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1288f31
upload test spectras
lionel42 Nov 6, 2025
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121 changes: 121 additions & 0 deletions 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$PEAK: m/z int. rel.int.
24.01623 773.44 9
25.02390 3418.63 41
26.03167 18488.25 226
27.03927 14528.61 178
34.98224 10910.72 133
35.98988 3804.13 46
36.97880 3592.50 44
37.98640 970.36 11
42.02358 78.45 0
46.97963 5570.37 68
47.98679 4493.00 55
48.99400 9057.95 111
49.98421 1376.47 16
50.99122 2531.20 31
58.97646 934.58 11
59.98397 11163.05 136
60.99177 57168.39 701
61.99512 8858.97 108
62.98846 18447.25 226
63.99501 2237.79 27
69.94142 506.26 6
71.93848 459.34 5
81.94018 619.78 7
82.94850 72632.88 891
83.94540 980.68 12
84.94513 45842.14 562
85.94626 490.55 6
86.94180 6850.92 84
93.93811 273.18 3
94.94622 4322.92 53
95.95370 27701.49 339
96.96163 81416.47 999
97.95165 18843.42 231
98.95867 50470.29 619
99.95087 3259.77 39
100.95548 7681.67 94
101.95832 60.73 0
130.91822 26.20 0
131.92665 9108.57 111
132.92364 137.08 1
133.92394 8384.91 102
134.92419 78.60 0
135.92045 2405.69 29
137.91830 184.26 2
//
97 changes: 97 additions & 0 deletions Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLOROETHENE.txt
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ACCESSION: MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLOROETHENE
RECORD_TITLE: 1,1-Dichloroethene; GC-EI-TOF; MS; EI 70 eV
DATE: 2025.11.25
AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan
LICENSE: CC BY
COPYRIGHT: Empa - Air Pollution / Environmental Technology
PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples
CH$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$PEAK: m/z int. rel.int.
23.98826 34.82 0
24.01608 2627.14 14
25.02379 12748.43 72
26.03157 22864.38 129
27.03552 487.43 2
34.98212 15269.67 86
35.98990 2180.83 12
36.97869 5043.88 28
37.98642 716.88 4
40.97561 51.68 0
46.97937 9487.93 53
47.98563 2157.72 12
48.97824 3693.89 20
49.98292 585.17 3
50.99039 295.49 1
58.97651 6038.78 34
59.98399 29379.32 167
60.99190 175743.79 999
61.98360 11570.86 65
62.98849 55909.70 317
63.98972 1120.95 6
69.94200 272.59 1
71.93910 231.40 1
81.94035 1346.06 7
83.93653 817.28 4
85.93281 62.64 0
93.93877 773.53 4
94.94653 1781.57 10
95.95457 103634.59 589
96.95296 3025.46 17
97.95139 65524.01 372
98.95336 1423.74 8
99.94812 9994.31 56
100.95025 135.49 0
//
135 changes: 135 additions & 0 deletions Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLORO_2_2_DIFLUOROETHENE.txt
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ACCESSION: MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLORO_2_2_DIFLUOROETHENE
RECORD_TITLE: Ethene, 1,1-dichloro-2,2-difluoro-; GC-EI-TOF; MS; EI 70 eV
DATE: 2025.11.25
AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan
LICENSE: CC BY
COPYRIGHT: Empa - Air Pollution / Environmental Technology
PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples
CH$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
//
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