Empa Air Pollution

Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_2_TRICHLOROETHANE.txt

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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
+//

Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLOROETHENE.txt

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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
+//

Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_2_DICHLOROETHENEE.txt

@@ -0,0 +1,104 @@
+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$NAME: HFO-1330E
+CH$NAME: Ms_Sofia
+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
+//