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: 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$NAME: 1,1,2-trichloroethane
+CH$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
+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-9000000000-90ef1466a5c67cf33c97
+PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction
+  49.98421 1 49.99178 151.43 H3CCl+ 0.76
+  58.97646 1 58.96830 -138.29 C2Cl+ 0.76
+  59.98397 1 59.97613 -130.72 HC2Cl+ 0.74
+  60.99177 1 60.98395 -128.15 H2C2Cl+ 1.00
+  61.99512 1 61.98731 -125.99 H2C[13C]Cl+ 0.16
+  61.99512 2 61.99178 -53.89 H3C2Cl+ 1.00
+  62.98846 1 62.98100 -118.37 H2C2[37Cl]+ 1.00
+  62.98846 2 62.99513 105.96 H3C[13C]Cl+ 0.03
+  63.99501 1 63.98883 -96.58 H3C2[37Cl]+ 1.00
+  69.94142 1 69.93716 -60.95 Cl2+ 1.00
+  71.93848 1 71.93421 -59.40 Cl[37Cl]+ 0.77
+  81.94018 1 81.93716 -36.89 CCl2+ 1.00
+  83.94540 1 83.93421 -133.34 CCl[37Cl]+ 0.60
+  83.94540 2 83.95281 88.23 H2CCl2+ 0.86
+  85.94626 1 85.94986 41.85 H2CCl[37Cl]+ 1.00
+  93.93811 1 93.93716 -10.15 C2Cl2+ 0.57
+  94.94622 1 94.94498 -13.04 HC2Cl2+ 1.00
+  95.95370 1 95.94834 -55.89 HC[13C]Cl2+ 0.02
+  95.95370 2 95.95281 -9.31 H2C2Cl2+ 1.00
+  96.96163 1 96.95616 -56.40 H2C[13C]Cl2+ 0.03
+  96.96163 2 96.96063 -10.29 H3C2Cl2+ 1.00
+  97.95165 1 97.94539 -63.94 HC[13C]Cl[37Cl]+ 0.02
+  97.95165 2 97.94986 -18.31 H2C2Cl[37Cl]+ 1.00
+  97.95165 3 97.96399 125.95 H3C[13C]Cl2+ 0.11
+  98.95867 1 98.95321 -55.16 H2C[13C]Cl[37Cl]+ 0.03
+  98.95867 2 98.95768 -9.99 H3C2Cl[37Cl]+ 1.00
+  99.95087 1 99.94691 -39.65 H2C2[37Cl]2+ 1.00
+  99.95087 2 99.96104 101.72 H3C[13C]Cl[37Cl]+ 0.40
+  100.95548 1 100.95026 -51.69 H2C[13C][37Cl]2+ 0.03
+  100.95548 2 100.95473 -7.41 H3C2[37Cl]2+ 1.00
+  101.95832 1 101.95809 -2.29 H3C[13C][37Cl]2+ 1.00
+  130.91822 1 130.92166 26.27 H2C2Cl3+ 1.00
+  131.92665 1 131.92948 21.49 H3C2Cl3+ 0.95
+  132.92364 1 132.93284 69.21 H3C[13C]Cl3+ 1.00
+  133.92394 1 133.92653 19.37 H3C2Cl2[37Cl]+ 0.99
+  134.92419 1 134.92989 42.24 H3C[13C]Cl2[37Cl]+ 1.00
+  135.92045 1 135.92358 23.06 H3C2Cl[37Cl]2+ 1.00
+  137.91830 1 137.92063 16.93 H3C2[37Cl]3+ 1.00
+PK$NUM_PEAK: 44
+PK$PEAK: m/z int. rel.int.
+  24.01623 773.44 9
+  25.02390 3418.63 41
+  26.03167 18488.25 226
+  27.03927 14528.61 178
+  34.98224 10910.72 133
+  35.98988 3804.13 46
+  36.97880 3592.50 44
+  37.98640 970.36 11
+  42.02358 78.45 0
+  46.97963 5570.37 68
+  47.98679 4493.00 55
+  48.99400 9057.95 111
+  49.98421 1376.47 16
+  50.99122 2531.20 31
+  58.97646 934.58 11
+  59.98397 11163.05 136
+  60.99177 57168.39 701
+  61.99512 8858.97 108
+  62.98846 18447.25 226
+  63.99501 2237.79 27
+  69.94142 506.26 6
+  71.93848 459.34 5
+  81.94018 619.78 7
+  82.94850 72632.88 891
+  83.94540 980.68 12
+  84.94513 45842.14 562
+  85.94626 490.55 6
+  86.94180 6850.92 84
+  93.93811 273.18 3
+  94.94622 4322.92 53
+  95.95370 27701.49 339
+  96.96163 81416.47 999
+  97.95165 18843.42 231
+  98.95867 50470.29 619
+  99.95087 3259.77 39
+  100.95548 7681.67 94
+  101.95832 60.73 0
+  130.91822 26.20 0
+  131.92665 9108.57 111
+  132.92364 137.08 1
+  133.92394 8384.91 102
+  134.92419 78.60 0
+  135.92045 2405.69 29
+  137.91830 184.26 2
+//

Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLOROETHENE.txt

@@ -0,0 +1,97 @@
+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_1_DICHLORO_2_2_DIFLUOROETHENE.txt

@@ -0,0 +1,135 @@
+ACCESSION: MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLORO_2_2_DIFLUOROETHENE
+RECORD_TITLE: Ethene, 1,1-dichloro-2,2-difluoro-; 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$NAME: Ethene, 1,1-dichloro-2,2-difluoro-
+CH$NAME: 1,1-dichloro-2,2-difluoroethene
+CH$NAME: CFO-1112a
+CH$COMPOUND_CLASS: other
+CH$FORMULA: C2Cl2F2
+CH$EXACT_MASS: 131.93451
+CH$SMILES: C(=C(Cl)Cl)(F)F
+CH$IUPAC: InChI=1S/C2Cl2F2/c3-1(4)2(5)6
+CH$LINK: CAS 79-35-6
+CH$LINK: PUBCHEM CID:6592
+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$CHROMATOGRAPHY: KOVATS_RTI 455
+PK$SPLASH: splash10-001i-7900000000-6d9f3d4a782d7b702fe5
+PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction
+  58.97569 1 58.96830 -125.24 C2Cl+ 1.00
+  59.97917 1 59.97166 -125.23 C[13C]Cl+ 1.00
+  60.97256 1 60.96535 -118.18 C2[37Cl]+ 0.98
+  62.00334 1 61.99626 -114.22 C2F2+ 0.98
+  65.97333 1 65.96671 -100.38 CFCl+ 1.00
+  66.97264 1 66.97006 -38.49 [13C]FCl+ 0.05
+  67.96983 1 67.96376 -89.35 CF[37Cl]+ 1.00
+  69.94232 1 69.93716 -73.82 Cl2+ 0.89
+  71.93805 1 71.93421 -53.42 Cl[37Cl]+ 1.00
+  77.97020 1 77.96671 -44.80 C2FCl+ 0.99
+  78.97300 1 78.97006 -37.20 C[13C]FCl+ 1.00
+  79.96689 1 79.96376 -39.18 C2F[37Cl]+ 1.00
+  80.96896 1 80.96711 -22.82 C[13C]F[37Cl]+ 1.00
+  81.94048 1 81.93716 -40.56 CCl2+ 0.99
+  82.94335 1 82.94051 -34.22 [13C]Cl2+ 1.00
+  83.93711 1 83.93421 -34.59 CCl[37Cl]+ 0.99
+  84.96639 1 84.96511 -15.06 CF2Cl+ 0.97
+  85.93363 1 85.93126 -27.62 C[37Cl]2+ 1.00
+  86.96323 1 86.96216 -12.30 CF2[37Cl]+ 1.00
+  93.93736 1 93.93716 -2.16 C2Cl2+ 0.96
+  95.93576 1 95.93421 -16.19 C2Cl[37Cl]+ 1.00
+  96.96542 1 96.96511 -3.19 C2F2Cl+ 0.99
+  97.96812 1 97.96847 3.52 C[13C]F2Cl+ 1.00
+  98.96216 1 98.96216 0.00 C2F2[37Cl]+ 1.00
+  99.96717 1 99.96552 -16.55 C[13C]F2[37Cl]+ 1.00
+  100.93602 1 100.93556 -4.56 CFCl2+ 0.98
+  102.93321 1 102.93261 -5.83 CFCl[37Cl]+ 0.99
+  104.93032 1 104.92966 -6.29 CF[37Cl]2+ 1.00
+  112.93425 1 112.93556 11.60 C2FCl2+ 0.99
+  113.93719 1 113.93891 15.14 C[13C]FCl2+ 1.00
+  114.93109 1 114.93261 13.22 C2FCl[37Cl]+ 0.99
+  115.93371 1 115.93596 19.45 C[13C]FCl[37Cl]+ 1.00
+  116.92837 1 116.92966 11.03 C2F[37Cl]2+ 1.00
+  131.93210 1 131.93396 14.12 C2F2Cl2+ 1.00
+  132.93505 1 132.93732 17.06 C[13C]F2Cl2+ 1.00
+  133.92884 1 133.93101 16.23 C2F2Cl[37Cl]+ 1.00
+  133.92884 2 133.94067 88.35 [13C]2F2Cl2+ 0.00
+  134.93176 1 134.93437 19.33 C[13C]F2Cl[37Cl]+ 1.00
+  135.92547 1 135.92806 19.08 C2F2[37Cl]2+ 1.00
+  136.92961 1 136.93142 13.20 C[13C]F2[37Cl]2+ 1.00
+PK$NUM_PEAK: 54
+PK$PEAK: m/z int. rel.int.
+  23.00566 164.54 0
+  24.01589 1596.77 8
+  31.01303 26526.49 136
+  34.98173 12288.84 63
+  35.99085 21.77 0
+  36.97839 3984.69 20
+  40.97838 104.48 0
+  41.97945 25.52 0
+  43.00990 4213.08 21
+  46.97939 50156.37 257
+  47.98238 526.12 2
+  48.97583 16355.90 84
+  50.00566 9375.44 48
+  51.00982 41.06 0
+  58.97569 2317.15 11
+  59.97917 32.88 0
+  60.97256 758.37 3
+  62.00334 2498.69 12
+  65.97333 4834.38 24
+  66.97264 1165.04 5
+  67.96983 1057.33 5
+  69.94232 125.63 0
+  71.93805 57.69 0
+  77.97020 11898.98 61
+  78.97300 216.46 1
+  79.96689 3792.68 19
+  80.96896 26.39 0
+  81.94048 69165.33 355
+  82.94335 659.57 3
+  83.93711 44057.53 226
+  84.96639 2137.44 10
+  85.93363 6745.42 34
+  86.96323 614.89 3
+  93.93736 209.20 1
+  95.93576 120.97 0
+  96.96542 21170.13 108
+  97.96812 408.40 2
+  98.96216 6639.15 34
+  99.96717 98.61 0
+  100.93602 1892.96 9
+  102.93321 1198.08 6
+  104.93032 127.68 0
+  112.93425 9153.99 47
+  113.93719 176.35 0
+  114.93109 5863.70 30
+  115.93371 60.25 0
+  116.92837 911.69 4
+  116.98591 70.13 0
+  131.93210 194349.99 999
+  132.93505 3666.64 18
+  133.92884 123367.98 634
+  134.93176 2377.54 12
+  135.92547 17888.86 91
+  136.92961 314.71 1
+//