACCESSION: MSBNK-Empa_Air_Pollution-EAP__1_2_DICHLOROETHENEE | ||
| RECORD_TITLE: 1,2-dichloroethene, E; GC-EI-TOF; MS; EI 70 eV | ||
| DATE: 2025.11.25 | ||
| AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan | ||
| LICENSE: CC BY | ||
| COPYRIGHT: Empa - Air Pollution / Environmental Technology | ||
| PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples | ||
| CH$NAME: 1,2-dichloroethene, E | ||
| CH$NAME: 1,2-dichloroetheneE | ||
| CH$NAME: HFO-1330E | ||
|
Author
There was a problem hiding this comment. Is this name correct @Alina-beal ? Should have a fluor to be HFO right ? |
||
| CH$NAME: trans-1,2-dichloroethylene | ||
| CH$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 | ||
| 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-9000000000-2bef2ea364a64ba3450a | ||
| PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction | ||
| 58.97649 1 58.96830 -138.80 C2Cl+ 0.74 | ||
| 59.98414 1 59.97613 -133.55 HC2Cl+ 0.74 | ||
| 60.99202 1 60.98395 -132.24 H2C2Cl+ 1.00 | ||
| 61.98269 1 61.98731 74.52 H2C[13C]Cl+ 0.32 | ||
| 61.98269 2 61.99023 121.66 H[2H]C2Cl+ 0.00 | ||
| 62.98861 1 62.98100 -120.75 H2C2[37Cl]+ 1.00 | ||
| 62.98861 2 62.99066 32.61 H2[13C]2Cl+ 0.00 | ||
| 63.99068 1 63.98436 -98.78 H2C[13C][37Cl]+ 1.00 | ||
| 69.94290 1 69.93716 -82.11 Cl2+ 1.00 | ||
| 81.94057 1 81.93716 -41.65 CCl2+ 1.00 | ||
| 93.93868 1 93.93716 -16.21 C2Cl2+ 1.00 | ||
| 94.94670 1 94.94051 -65.18 C[13C]Cl2+ 0.03 | ||
| 94.94670 2 94.94498 -18.10 HC2Cl2+ 1.00 | ||
| 95.95459 1 95.94834 -65.17 HC[13C]Cl2+ 0.02 | ||
| 95.95459 2 95.95281 -18.58 H2C2Cl2+ 1.00 | ||
| 96.94980 1 96.93756 -126.23 C[13C]Cl[37Cl]+ 0.02 | ||
| 96.94980 2 96.94203 -80.13 HC2Cl[37Cl]+ 1.00 | ||
| 96.94980 3 96.95616 65.62 H2C[13C]Cl2+ 0.55 | ||
| 96.94980 4 96.95908 95.76 H[2H]C2Cl2+ 0.01 | ||
| 97.95139 1 97.94539 -61.29 HC[13C]Cl[37Cl]+ 0.02 | ||
| 97.95139 2 97.94986 -15.65 H2C2Cl[37Cl]+ 1.00 | ||
| 98.95188 1 98.93908 -129.34 HC2[37Cl]2+ 1.00 | ||
| 98.95188 2 98.95321 13.46 H2C[13C]Cl[37Cl]+ 0.91 | ||
| 98.95188 3 98.95613 42.99 H[2H]C2Cl[37Cl]+ 0.01 | ||
| 99.94803 1 99.94691 -11.24 H2C2[37Cl]2+ 1.00 | ||
| 100.95079 1 100.95026 -5.23 H2C[13C][37Cl]2+ 1.00 | ||
| PK$NUM_PEAK: 32 | ||
| PK$PEAK: m/z int. rel.int. | ||
| 19.01512 201.84 1 | ||
| 24.01611 1714.48 10 | ||
| 25.02391 12218.55 75 | ||
| 26.03162 27617.61 171 | ||
| 27.03403 559.47 3 | ||
| 28.02187 3317.82 20 | ||
| 29.01831 537.77 3 | ||
| 34.98200 10386.32 64 | ||
| 35.98976 2769.37 17 | ||
| 36.97846 3446.04 21 | ||
| 37.98621 880.81 5 | ||
| 46.97924 11202.44 69 | ||
| 47.98667 8960.33 55 | ||
| 48.97955 4842.16 30 | ||
| 49.98320 2689.69 16 | ||
| 50.99010 442.43 2 | ||
| 58.97649 4972.03 30 | ||
| 59.98414 41177.46 255 | ||
| 60.99202 160840.22 999 | ||
| 61.98269 15457.38 96 | ||
| 62.98861 52090.58 323 | ||
| 63.99068 715.21 4 | ||
| 69.94290 28.98 0 | ||
| 81.94057 19.42 0 | ||
| 93.93868 1464.95 9 | ||
| 94.94670 4412.20 27 | ||
| 95.95459 114319.01 710 | ||
| 96.94980 4813.18 29 | ||
| 97.95139 72032.20 447 | ||
| 98.95188 1873.42 11 | ||
| 99.94803 11008.19 68 | ||
| 100.95079 239.44 1 | ||
| // | ||
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how is number 1 and number 2 assignment decided? It looks like intensity_fraction shows how much of the mass is assignable to the formula, wouldn't it make more sense to have the higher intensity_fraction assigned as 1?