diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_2_TRICHLOROETHANE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_2_TRICHLOROETHANE.txt new file mode 100644 index 00000000000..ddc333830c4 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_2_TRICHLOROETHANE.txt @@ -0,0 +1,121 @@ +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$PEAK: m/z int. rel.int. + 24.01623 773.44 9 + 25.02390 3418.63 41 + 26.03167 18488.25 226 + 27.03927 14528.61 178 + 34.98224 10910.72 133 + 35.98988 3804.13 46 + 36.97880 3592.50 44 + 37.98640 970.36 11 + 42.02358 78.45 0 + 46.97963 5570.37 68 + 47.98679 4493.00 55 + 48.99400 9057.95 111 + 49.98421 1376.47 16 + 50.99122 2531.20 31 + 58.97646 934.58 11 + 59.98397 11163.05 136 + 60.99177 57168.39 701 + 61.99512 8858.97 108 + 62.98846 18447.25 226 + 63.99501 2237.79 27 + 69.94142 506.26 6 + 71.93848 459.34 5 + 81.94018 619.78 7 + 82.94850 72632.88 891 + 83.94540 980.68 12 + 84.94513 45842.14 562 + 85.94626 490.55 6 + 86.94180 6850.92 84 + 93.93811 273.18 3 + 94.94622 4322.92 53 + 95.95370 27701.49 339 + 96.96163 81416.47 999 + 97.95165 18843.42 231 + 98.95867 50470.29 619 + 99.95087 3259.77 39 + 100.95548 7681.67 94 + 101.95832 60.73 0 + 130.91822 26.20 0 + 131.92665 9108.57 111 + 132.92364 137.08 1 + 133.92394 8384.91 102 + 134.92419 78.60 0 + 135.92045 2405.69 29 + 137.91830 184.26 2 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLOROETHENE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLOROETHENE.txt new file mode 100644 index 00000000000..f2f75a150bf --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLOROETHENE.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLOROETHENE +RECORD_TITLE: 1,1-Dichloroethene; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$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$PEAK: m/z int. rel.int. + 23.98826 34.82 0 + 24.01608 2627.14 14 + 25.02379 12748.43 72 + 26.03157 22864.38 129 + 27.03552 487.43 2 + 34.98212 15269.67 86 + 35.98990 2180.83 12 + 36.97869 5043.88 28 + 37.98642 716.88 4 + 40.97561 51.68 0 + 46.97937 9487.93 53 + 47.98563 2157.72 12 + 48.97824 3693.89 20 + 49.98292 585.17 3 + 50.99039 295.49 1 + 58.97651 6038.78 34 + 59.98399 29379.32 167 + 60.99190 175743.79 999 + 61.98360 11570.86 65 + 62.98849 55909.70 317 + 63.98972 1120.95 6 + 69.94200 272.59 1 + 71.93910 231.40 1 + 81.94035 1346.06 7 + 83.93653 817.28 4 + 85.93281 62.64 0 + 93.93877 773.53 4 + 94.94653 1781.57 10 + 95.95457 103634.59 589 + 96.95296 3025.46 17 + 97.95139 65524.01 372 + 98.95336 1423.74 8 + 99.94812 9994.31 56 + 100.95025 135.49 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLORO_2_2_DIFLUOROETHENE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLORO_2_2_DIFLUOROETHENE.txt new file mode 100644 index 00000000000..1958e23aa83 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLORO_2_2_DIFLUOROETHENE.txt @@ -0,0 +1,135 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__1_1_DICHLORO_2_2_DIFLUOROETHENE +RECORD_TITLE: Ethene, 1,1-dichloro-2,2-difluoro-; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$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 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_2_DICHLOROETHENEE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_2_DICHLOROETHENEE.txt new file mode 100644 index 00000000000..3199354e4b5 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_2_DICHLOROETHENEE.txt @@ -0,0 +1,100 @@ +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$NAME: HFO-1330E +CH$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 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_2_DICHLOROETHENEZ.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_2_DICHLOROETHENEZ.txt new file mode 100644 index 00000000000..a643c180c2d --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_2_DICHLOROETHENEZ.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__1_2_DICHLOROETHENEZ +RECORD_TITLE: 1,2-dichloroethene(Z); 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$NAME: 1,2-dichloroethene(Z) +CH$NAME: 1,2-dichloroetheneZ +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 156-59-2 +CH$LINK: PUBCHEM CID:643833 +AC$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 605 +PK$SPLASH: splash10-03dj-9000000000-ae87123597498718134f +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 93.92528 1 93.93716 126.45 C2Cl2+ 1.00 + 94.93324 1 94.94498 123.69 HC2Cl2+ 1.00 + 95.94127 1 95.93421 -73.62 C2Cl[37Cl]+ 0.60 + 95.94127 2 95.95281 120.25 H2C2Cl2+ 0.98 + 96.94014 1 96.94203 19.51 HC2Cl[37Cl]+ 0.79 + 97.93840 1 97.93126 -72.94 C2[37Cl]2+ 0.15 + 97.93840 2 97.94986 116.98 H2C2Cl[37Cl]+ 0.98 + 98.94059 1 98.93908 -15.24 HC2[37Cl]2+ 0.25 + 98.94059 2 98.95321 127.57 H2C[13C]Cl[37Cl]+ 0.97 + 99.93565 1 99.94691 112.64 H2C2[37Cl]2+ 1.00 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 23.98787 2780.72 12 + 24.99578 15181.42 67 + 26.00360 33123.50 147 + 27.00737 689.07 3 + 34.95563 23018.73 102 + 35.96354 3338.79 14 + 36.95253 7559.00 33 + 37.96037 1087.88 4 + 46.95521 10663.37 47 + 47.96278 11025.29 49 + 48.95776 5261.40 23 + 49.96014 2967.87 13 + 58.95491 5083.41 22 + 59.96286 46030.44 205 + 60.97089 224186.88 999 + 61.96244 17375.24 77 + 62.96796 72561.40 323 + 63.97074 1568.60 6 + 69.92318 2018.35 8 + 71.92007 1381.95 6 + 73.91728 195.08 0 + 81.92357 80.51 0 + 83.92171 107.86 0 + 93.92528 998.95 4 + 94.93324 3298.16 14 + 95.94127 178114.63 793 + 96.94014 5141.18 22 + 97.93840 114067.38 508 + 98.94059 2581.89 11 + 99.93565 16705.42 74 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_2_DICHLORO_1_2_DIFLUOROETHENEE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_2_DICHLORO_1_2_DIFLUOROETHENEE.txt new file mode 100644 index 00000000000..f6b9687a71d --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_2_DICHLORO_1_2_DIFLUOROETHENEE.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__1_2_DICHLORO_1_2_DIFLUOROETHENEE +RECORD_TITLE: (E)-1,2-Dichloro-1,2-difluoroethene; 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$NAME: (E)-1,2-Dichloro-1,2-difluoroethene +CH$NAME: 1,2-dichloro-1,2-difluoroetheneE +CH$NAME: CFO-1112E +CH$COMPOUND_CLASS: other +CH$FORMULA: C2Cl2F2 +CH$EXACT_MASS: 131.93451 +CH$SMILES: C(=C(F)Cl)(F)Cl +CH$IUPAC: InChI=1S/C2Cl2F2/c3-1(5)2(4)6 +CH$LINK: CAS 381-71-5 +CH$LINK: PUBCHEM CID:11736 +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$CHROMATOGRAPHY: KOVATS_RTI 465 +PK$SPLASH: splash10-001i-8900000000-a475ab89d207677b41ea +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99657 1 30.99785 41.44 CF+ 1.00 + 34.96676 1 34.96830 44.16 Cl+ 0.76 + 42.99705 1 42.99785 18.71 C2F+ 1.00 + 46.96745 1 46.96830 18.19 CCl+ 0.96 + 48.96403 1 48.96535 27.04 C[37Cl]+ 1.00 + 61.99509 1 61.99626 18.84 C2F2+ 1.00 + 65.96547 1 65.96671 18.76 CFCl+ 0.95 + 67.96256 1 67.96376 17.62 CF[37Cl]+ 1.00 + 77.96539 1 77.96671 16.90 C2FCl+ 1.00 + 79.96384 1 79.96376 -1.04 C2F[37Cl]+ 1.00 + 81.93601 1 81.93716 14.00 CCl2+ 0.99 + 82.94081 1 82.94051 -3.60 [13C]Cl2+ 1.00 + 83.93276 1 83.93421 17.24 CCl[37Cl]+ 0.99 + 84.96296 1 84.96511 25.31 CF2Cl+ 0.76 + 85.93013 1 85.93126 13.11 C[37Cl]2+ 1.00 + 96.96456 1 96.96511 5.68 C2F2Cl+ 0.98 + 97.96874 1 97.96847 -2.80 C[13C]F2Cl+ 0.87 + 98.96092 1 98.96216 12.53 C2F2[37Cl]+ 1.00 + 100.93457 1 100.93556 9.81 CFCl2+ 0.95 + 102.93162 1 102.93261 9.62 CFCl[37Cl]+ 1.00 + 104.92859 1 104.92966 10.20 CF[37Cl]2+ 1.00 + 112.93543 1 112.93556 1.15 C2FCl2+ 0.92 + 114.93305 1 114.93261 -3.83 C2FCl[37Cl]+ 1.00 + 116.92803 1 116.92966 13.94 C2F[37Cl]2+ 1.00 + 131.93371 1 131.93396 1.92 C2F2Cl2+ 0.98 + 132.93440 1 132.93732 21.95 C[13C]F2Cl2+ 1.00 + 133.93078 1 133.93101 1.74 C2F2Cl[37Cl]+ 0.98 + 134.93623 1 134.93437 -13.80 C[13C]F2Cl[37Cl]+ 1.00 + 135.92772 1 135.92806 2.52 C2F2[37Cl]2+ 1.00 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 30.99657 52.98 5 + 34.96676 123.47 12 + 42.99705 88.09 8 + 46.96745 1377.98 137 + 48.96403 360.31 35 + 61.99509 360.88 36 + 65.96547 1330.67 132 + 66.96582 77.14 7 + 67.96256 334.66 33 + 77.96539 541.44 54 + 79.96384 171.42 17 + 81.93601 7037.24 702 + 82.94081 36.31 3 + 83.93276 4500.23 449 + 84.96296 294.34 29 + 85.93013 676.30 67 + 96.96456 1110.18 110 + 97.96874 27.97 2 + 98.96092 319.55 31 + 100.93457 1680.57 167 + 102.93162 943.99 94 + 104.92859 155.97 15 + 112.93543 554.51 55 + 114.93305 312.68 31 + 116.92803 19.82 1 + 131.93371 10006.68 999 + 132.93440 144.96 14 + 133.93078 6414.88 640 + 134.93623 91.00 9 + 135.92772 812.33 81 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_CHLORO_1_PROPENEE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_CHLORO_1_PROPENEE.txt new file mode 100644 index 00000000000..ddafc7aed1c --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_CHLORO_1_PROPENEE.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__1_CHLORO_1_PROPENEE +RECORD_TITLE: (1E)-1-Chloro-1-propene; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.12.18 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: (1E)-1-Chloro-1-propene +CH$NAME: 1-chloro-1-propeneE +CH$COMPOUND_CLASS: VSLS - Cl +CH$FORMULA: C3H5Cl +CH$EXACT_MASS: 76.00798 +CH$SMILES: C/C=C/Cl +CH$IUPAC: InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2+ +CH$LINK: CAS 16136-85-9 +CH$LINK: PUBCHEM CID:5284364 +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$CHROMATOGRAPHY: KOVATS_RTI 566 +PK$SPLASH: splash10-002o-9000000000-17c33adb4eb05f58d77f +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 23.98798 1 0.00000 0.00 - 0.00 + 24.99583 1 0.00000 0.00 - 0.00 + 26.00356 1 0.00000 0.00 - 0.00 + 27.01131 1 0.00000 0.00 - 0.00 + 34.95532 1 0.00000 0.00 - 0.00 + 35.98449 1 0.00000 0.00 - 0.00 + 36.95411 1 0.00000 0.00 - 0.00 + 36.99466 1 0.00000 0.00 - 0.00 + 37.96227 1 0.00000 0.00 - 0.00 + 38.00255 1 0.00000 0.00 - 0.00 + 39.01050 1 0.00000 0.00 - 0.00 + 40.01768 1 0.00000 0.00 - 0.00 + 41.02626 1 0.00000 0.00 - 0.00 + 41.99710 1 0.00000 0.00 - 0.00 + 42.02978 1 0.00000 0.00 - 0.00 + 43.04036 1 0.00000 0.00 - 0.00 + 45.01803 1 0.00000 0.00 - 0.00 + 46.95523 1 0.00000 0.00 - 0.00 + 47.96259 1 0.00000 0.00 - 0.00 + 48.97074 1 0.00000 0.00 - 0.00 + 49.96053 1 0.00000 0.00 - 0.00 + 50.96812 1 0.00000 0.00 - 0.00 + 51.97493 1 0.00000 0.00 - 0.00 + 58.95474 1 0.00000 0.00 - 0.00 + 59.96258 1 0.00000 0.00 - 0.00 + 60.97023 1 0.00000 0.00 - 0.00 + 61.96158 1 0.00000 0.00 - 0.00 + 62.96733 1 0.00000 0.00 - 0.00 + 70.95499 1 0.00000 0.00 - 0.00 + 71.96301 1 0.00000 0.00 - 0.00 + 72.97047 1 0.00000 0.00 - 0.00 + 73.97415 1 0.00000 0.00 - 0.00 + 74.98593 1 0.00000 0.00 - 0.00 + 75.99470 1 0.00000 0.00 - 0.00 + 76.98934 1 0.00000 0.00 - 0.00 + 77.99180 1 0.00000 0.00 - 0.00 + 78.99509 1 0.00000 0.00 - 0.00 + 82.06391 1 0.00000 0.00 - 0.00 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 23.98798 368.67 2 + 24.99583 2167.78 14 + 26.00356 7393.23 48 + 27.01131 10955.47 72 + 34.95532 3583.12 23 + 35.98449 3441.94 22 + 36.95411 1433.49 9 + 36.99466 16504.53 108 + 37.96227 738.46 4 + 38.00255 22640.58 148 + 39.01050 110011.96 723 + 40.01768 19474.06 128 + 41.02626 151912.13 999 + 41.99710 223.21 1 + 42.02978 6326.29 41 + 43.04036 155.70 1 + 45.01803 70.17 0 + 46.95523 4067.05 26 + 47.96259 4333.04 28 + 48.97074 10066.61 66 + 49.96053 2021.28 13 + 50.96812 3163.65 20 + 51.97493 134.33 0 + 58.95474 290.80 1 + 59.96258 1968.25 12 + 60.97023 4082.96 26 + 61.96158 955.08 6 + 62.96733 1285.67 8 + 70.95499 584.53 3 + 71.96301 1308.47 8 + 72.97047 3730.09 24 + 73.97415 1110.44 7 + 74.98593 11853.94 77 + 75.99470 72860.90 479 + 76.98934 7134.66 46 + 77.99180 23434.91 154 + 78.99509 877.96 5 + 82.06391 20.30 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_CHLORO_2_FLUOROETHENEZ.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_CHLORO_2_FLUOROETHENEZ.txt new file mode 100644 index 00000000000..fa729ae289b --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__1_CHLORO_2_FLUOROETHENEZ.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__1_CHLORO_2_FLUOROETHENEZ +RECORD_TITLE: (Z)1-chloro-2-fluoroethene; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: (Z)1-chloro-2-fluoroethene +CH$NAME: 1-chloro-2-fluoroetheneZ +CH$NAME: HCFO-1131Z +CH$COMPOUND_CLASS: HCFO +CH$FORMULA: C2H2ClF +CH$EXACT_MASS: 79.98291 +CH$SMILES: C(=C\Cl)\F +CH$IUPAC: InChI=1S/C2H2ClF/c3-1-2-4/h1-2H/b2-1- +CH$LINK: CAS 2268-31-7 +CH$LINK: PUBCHEM CID:5463030 +AC$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 493 +PK$SPLASH: splash10-004j-9000000000-f96a92ee686b0ac1f1bf +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 34.96780 1 34.96830 14.42 Cl+ 0.76 + 35.97444 1 35.97613 46.95 HCl+ 1.00 + 45.01223 1 45.01350 28.32 H2C2F+ 1.00 + 46.01693 1 46.01686 -1.53 H2C[13C]F+ 0.71 + 46.96660 1 46.96830 36.28 CCl+ 1.00 + 47.97408 1 47.97613 42.71 HCCl+ 0.86 + 48.97724 1 48.96535 -242.68 C[37Cl]+ 0.94 + 48.97724 2 48.98395 137.09 H2CCl+ 0.76 + 49.97143 1 49.97318 35.00 HC[37Cl]+ 1.00 + 58.96733 1 58.96830 16.52 C2Cl+ 1.00 + 59.97493 1 59.97613 19.99 HC2Cl+ 0.76 + 60.98247 1 60.98395 24.34 H2C2Cl+ 0.89 + 62.98126 1 62.98100 -4.06 H2C2[37Cl]+ 1.00 + 77.96754 1 77.96671 -10.68 C2FCl+ 0.76 + 78.97300 1 78.97453 19.40 HC2FCl+ 0.76 + 79.98126 1 79.98236 13.72 H2C2FCl+ 1.00 + 80.98006 1 80.98571 69.80 H2C[13C]FCl+ 0.53 + 81.97842 1 81.97941 12.04 H2C2F[37Cl]+ 0.99 + 82.98171 1 82.98276 12.68 H2C[13C]F[37Cl]+ 1.00 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 34.96780 143.70 19 + 35.97444 55.35 7 + 43.99122 904.38 124 + 45.01223 6115.87 842 + 46.01693 195.00 26 + 46.96660 182.53 25 + 47.97408 142.97 19 + 48.97724 63.54 8 + 49.97143 18.58 2 + 58.96733 51.92 7 + 59.97493 279.84 38 + 60.98247 508.08 70 + 62.98126 85.94 11 + 77.96754 114.95 15 + 78.97300 351.04 48 + 79.98126 7249.37 999 + 80.98006 311.01 42 + 81.97842 2384.94 328 + 82.98171 33.42 4 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__2_BROMO_1_1_DIFLUOROETHENE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__2_BROMO_1_1_DIFLUOROETHENE.txt new file mode 100644 index 00000000000..3355f8c925b --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__2_BROMO_1_1_DIFLUOROETHENE.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__2_BROMO_1_1_DIFLUOROETHENE +RECORD_TITLE: 2-Bromo-1,1-difluoroethene; 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$NAME: 2-Bromo-1,1-difluoroethene +CH$NAME: 2-bromo-1,1-difluoroethene +CH$COMPOUND_CLASS: other +CH$FORMULA: C2HBrF2 +CH$EXACT_MASS: 141.92297 +CH$SMILES: C(=C(F)F)Br +CH$IUPAC: InChI=1S/C2HBrF2/c3-1-2(4)5/h1H +CH$LINK: CAS 359-08-0 +CH$LINK: PUBCHEM CID:67754 +AC$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 454 +PK$SPLASH: splash10-0006-2900000000-dee36caaa47a03647605 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 63.00276 1 63.00408 21.00 HC2F2+ 0.98 + 78.91576 1 78.91779 25.71 Br+ 0.93 + 80.91417 1 80.91574 19.42 [81Br]+ 1.00 + 90.91664 1 90.91779 12.64 CBr+ 1.00 + 91.92426 1 91.92561 14.73 HCBr+ 1.00 + 92.91389 1 92.91574 19.92 C[81Br]+ 0.89 + 93.92245 1 93.92357 11.88 HC[81Br]+ 1.00 + 110.92282 1 110.92402 10.79 HCFBr+ 0.97 + 112.92050 1 112.92197 13.01 HCF[81Br]+ 1.00 + 121.91506 1 121.91619 9.29 C2FBr+ 1.00 + 122.92392 1 122.92402 0.79 HC2FBr+ 0.89 + 124.92122 1 124.92197 6.00 HC2F[81Br]+ 1.00 + 141.92208 1 141.92242 2.40 HC2F2Br+ 1.00 + 142.92050 1 142.92578 36.91 HC[13C]F2Br+ 0.99 + 143.92028 1 143.92037 0.64 HC2F2[81Br]+ 1.00 + 144.92250 1 144.92373 8.47 HC[13C]F2[81Br]+ 1.00 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 63.00276 1469.89 222 + 71.95988 129.81 19 + 78.91576 259.71 39 + 80.91417 216.29 32 + 90.91664 265.66 40 + 91.92426 875.16 132 + 92.91389 332.90 50 + 93.92245 848.98 128 + 110.92282 343.62 52 + 112.92050 313.62 47 + 121.91506 29.07 4 + 122.92392 307.69 46 + 123.91326 44.49 6 + 124.92122 232.39 35 + 141.92208 6595.84 999 + 142.92050 149.12 22 + 143.92028 6466.82 979 + 144.92250 141.22 21 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__2_CHLORO_1_PROPENE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__2_CHLORO_1_PROPENE.txt new file mode 100644 index 00000000000..57864ec93e8 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__2_CHLORO_1_PROPENE.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__2_CHLORO_1_PROPENE +RECORD_TITLE: 2-Chloro-1-propene; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.12.18 +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$NAME: 2-Chloro-1-propene +CH$NAME: 2-chloro-1-propene +CH$COMPOUND_CLASS: VSLS - Cl +CH$FORMULA: C3H5Cl +CH$EXACT_MASS: 76.00798 +CH$SMILES: CC(=C)Cl +CH$IUPAC: InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3 +CH$LINK: CAS 557-98-2 +CH$LINK: PUBCHEM CID:11203 +AC$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 536 +PK$SPLASH: splash10-002o-9000000000-47ee5923217847ad72ce +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 23.98803 1 0.00000 0.00 - 0.00 + 24.99569 1 0.00000 0.00 - 0.00 + 26.00352 1 0.00000 0.00 - 0.00 + 27.01119 1 0.00000 0.00 - 0.00 + 34.95541 1 0.00000 0.00 - 0.00 + 35.96386 1 0.00000 0.00 - 0.00 + 35.98653 1 0.00000 0.00 - 0.00 + 36.95308 1 0.00000 0.00 - 0.00 + 36.99472 1 0.00000 0.00 - 0.00 + 37.96144 1 0.00000 0.00 - 0.00 + 38.00248 1 0.00000 0.00 - 0.00 + 39.01037 1 0.00000 0.00 - 0.00 + 40.01710 1 0.00000 0.00 - 0.00 + 41.02620 1 0.00000 0.00 - 0.00 + 42.02963 1 0.00000 0.00 - 0.00 + 46.95519 1 0.00000 0.00 - 0.00 + 47.96174 1 0.00000 0.00 - 0.00 + 48.97066 1 0.00000 0.00 - 0.00 + 49.96161 1 0.00000 0.00 - 0.00 + 50.96827 1 0.00000 0.00 - 0.00 + 58.95509 1 0.00000 0.00 - 0.00 + 59.96249 1 0.00000 0.00 - 0.00 + 60.97055 1 0.00000 0.00 - 0.00 + 61.96420 1 0.00000 0.00 - 0.00 + 62.96756 1 0.00000 0.00 - 0.00 + 71.96274 1 0.00000 0.00 - 0.00 + 72.97039 1 0.00000 0.00 - 0.00 + 73.96430 1 0.00000 0.00 - 0.00 + 74.98541 1 0.00000 0.00 - 0.00 + 75.99474 1 0.00000 0.00 - 0.00 + 76.99564 1 0.00000 0.00 - 0.00 + 77.99169 1 0.00000 0.00 - 0.00 + 78.99509 1 0.00000 0.00 - 0.00 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 23.98803 358.01 1 + 24.99569 1836.15 8 + 26.00352 5872.39 25 + 27.01119 4309.26 18 + 34.95541 4988.99 21 + 35.96386 2561.90 11 + 35.98653 4473.36 19 + 36.95308 1797.35 7 + 36.99472 23074.42 101 + 37.96144 909.18 3 + 38.00248 33662.14 147 + 39.01037 139110.43 610 + 40.01710 16390.15 71 + 41.02620 227585.79 999 + 42.02963 7576.86 33 + 46.95519 1870.73 8 + 47.96174 645.51 2 + 48.97066 5296.98 23 + 49.96161 279.09 1 + 50.96827 1620.86 7 + 58.95509 367.96 1 + 59.96249 3396.04 14 + 60.97055 13718.10 60 + 61.96420 1392.42 6 + 62.96756 4236.55 18 + 71.96274 703.77 3 + 72.97039 2147.42 9 + 73.96430 182.51 0 + 74.98541 3299.07 14 + 75.99474 99053.19 434 + 76.99564 3655.35 16 + 77.99169 30924.76 135 + 78.99509 953.98 4 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__2_METHYLBUTANE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__2_METHYLBUTANE.txt new file mode 100644 index 00000000000..c97a3f98d15 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__2_METHYLBUTANE.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__2_METHYLBUTANE +RECORD_TITLE: 2-methylbutane, i-pentane; 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$NAME: 2-methylbutane, i-pentane +CH$NAME: 2-methylbutane +CH$COMPOUND_CLASS: CH +CH$FORMULA: C5H12 +CH$EXACT_MASS: 72.09390 +CH$SMILES: CCC(C)C +CH$IUPAC: InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3 +CH$LINK: CAS 78-78-4 +CH$LINK: PUBCHEM CID:6556 +AC$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 490 +PK$SPLASH: splash10-0006-9000000000-559f2558d00f1f5bbff7 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 25.00737 1 25.00728 -3.74 HC2+ 1.00 + 26.01542 1 26.01510 -12.24 H2C2+ 0.98 + 27.02331 1 27.02293 -14.19 H3C2+ 1.00 + 28.03006 1 28.02920 -30.56 H2[2H]C2+ 0.01 + 28.03006 2 28.03075 24.67 H4C2+ 0.98 + 29.03910 1 29.03858 -18.02 H5C2+ 0.99 + 30.04259 1 30.04193 -21.92 H5C[13C]+ 1.00 + 37.00796 1 37.00728 -18.47 HC3+ 0.97 + 38.01565 1 38.01510 -14.43 H2C3+ 0.97 + 39.02354 1 39.02293 -15.72 H3C3+ 0.97 + 40.03064 1 40.03075 2.79 H4C3+ 0.97 + 41.03938 1 41.03858 -19.58 H5C3+ 0.97 + 43.05491 1 43.05423 -15.87 H7C3+ 1.00 + 44.05843 1 44.05758 -19.26 H7C2[13C]+ 1.00 + 50.01571 1 50.01510 -12.17 H2C4+ 0.96 + 51.02325 1 51.02293 -6.34 H3C4+ 0.96 + 52.03051 1 52.03075 4.64 H4C4+ 0.96 + 53.03916 1 53.03858 -11.00 H5C4+ 0.96 + 54.04605 1 54.04640 6.51 H6C4+ 0.96 + 55.05491 1 55.05423 -12.41 H7C4+ 0.96 + 56.06272 1 56.06205 -11.92 H8C4+ 0.96 + 57.07054 1 57.06988 -11.62 H9C4+ 1.00 + 58.07397 1 58.07323 -12.72 H9C3[13C]+ 1.00 + 59.07796 1 59.07659 -23.25 H9C2[13C]2+ 1.00 + 60.00224 1 59.99945 -46.47 C5+ 1.00 + 61.00761 1 61.00728 -5.47 HC5+ 1.00 + 62.01565 1 62.01510 -8.84 H2C5+ 0.95 + 63.02301 1 63.02293 -1.32 H3C5+ 0.95 + 65.03892 1 65.03858 -5.28 H5C5+ 1.00 + 66.04640 1 66.04640 0.02 H6C5+ 1.00 + 67.05467 1 67.05423 -6.61 H7C5+ 1.00 + 68.06186 1 68.05758 -62.86 H7C4[13C]+ 0.29 + 68.06186 2 68.06205 2.82 H8C5+ 1.00 + 69.06991 1 69.06988 -0.48 H9C5+ 1.00 + 70.07807 1 70.07770 -5.26 H10C5+ 0.95 + 71.08622 1 71.08553 -9.75 H11C5+ 0.95 + 72.09391 1 72.09335 -7.74 H12C5+ 0.99 + 73.09757 1 73.09671 -11.81 H12C4[13C]+ 1.00 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 25.00737 160.57 0 + 26.01542 6402.44 20 + 27.02331 74371.15 235 + 28.03006 6566.07 20 + 29.03910 91065.20 288 + 30.04259 851.97 2 + 33.02306 33.82 0 + 37.00796 2339.86 7 + 38.01565 6387.01 20 + 39.02354 67897.00 215 + 40.03064 10207.54 32 + 41.03938 265502.86 841 + 42.04710 281214.68 890 + 43.05491 315375.94 999 + 44.05843 9798.30 31 + 50.01571 5909.56 18 + 51.02325 6435.62 20 + 52.03051 1689.73 5 + 53.03916 9282.04 29 + 54.04605 1773.28 5 + 55.05491 19517.52 61 + 56.06272 75581.89 239 + 57.07054 210794.84 667 + 58.07397 9110.84 28 + 59.07796 107.26 0 + 60.00224 30.96 0 + 61.00761 308.11 0 + 62.01565 611.63 1 + 63.02301 588.71 1 + 65.03892 514.13 1 + 66.04640 99.92 0 + 67.05467 574.14 1 + 68.06186 129.67 0 + 69.06991 294.36 0 + 70.07807 609.97 1 + 71.08622 8342.84 26 + 72.09391 33421.24 105 + 73.09757 1797.49 5 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__3_CHLORO_1_PROPENE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__3_CHLORO_1_PROPENE.txt new file mode 100644 index 00000000000..c81a2eaec9c --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__3_CHLORO_1_PROPENE.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__3_CHLORO_1_PROPENE +RECORD_TITLE: 3-chloro-1-propene; 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$NAME: 3-chloro-1-propene +CH$COMPOUND_CLASS: VSLS - Cl +CH$FORMULA: C3H5Cl +CH$EXACT_MASS: 76.00798 +CH$SMILES: C=CCCl +CH$IUPAC: InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2 +CH$LINK: CAS 107-05-1 +CH$LINK: PUBCHEM CID:7850 +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$CHROMATOGRAPHY: KOVATS_RTI 620 +PK$SPLASH: splash10-000f-9000000000-c20f717c64429346bc19 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 49.98727 1 49.99178 90.21 H3CCl+ 0.76 + 59.98421 1 59.97613 -134.72 HC2Cl+ 1.00 + 60.99137 1 60.98395 -121.59 H2C2Cl+ 0.94 + 61.98354 1 61.97318 -167.16 HC2[37Cl]+ 0.95 + 61.98354 2 61.99178 132.93 H3C2Cl+ 1.00 + 62.98838 1 62.98100 -117.10 H2C2[37Cl]+ 1.00 + 70.97323 1 70.96830 -69.40 C3Cl+ 1.00 + 71.98146 1 71.97613 -74.06 HC3Cl+ 0.96 + 72.98916 1 72.98395 -71.32 H2C3Cl+ 0.76 + 73.98820 1 73.97318 -203.02 HC3[37Cl]+ 1.00 + 73.98820 2 73.99178 48.38 H3C3Cl+ 1.00 + 75.00437 1 74.99960 -63.54 H4C3Cl+ 1.00 + 76.01256 1 76.00296 -126.31 H4C2[13C]Cl+ 0.03 + 76.01256 2 76.00743 -67.50 H5C3Cl+ 1.00 + 77.00875 1 76.99665 -157.07 H4C3[37Cl]+ 1.00 + 77.00875 2 77.01078 26.41 H5C2[13C]Cl+ 0.59 + 78.00919 1 78.00448 -60.39 H5C3[37Cl]+ 1.00 + 79.01159 1 79.00783 -47.54 H5C2[13C][37Cl]+ 1.00 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 24.01602 153.83 1 + 25.02395 852.36 9 + 26.03154 4240.60 45 + 27.03920 7222.06 77 + 28.02200 5622.84 60 + 34.98227 2711.77 29 + 35.99080 2215.06 23 + 36.01230 1713.89 18 + 36.97958 992.40 10 + 37.02102 8600.00 92 + 37.98756 1027.77 11 + 38.02873 12744.92 137 + 39.03641 64041.29 689 + 40.04325 9303.41 100 + 41.05192 92750.67 999 + 42.05651 4035.98 43 + 46.97947 1033.18 11 + 47.98623 921.23 9 + 48.99463 4074.65 43 + 49.98727 309.30 3 + 50.99176 1350.12 14 + 52.00024 99.62 1 + 55.02746 633.77 6 + 56.03500 934.75 10 + 58.04937 73.10 0 + 59.98421 419.53 4 + 60.99137 1075.31 11 + 61.98354 144.14 1 + 62.98838 256.27 2 + 70.97323 72.22 0 + 71.98146 212.15 2 + 72.98916 660.88 7 + 73.98820 55.31 0 + 75.00437 3400.91 36 + 76.01256 30401.69 327 + 77.00875 1758.03 18 + 78.00919 9669.89 104 + 79.01159 262.01 2 + 101.00155 159.35 1 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__ACETALDEHYDE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__ACETALDEHYDE.txt new file mode 100644 index 00000000000..29bf4dbe455 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__ACETALDEHYDE.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__ACETALDEHYDE +RECORD_TITLE: acetaldehyde; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: acetaldehyde +CH$NAME: ethanal +CH$COMPOUND_CLASS: CH +CH$FORMULA: C2H4O +CH$EXACT_MASS: 44.02621 +CH$SMILES: CC=O +CH$IUPAC: InChI=1S/C2H4O/c1-2-3/h2H,1H3 +CH$LINK: CAS 75-07-0 +CH$LINK: PUBCHEM CID:177 +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$CHROMATOGRAPHY: KOVATS_RTI 723 +PK$SPLASH: splash10-002f-9000000000-6dd885f3fd8853ddf1b5 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 24.00020 1 23.99945 -31.19 C2+ 0.98 + 25.00814 1 25.00728 -34.53 HC2+ 0.98 + 26.01599 1 26.01510 -34.15 H2C2+ 0.98 + 27.02378 1 27.02293 -31.58 H3C2+ 0.98 + 29.00321 1 29.00219 -35.13 HCO+ 1.00 + 30.00678 1 30.00555 -41.13 H[13C]O+ 0.92 + 30.00678 2 30.00641 -12.40 HC[17O]+ 0.03 + 30.00678 3 30.00847 56.25 [2H]CO+ 0.01 + 39.99502 1 39.99437 -16.35 C2O+ 0.98 + 41.00289 1 41.00219 -17.05 HC2O+ 0.98 + 42.01073 1 42.01002 -16.99 H2C2O+ 0.98 + 43.01845 1 43.01784 -14.15 H3C2O+ 1.00 + 44.02619 1 44.02412 -47.07 H2[2H]C2O+ 0.00 + 44.02619 2 44.02567 -11.90 H4C2O+ 1.00 + 45.03014 1 45.02902 -24.85 H4C[13C]O+ 1.00 + 45.03014 2 45.02988 -5.71 H4C2[17O]+ 0.02 + 45.03014 3 45.03194 40.04 H3[2H]C2O+ 0.03 + 46.03506 1 46.02991 -111.83 H4C2[18O]+ 1.00 + 46.03506 2 46.03238 -58.31 H4[13C]2O+ 0.11 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 24.00020 2049.67 5 + 24.96997 155.70 0 + 25.00814 8786.83 24 + 25.90674 35.70 0 + 25.97675 411.86 1 + 26.01599 22816.24 63 + 26.98326 355.99 0 + 27.02378 18597.71 52 + 28.00645 13632.14 38 + 28.87563 461.26 1 + 28.96018 6471.13 18 + 29.00321 356726.18 999 + 29.96053 63.23 0 + 30.00678 4444.49 12 + 39.99502 4903.31 13 + 40.96068 144.56 0 + 41.00289 24295.73 68 + 41.83291 100.85 0 + 41.87022 21.61 0 + 41.89658 73.89 0 + 41.95174 746.95 2 + 42.01073 56527.52 158 + 42.84788 178.41 0 + 42.95872 2406.39 6 + 43.01845 186892.43 523 + 43.81464 469.43 1 + 44.02619 337172.24 944 + 45.03014 6835.35 19 + 46.03506 390.20 1 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__BENZENE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__BENZENE.txt new file mode 100644 index 00000000000..01c7315c85e --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__BENZENE.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__BENZENE +RECORD_TITLE: benzene; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: benzene +CH$COMPOUND_CLASS: CH +CH$FORMULA: C6H6 +CH$EXACT_MASS: 78.04695 +CH$SMILES: C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H +CH$LINK: CAS 71-43-2 +CH$LINK: PUBCHEM CID:241 +AC$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 727 +PK$SPLASH: splash10-004i-9000000000-aaf30c6e94ca9e65acdf +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01506 1 26.01510 1.59 H2C2+ 1.00 + 27.02280 1 27.02293 4.68 H3C2+ 1.00 + 35.99943 1 35.99945 0.60 C3+ 1.00 + 37.00729 1 37.00728 -0.37 HC3+ 1.00 + 38.01512 1 38.01510 -0.49 H2C3+ 1.00 + 39.02296 1 39.02293 -0.86 H3C3+ 1.00 + 40.02778 1 40.02628 -37.44 H3C2[13C]+ 1.00 + 47.99884 1 47.99945 12.74 C4+ 1.00 + 49.00674 1 49.00728 10.95 HC4+ 1.00 + 50.01496 1 50.01510 2.83 H2C4+ 0.96 + 51.02258 1 51.02293 6.79 H3C4+ 0.96 + 52.03045 1 52.03075 5.80 H4C4+ 1.00 + 53.03454 1 53.03411 -8.18 H4C3[13C]+ 1.00 + 59.99831 1 59.99945 19.02 C5+ 1.00 + 61.00636 1 61.00728 15.02 HC5+ 1.00 + 63.02205 1 63.02293 13.91 H3C5+ 1.00 + 64.02540 1 64.02628 13.77 H3C4[13C]+ 1.00 + 71.99894 1 71.99945 7.10 C6+ 1.00 + 73.00665 1 73.00728 8.58 HC6+ 1.00 + 74.01434 1 74.01510 10.29 H2C6+ 0.94 + 75.02146 1 75.02293 19.55 H3C6+ 1.00 + 76.03006 1 76.03075 9.10 H4C6+ 0.94 + 77.03802 1 77.03858 7.22 H5C6+ 0.94 + 78.04596 1 78.04640 5.66 H6C6+ 1.00 + 79.04922 1 79.04976 6.79 H6C5[13C]+ 1.00 + 80.05333 1 80.05311 -2.73 H6C4[13C]2+ 1.00 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 26.01506 4445.92 2 + 27.02280 9938.53 6 + 35.99943 1923.10 1 + 37.00729 19552.19 12 + 38.01512 28948.67 18 + 39.02296 91733.25 58 + 40.02778 2713.29 1 + 47.99884 2148.87 1 + 49.00674 23861.97 15 + 50.01496 182203.56 116 + 51.02258 202741.74 129 + 52.03045 218071.10 139 + 53.03454 9038.93 5 + 59.99831 2180.20 1 + 61.00636 8300.27 5 + 63.02205 41807.89 26 + 64.02540 2237.46 1 + 71.99894 2030.43 1 + 73.00665 23985.67 15 + 74.01434 75102.82 47 + 75.02146 26801.95 17 + 76.03006 80652.51 51 + 77.03802 393521.62 251 + 78.04596 1565513.78 999 + 79.04922 101540.73 64 + 80.05333 2843.64 1 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__BROMOFLUOROMETHANE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__BROMOFLUOROMETHANE.txt new file mode 100644 index 00000000000..e39ea28af93 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__BROMOFLUOROMETHANE.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__BROMOFLUOROMETHANE +RECORD_TITLE: Bromofluoromethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.12 +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$NAME: Bromofluoromethane +CH$NAME: Mr_Bofur +CH$NAME: bromofluoromethane +CH$COMPOUND_CLASS: Other +CH$FORMULA: CH2BrF +CH$EXACT_MASS: 111.93239 +CH$SMILES: C(F)Br +CH$IUPAC: InChI=1S/CH2BrF/c2-1-3/h1H2 +CH$LINK: CAS 373-52-4 +CH$LINK: PUBCHEM CID:61108 +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 488 +PK$SPLASH: splash10-03di-7900000000-b3072ff25ef9e05e8b9a +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99835 1 30.99785 -15.98 CF+ 0.99 + 33.01399 1 33.01350 -14.70 H2CF+ 1.00 + 34.01756 1 34.01686 -20.59 H2[13C]F+ 1.00 + 40.45682 1 0.00000 0.00 - 1.00 + 45.96331 1 0.00000 0.00 - 1.00 + 46.46717 1 0.00000 0.00 - 1.00 + 46.96369 1 0.00000 0.00 - 1.00 + 47.46637 1 0.00000 0.00 - 1.00 + 54.95862 1 0.00000 0.00 - 1.00 + 55.95695 1 0.00000 0.00 - 1.00 + 78.91642 1 78.91779 17.35 Br+ 1.00 + 79.92463 1 79.92561 12.31 HBr+ 0.99 + 80.91444 1 80.91574 16.08 [81Br]+ 0.98 + 81.92264 1 81.92357 11.31 H[81Br]+ 1.00 + 90.91744 1 90.91779 3.84 CBr+ 0.58 + 91.92461 1 91.92114 -37.71 [13C]Br+ 0.04 + 91.92461 2 91.92561 10.92 HCBr+ 1.00 + 92.92859 1 0.00000 0.00 - 1.00 + 93.92411 1 93.92357 -5.79 HC[81Br]+ 0.97 + 94.93101 1 0.00000 0.00 - 1.00 + 95.93455 1 0.00000 0.00 - 1.00 + 109.91615 1 109.91619 0.38 CFBr+ 0.51 + 110.92448 1 110.92402 -4.17 HCFBr+ 0.51 + 111.93263 1 111.93184 -7.04 H2CFBr+ 0.99 + 112.92847 1 0.00000 0.00 - 1.00 + 113.93042 1 113.92979 -5.49 H2CF[81Br]+ 0.99 + 114.93388 1 114.93315 -6.36 H2[13C]F[81Br]+ 1.00 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 30.99835 4921.79 61 + 33.01399 49433.40 617 + 34.01756 462.60 5 + 40.45682 43.21 0 + 45.96331 26.38 0 + 46.46717 195.60 2 + 46.96369 40.12 0 + 47.46637 181.05 2 + 54.95862 132.27 1 + 55.95695 115.33 1 + 78.91642 16244.23 202 + 79.92463 1306.03 16 + 80.91444 16350.20 204 + 81.92264 1245.96 15 + 90.91744 8595.53 107 + 91.92461 1397.17 17 + 92.92859 23717.37 296 + 93.92411 1453.04 18 + 94.93101 16945.78 211 + 95.93455 133.70 1 + 109.91615 95.08 1 + 110.92448 866.25 10 + 111.93263 80017.44 999 + 112.92847 1532.04 19 + 113.93042 77839.48 971 + 114.93388 721.14 9 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__C6F14.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__C6F14.txt new file mode 100644 index 00000000000..02389980b19 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__C6F14.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__C6F14 +RECORD_TITLE: 1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane; 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$NAME: 1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane +CH$NAME: C6F14 +CH$NAME: perfluorohexane +CH$NAME: tetradecafluorohexane +CH$COMPOUND_CLASS: PFC +CH$FORMULA: C6F14 +CH$EXACT_MASS: 337.97764 +CH$SMILES: C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20 +CH$LINK: CAS 355-42-0 +CH$LINK: PUBCHEM CID:9639 +AC$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 540 +PK$SPLASH: splash10-014i-9510000000-d81208834d898283cf9e +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99757 1 30.99785 9.18 CF+ 1.00 + 80.99430 1 80.99466 4.46 C2F3+ 1.00 + 92.99346 1 92.99466 12.91 C3F3+ 1.00 + 99.99178 1 99.99306 12.84 C2F4+ 0.98 + 111.99047 1 111.99306 23.16 C3F4+ 1.00 + 118.99007 1 118.99147 11.74 C2F5+ 0.99 + 119.99487 1 119.99482 -0.40 C[13C]F5+ 1.00 + 130.99048 1 130.99147 7.54 C3F5+ 1.00 + 131.99373 1 131.99482 8.27 C2[13C]F5+ 1.00 + 149.98926 1 149.98987 4.07 C3F6+ 1.00 + 168.98719 1 168.98827 6.41 C3F7+ 0.99 + 169.99009 1 169.99163 9.05 C2[13C]F7+ 1.00 + 180.98723 1 180.98827 5.77 C4F7+ 0.98 + 181.99044 1 181.99163 6.53 C3[13C]F7+ 1.00 + 199.98333 1 199.98668 16.73 C4F8+ 1.00 + 218.98373 1 218.98508 6.16 C4F9+ 1.00 + 219.98232 1 219.98843 27.80 C3[13C]F9+ 0.63 + 230.98333 1 230.98508 7.58 C5F9+ 0.95 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 30.99757 431.96 15 + 68.99356 27516.22 999 + 80.99430 57.79 2 + 92.99346 548.40 19 + 99.99178 1773.80 64 + 111.99047 185.32 6 + 118.99007 4774.45 173 + 119.99487 57.49 2 + 130.99048 5134.69 186 + 131.99373 160.35 5 + 149.98926 335.28 12 + 168.98719 5946.05 215 + 169.99009 113.80 4 + 180.98723 1456.23 52 + 181.99044 33.85 1 + 199.98333 94.60 3 + 218.98373 2030.12 73 + 219.98232 147.19 5 + 230.98333 1996.07 72 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CBRCLCF2.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CBRCLCF2.txt new file mode 100644 index 00000000000..73294ead207 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CBRCLCF2.txt @@ -0,0 +1,186 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CBRCLCF2 +RECORD_TITLE: 1-Bromo-1-chloro-2,2-difluoroethene; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.12 +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$NAME: 1-Bromo-1-chloro-2,2-difluoroethene +CH$NAME: BCDFE +CH$NAME: CBrClCF2 +CH$NAME: Mr_Bifur +CH$COMPOUND_CLASS: Halon +CH$FORMULA: C2BrClF2 +CH$EXACT_MASS: 175.88400 +CH$SMILES: C(=C(Cl)Br)(F)F +CH$IUPAC: InChI=1S/C2BrClF2/c3-1(4)2(5)6 +CH$LINK: CAS 758-24-7 +CH$LINK: PUBCHEM CID:12963 +SP$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$CHROMATOGRAPHY: KOVATS_RTI 528 +PK$SPLASH: splash10-004i-5900000000-59649a1359340059d1f6 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 23.99937 1 23.99945 3.39 C2+ 1.00 + 30.99815 1 30.99785 -9.53 CF+ 0.99 + 34.96774 1 34.96830 16.13 Cl+ 1.00 + 36.96459 1 36.96535 20.67 [37Cl]+ 0.98 + 42.99802 1 42.99785 -3.85 C2F+ 0.98 + 46.96847 1 46.96830 -3.53 CCl+ 0.99 + 47.96986 1 47.97166 37.50 [13C]Cl+ 1.00 + 48.96546 1 48.96535 -2.16 C[37Cl]+ 1.00 + 49.99542 1 49.99626 16.76 CF2+ 0.99 + 58.96752 1 58.96830 13.30 C2Cl+ 0.89 + 60.96774 1 60.96535 -39.14 C2[37Cl]+ 1.00 + 61.99564 1 61.99626 9.96 C2F2+ 0.98 + 65.96631 1 65.96671 6.02 CFCl+ 0.96 + 67.96337 1 67.96376 5.70 CF[37Cl]+ 1.00 + 70.45749 1 0.00000 0.00 - 1.00 + 77.96612 1 77.96671 7.53 C2FCl+ 0.98 + 78.91597 1 78.91779 23.05 Br+ 1.00 + 79.96334 1 79.96376 5.22 C2F[37Cl]+ 0.99 + 80.91397 1 80.91574 21.89 [81Br]+ 1.00 + 84.96423 1 84.96511 10.36 CF2Cl+ 0.98 + 86.96069 1 86.96216 16.91 CF2[37Cl]+ 1.00 + 87.94244 1 0.00000 0.00 - 1.00 + 88.94132 1 0.00000 0.00 - 1.00 + 89.44078 1 0.00000 0.00 - 1.00 + 89.94034 1 0.00000 0.00 - 1.00 + 90.91719 1 90.91779 6.59 CBr+ 1.00 + 91.91959 1 91.92114 16.90 [13C]Br+ 1.00 + 92.91522 1 92.91574 5.61 C[81Br]+ 0.99 + 93.91997 1 93.91910 -9.31 [13C][81Br]+ 1.00 + 96.96507 1 96.96511 0.42 C2F2Cl+ 1.00 + 97.96763 1 97.96847 8.53 C[13C]F2Cl+ 1.00 + 98.96216 1 98.96216 0.00 C2F2[37Cl]+ 1.00 + 99.96608 1 99.96552 -5.65 C[13C]F2[37Cl]+ 1.00 + 102.91723 1 102.91779 5.43 C2Br+ 1.00 + 104.91451 1 104.91574 11.73 C2[81Br]+ 0.95 + 109.91532 1 109.91619 7.94 CFBr+ 1.00 + 111.91379 1 111.91414 3.17 CF[81Br]+ 0.98 + 113.88779 1 0.00000 0.00 - 1.00 + 115.88421 1 0.00000 0.00 - 1.00 + 121.91554 1 121.91619 5.35 C2FBr+ 0.99 + 123.91382 1 123.91414 2.62 C2F[81Br]+ 0.97 + 125.88689 1 125.88664 -1.97 CClBr+ 1.00 + 126.89054 1 126.89000 -4.28 [13C]ClBr+ 1.00 + 127.88461 1 127.88369 -7.18 C[37Cl]Br+ 0.36 + 127.88461 2 127.88459 -0.13 CCl[81Br]+ 1.00 + 128.90389 1 128.91460 83.05 CF2Br+ 0.71 + 129.88178 1 129.88164 -1.05 C[37Cl][81Br]+ 1.00 + 130.90904 1 130.91255 26.79 CF2[81Br]+ 1.00 + 137.88527 1 0.00000 0.00 - 1.00 + 139.88326 1 0.00000 0.00 - 1.00 + 140.91479 1 140.91460 -1.38 C2F2Br+ 0.98 + 141.91192 1 141.91795 42.49 C[13C]F2Br+ 1.00 + 142.91242 1 142.91255 0.89 C2F2[81Br]+ 0.99 + 143.91628 1 143.91590 -2.62 C[13C]F2[81Br]+ 1.00 + 144.88534 1 144.88504 -2.04 CFClBr+ 1.00 + 146.88309 1 146.88209 -6.78 CF[37Cl]Br+ 0.35 + 146.88309 2 146.88300 -0.63 CFCl[81Br]+ 1.00 + 148.88327 1 148.88005 -21.65 CF[37Cl][81Br]+ 1.00 + 156.88619 1 156.88504 -7.30 C2FClBr+ 1.00 + 156.96209 1 0.00000 0.00 - 1.00 + 158.88342 1 158.88209 -8.34 C2F[37Cl]Br+ 0.36 + 158.88342 2 158.88300 -2.66 C2FCl[81Br]+ 1.00 + 158.96234 1 0.00000 0.00 - 1.00 + 160.88169 1 160.88005 -10.21 C2F[37Cl][81Br]+ 1.00 + 175.88510 1 175.88345 -9.39 C2F2ClBr+ 1.00 + 176.88735 1 176.88680 -3.09 C[13C]F2ClBr+ 1.00 + 177.88297 1 177.88050 -13.90 C2F2[37Cl]Br+ 0.37 + 177.88297 2 177.88140 -8.83 C2F2Cl[81Br]+ 1.00 + 178.88597 1 178.88385 -11.84 C[13C]F2[37Cl]Br+ 0.45 + 178.88597 2 178.88475 -6.79 C[13C]F2Cl[81Br]+ 1.00 + 178.97300 1 0.00000 0.00 - 1.00 + 179.87985 1 179.87845 -7.78 C2F2[37Cl][81Br]+ 1.00 + 180.88285 1 180.88180 -5.78 C[13C]F2[37Cl][81Br]+ 1.00 + 180.98106 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 69 +PK$PEAK: m/z int. rel.int. + 23.99937 1208.43 8 + 30.99815 22369.86 154 + 34.96774 3773.01 26 + 36.96459 1232.22 8 + 42.99802 3877.92 26 + 46.96847 28040.53 193 + 47.96986 291.67 2 + 48.96546 8832.95 61 + 49.99542 6199.64 42 + 58.96752 1420.42 9 + 60.96774 274.73 1 + 61.99564 2351.93 16 + 65.96631 1219.34 8 + 67.96337 330.85 2 + 70.45749 73.89 0 + 77.96612 7122.42 49 + 78.91597 13788.78 95 + 79.96334 2251.48 15 + 80.91397 13511.06 93 + 84.96423 329.71 2 + 86.96069 96.35 0 + 87.94244 2236.47 15 + 88.94132 2754.41 19 + 89.44078 46.98 0 + 89.94034 682.98 4 + 90.91719 16076.69 111 + 91.91959 151.95 1 + 92.91522 15954.96 110 + 93.91997 63.03 0 + 96.96507 50851.32 351 + 97.96763 1088.88 7 + 98.96216 16028.84 110 + 99.96608 325.75 2 + 102.91723 734.56 5 + 104.91451 801.14 5 + 109.91532 600.00 4 + 111.91379 607.92 4 + 113.88779 75.96 0 + 115.88421 58.18 0 + 121.91554 2312.85 15 + 123.91382 2310.59 15 + 125.88689 19292.90 133 + 126.89054 192.93 1 + 127.88461 25836.34 178 + 128.90389 485.51 3 + 129.88178 5898.34 40 + 130.90904 195.97 1 + 137.88527 56.00 0 + 139.88326 95.38 0 + 140.91479 5240.62 36 + 141.91192 48.83 0 + 142.91242 5062.95 35 + 143.91628 43.88 0 + 144.88534 395.47 2 + 146.88309 552.93 3 + 148.88327 71.41 0 + 156.88619 1519.20 10 + 156.96209 162.48 1 + 158.88342 2027.88 14 + 158.96234 223.95 1 + 160.88169 424.21 2 + 175.88510 111526.33 771 + 176.88735 2022.59 13 + 177.88297 144468.27 999 + 178.88597 2638.39 18 + 178.97300 249.53 1 + 179.87985 32662.01 225 + 180.88285 601.63 4 + 180.98106 27.84 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CCL4.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CCL4.txt new file mode 100644 index 00000000000..6e68c51af70 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CCL4.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CCL4 +RECORD_TITLE: Carbon tetrachloride; 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: Carbon tetrachloride +CH$NAME: CCl4 +CH$COMPOUND_CLASS: CFC +CH$FORMULA: CCl4 +CH$EXACT_MASS: 151.87541 +CH$SMILES: C(Cl)(Cl)(Cl)Cl +CH$IUPAC: InChI=1S/CCl4/c2-1(3,4)5 +CH$LINK: CAS 56-23-5 +CH$LINK: PUBCHEM CID:5943 +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$CHROMATOGRAPHY: KOVATS_RTI 620 +PK$SPLASH: splash10-014i-2900000000-f46afee386a793701352 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 34.96824 1 34.96830 1.83 Cl+ 1.00 + 36.96524 1 36.96535 3.08 [37Cl]+ 0.96 + 46.96784 1 46.96830 9.88 CCl+ 1.00 + 48.96493 1 48.96535 8.66 C[37Cl]+ 1.00 + 81.93576 1 81.93716 17.05 CCl2+ 1.00 + 83.93320 1 83.93421 11.99 CCl[37Cl]+ 0.99 + 85.93117 1 85.93126 1.01 C[37Cl]2+ 1.00 + 116.90469 1 116.90601 11.29 CCl3+ 1.00 + 117.90776 1 117.90936 13.61 [13C]Cl3+ 1.00 + 118.90178 1 118.90306 10.76 CCl2[37Cl]+ 0.97 + 119.90662 1 119.90641 -1.72 [13C]Cl2[37Cl]+ 1.00 + 120.89858 1 120.90011 12.65 CCl[37Cl]2+ 0.98 + 122.89591 1 122.89716 10.16 C[37Cl]3+ 1.00 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 34.96824 2722.20 93 + 35.97541 1051.69 36 + 36.96524 914.66 31 + 46.96784 3784.50 130 + 48.96493 1192.81 40 + 59.96522 120.66 4 + 81.93576 6160.97 211 + 82.94417 319.25 10 + 83.93320 3956.19 135 + 84.94819 140.23 4 + 85.93117 564.31 19 + 97.93076 134.15 4 + 99.92374 106.78 3 + 116.90469 28974.71 995 + 117.90776 189.53 6 + 118.90178 29078.73 999 + 119.90662 182.03 6 + 120.89858 9220.20 316 + 122.89591 886.67 30 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CF4.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CF4.txt new file mode 100644 index 00000000000..e38394a22d5 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CF4.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CF4 +RECORD_TITLE: perfluoromethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: perfluoromethane +CH$NAME: CF4 +CH$NAME: H-14 +CH$NAME: PFC-14 +CH$COMPOUND_CLASS: PFC +CH$FORMULA: CF4 +CH$EXACT_MASS: 87.99361 +CH$SMILES: C(F)(F)(F)F +CH$IUPAC: InChI=1S/CF4/c2-1(3,4)5 +CH$LINK: CAS 75-73-0 +CH$LINK: PUBCHEM CID:6393 +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$CHROMATOGRAPHY: KOVATS_RTI 32 +PK$SPLASH: splash10-014i-9000000000-eef852173b6b102b0db7 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99714 1 30.99785 23.05 CF+ 1.00 + 37.99517 1 37.99626 28.63 F2+ 1.00 + 49.99435 1 49.99626 38.16 CF2+ 1.00 + 50.99751 1 50.99961 41.23 [13C]F2+ 1.00 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 30.99714 8440.57 8 + 37.99517 315.85 0 + 49.99435 70493.12 67 + 50.99751 548.66 0 + 51.99708 608.68 0 + 68.99155 1037034.67 999 + 69.99464 12155.01 11 + 70.99442 301.87 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_11.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_11.txt new file mode 100644 index 00000000000..9a942d6fbdb --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_11.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CFC_11 +RECORD_TITLE: Fluorotrichloromethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: Fluorotrichloromethane +CH$NAME: CFC-11 +CH$COMPOUND_CLASS: CFC +CH$FORMULA: CCl3F +CH$EXACT_MASS: 135.90496 +CH$SMILES: C(F)(Cl)(Cl)Cl +CH$IUPAC: InChI=1S/CCl3F/c2-1(3,4)5 +CH$LINK: CAS 75-69-4 +CH$LINK: PUBCHEM CID:6389 +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$CHROMATOGRAPHY: KOVATS_RTI 481 +PK$SPLASH: splash10-0udi-1900000000-e21428fc76a80f94ea4a +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99772 1 30.99785 4.34 CF+ 0.99 + 34.96811 1 34.96830 5.55 Cl+ 1.00 + 36.96515 1 36.96535 5.52 [37Cl]+ 0.95 + 46.96785 1 46.96830 9.67 CCl+ 1.00 + 47.96947 1 47.97166 45.63 [13C]Cl+ 0.76 + 48.96478 1 48.96535 11.72 C[37Cl]+ 0.96 + 49.96891 1 49.96871 -4.03 [13C][37Cl]+ 1.00 + 81.93608 1 81.93716 13.14 CCl2+ 1.00 + 82.93968 1 82.94051 10.03 [13C]Cl2+ 1.00 + 83.93298 1 83.93421 14.62 CCl[37Cl]+ 0.98 + 84.93848 1 84.93756 -10.81 [13C]Cl[37Cl]+ 1.00 + 85.92981 1 85.93126 16.83 C[37Cl]2+ 0.98 + 100.93457 1 100.93556 9.81 CFCl2+ 1.00 + 101.93756 1 101.93891 13.29 [13C]FCl2+ 1.00 + 102.93166 1 102.93261 9.23 CFCl[37Cl]+ 0.97 + 103.93436 1 103.93596 15.44 [13C]FCl[37Cl]+ 1.00 + 104.92848 1 104.92966 11.24 CF[37Cl]2+ 1.00 + 105.93220 1 105.93301 7.69 [13C]F[37Cl]2+ 0.92 + 116.90474 1 116.90601 10.86 CCl3+ 1.00 + 117.90611 1 117.90936 27.60 [13C]Cl3+ 1.00 + 118.90167 1 118.90306 11.69 CCl2[37Cl]+ 0.98 + 119.90699 1 119.90641 -4.80 [13C]Cl2[37Cl]+ 1.00 + 120.89847 1 120.90011 13.56 CCl[37Cl]2+ 1.00 + 122.89504 1 122.89716 17.24 C[37Cl]3+ 1.00 + 135.90486 1 135.90441 -3.29 CFCl3+ 0.90 + 137.90659 1 137.90146 -37.18 CFCl2[37Cl]+ 1.00 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 30.99772 22245.79 24 + 34.96811 34532.91 37 + 35.97570 1504.74 1 + 36.96515 11750.29 12 + 37.97253 421.93 0 + 46.96785 45326.75 49 + 47.96947 676.30 0 + 48.96478 15441.67 16 + 49.96891 161.00 0 + 53.96891 75.41 0 + 65.96571 86100.78 93 + 66.97026 1272.45 1 + 67.96268 28528.39 30 + 81.93608 29713.56 32 + 82.93968 309.56 0 + 83.93298 19743.08 21 + 84.93848 141.56 0 + 85.92981 3130.80 3 + 100.93457 922655.91 999 + 101.93756 9555.61 10 + 102.93166 620557.75 671 + 103.93436 6279.69 6 + 104.92848 96077.16 104 + 105.93220 1170.79 1 + 116.90474 18917.33 20 + 117.90611 95.55 0 + 118.90167 18600.24 20 + 119.90699 173.54 0 + 120.89847 5861.24 6 + 122.89504 594.23 0 + 135.90486 49.59 0 + 137.90659 38.27 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_113.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_113.txt new file mode 100644 index 00000000000..f4a2740f541 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_113.txt @@ -0,0 +1,170 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CFC_113 +RECORD_TITLE: 1,1,2-Trichloro-1,2,2-trifluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: 1,1,2-Trichloro-1,2,2-trifluoroethane +CH$NAME: CFC-113 +CH$COMPOUND_CLASS: CFC +CH$FORMULA: C2Cl3F3 +CH$EXACT_MASS: 185.90177 +CH$SMILES: C(C(F)(Cl)Cl)(F)(F)Cl +CH$IUPAC: InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8 +CH$LINK: CAS 76-13-1 +CH$LINK: PUBCHEM CID:6428 +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$CHROMATOGRAPHY: KOVATS_RTI 576 +PK$SPLASH: splash10-0udi-2900000000-5fbf17e3d39862d97c0c +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99776 1 30.99785 3.05 CF+ 0.99 + 34.96823 1 34.96830 2.12 Cl+ 1.00 + 36.96517 1 36.96535 4.98 [37Cl]+ 0.96 + 46.96792 1 46.96830 8.18 CCl+ 0.96 + 48.96512 1 48.96535 4.78 C[37Cl]+ 1.00 + 49.99661 1 49.99626 -7.05 CF2+ 0.99 + 58.96852 1 58.96830 -3.66 C2Cl+ 1.00 + 60.97668 1 60.96535 -185.74 C2[37Cl]+ 0.80 + 61.99601 1 61.99626 4.00 C2F2+ 1.00 + 65.96577 1 65.96671 14.21 CFCl+ 1.00 + 66.96631 1 66.97006 56.03 [13C]FCl+ 0.32 + 67.96273 1 67.96376 15.11 CF[37Cl]+ 0.96 + 68.99378 1 68.99466 12.77 CF3+ 1.00 + 69.93650 1 69.93716 9.39 Cl2+ 0.88 + 71.93264 1 71.93421 21.78 Cl[37Cl]+ 1.00 + 77.96574 1 77.96671 12.41 C2FCl+ 0.97 + 78.97571 1 78.97006 -71.51 C[13C]FCl+ 0.99 + 79.96381 1 79.96376 -0.66 C2F[37Cl]+ 1.00 + 80.99082 1 80.99466 47.42 C2F3+ 1.00 + 81.93594 1 81.93716 14.85 CCl2+ 0.94 + 83.93343 1 83.93421 9.25 CCl[37Cl]+ 1.00 + 84.96406 1 84.96511 12.36 CF2Cl+ 1.00 + 85.94995 1 85.93126 -217.49 C[37Cl]2+ 1.00 + 85.94995 2 85.96847 215.42 [13C]F2Cl+ 1.00 + 86.96100 1 86.96216 13.34 CF2[37Cl]+ 1.00 + 87.96491 1 87.96552 6.88 [13C]F2[37Cl]+ 1.00 + 93.93610 1 93.93716 11.25 C2Cl2+ 0.96 + 95.93517 1 95.93421 -10.04 C2Cl[37Cl]+ 0.91 + 96.96430 1 96.96511 8.36 C2F2Cl+ 1.00 + 98.96145 1 98.96216 7.18 C2F2[37Cl]+ 0.96 + 100.93466 1 100.93556 8.92 CFCl2+ 1.00 + 101.93762 1 101.93891 12.70 [13C]FCl2+ 1.00 + 102.93166 1 102.93261 9.23 CFCl[37Cl]+ 0.99 + 103.93516 1 103.93596 7.74 [13C]FCl[37Cl]+ 1.00 + 104.92843 1 104.92966 11.72 CF[37Cl]2+ 1.00 + 105.93181 1 105.93301 11.37 [13C]F[37Cl]2+ 1.00 + 112.93534 1 112.93556 1.95 C2FCl2+ 0.93 + 114.93302 1 114.93261 -3.57 C2FCl[37Cl]+ 0.96 + 115.96242 1 115.96351 9.43 C2F3Cl+ 1.00 + 116.90516 1 116.90601 7.27 CCl3+ 1.00 + 116.97051 1 116.96687 -31.13 C[13C]F3Cl+ 0.45 + 117.95914 1 117.96056 12.07 C2F3[37Cl]+ 1.00 + 118.90194 1 118.90306 9.41 CCl2[37Cl]+ 0.95 + 120.89878 1 120.90011 11.00 CCl[37Cl]2+ 1.00 + 122.89761 1 122.89716 -3.67 C[37Cl]3+ 1.00 + 131.93317 1 131.93396 6.01 C2F2Cl2+ 0.98 + 132.94070 1 132.93732 -25.44 C[13C]F2Cl2+ 1.00 + 133.92978 1 133.93101 9.21 C2F2Cl[37Cl]+ 0.98 + 135.92702 1 135.92806 7.67 C2F2[37Cl]2+ 1.00 + 147.90268 1 147.90441 11.72 C2FCl3+ 1.00 + 149.89817 1 149.90146 21.97 C2FCl2[37Cl]+ 0.92 + 150.93206 1 150.93237 2.03 C2F3Cl2+ 0.99 + 151.93457 1 151.93572 7.58 C[13C]F3Cl2+ 1.00 + 152.92898 1 152.92942 2.85 C2F3Cl[37Cl]+ 1.00 + 153.93189 1 153.93277 5.72 C[13C]F3Cl[37Cl]+ 1.00 + 154.92552 1 154.92647 6.11 C2F3[37Cl]2+ 1.00 + 155.92789 1 155.92982 12.38 C[13C]F3[37Cl]2+ 1.00 + 166.90199 1 166.90282 4.95 C2F2Cl3+ 0.96 + 168.89811 1 168.89987 10.40 C2F2Cl2[37Cl]+ 0.91 + 170.89678 1 170.89692 0.79 C2F2Cl[37Cl]2+ 1.00 + 185.89801 1 185.90122 17.26 C2F3Cl3+ 1.00 + 187.90025 1 187.89827 -10.54 C2F3Cl2[37Cl]+ 0.80 +PK$NUM_PEAK: 68 +PK$PEAK: m/z int. rel.int. + 30.99776 18811.80 58 + 34.96823 6378.53 19 + 36.96517 2154.21 6 + 46.96792 17250.23 53 + 47.96677 441.84 1 + 48.96512 4929.41 15 + 49.99661 7069.58 21 + 55.99453 593.35 1 + 57.98253 351.30 1 + 58.96852 1029.86 3 + 60.97668 450.08 1 + 61.99601 1959.99 6 + 65.96577 33929.69 104 + 66.96631 1242.96 3 + 67.96273 11761.85 36 + 68.99378 1657.09 5 + 69.93650 381.13 1 + 69.99605 198.10 0 + 71.93264 168.23 0 + 73.94753 60.27 0 + 74.94925 63.68 0 + 77.96574 5333.34 16 + 78.97571 116.85 0 + 79.96381 1495.17 4 + 80.99082 1993.56 6 + 81.93594 10409.25 32 + 83.93343 5883.77 18 + 84.96406 118136.52 364 + 85.94995 951.52 2 + 86.96100 37741.17 116 + 87.96491 302.83 0 + 93.93610 653.38 2 + 95.93517 442.30 1 + 96.96430 2263.06 6 + 98.96145 760.92 2 + 100.93466 323414.55 999 + 101.93762 2900.34 8 + 102.93166 209524.60 647 + 103.93516 2000.85 6 + 104.92843 32507.67 100 + 105.93181 231.56 0 + 112.93534 861.98 2 + 114.93302 532.34 1 + 115.96242 25042.18 77 + 116.90516 10990.27 33 + 116.97051 1255.42 3 + 117.95914 7916.07 24 + 118.90194 11139.90 34 + 118.98462 235.41 0 + 120.89878 3099.56 9 + 122.89761 335.52 1 + 131.93317 6782.92 20 + 132.94070 57.70 0 + 133.92978 4329.96 13 + 135.92702 684.16 2 + 147.90268 137.83 0 + 149.89817 156.68 0 + 150.93206 302207.42 933 + 151.93457 5374.82 16 + 152.92898 191568.11 591 + 153.93189 3780.34 11 + 154.92552 28618.92 88 + 155.92789 420.09 1 + 166.90199 1576.16 4 + 168.89811 1594.77 4 + 170.89678 267.72 0 + 185.89801 76.84 0 + 187.90025 122.53 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_114.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_114.txt new file mode 100644 index 00000000000..ab71668e624 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_114.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CFC_114 +RECORD_TITLE: 1,2-Dichlorotetrafluoroethane; 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-Dichlorotetrafluoroethane +CH$NAME: CFC-114 +CH$COMPOUND_CLASS: CFC +CH$FORMULA: C2Cl2F4 +CH$EXACT_MASS: 169.93132 +CH$SMILES: C(C(F)(F)Cl)(F)(F)Cl +CH$IUPAC: InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8 +CH$LINK: CAS 76-14-2 +CH$LINK: PUBCHEM CID:6429 +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$CHROMATOGRAPHY: KOVATS_RTI 444 +PK$SPLASH: splash10-001i-9700000000-adedbae52d6b0aac7a64 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99757 1 30.99785 9.18 CF+ 0.99 + 34.96809 1 34.96830 6.12 Cl+ 1.00 + 36.96513 1 36.96535 6.06 [37Cl]+ 0.99 + 42.99774 1 42.99785 2.66 C2F+ 1.00 + 46.96788 1 46.96830 9.03 CCl+ 0.99 + 48.96479 1 48.96535 11.52 C[37Cl]+ 1.00 + 49.99545 1 49.99626 16.16 CF2+ 0.99 + 58.97193 1 58.96830 -61.48 C2Cl+ 0.76 + 61.99540 1 61.99626 13.84 C2F2+ 1.00 + 65.96567 1 65.96671 15.72 CFCl+ 0.98 + 67.96241 1 67.96376 19.82 CF[37Cl]+ 1.00 + 68.99347 1 68.99466 17.26 CF3+ 1.00 + 69.99783 1 69.99802 2.65 [13C]F3+ 0.86 + 77.96424 1 77.96671 31.65 C2FCl+ 0.93 + 79.96047 1 79.96376 41.11 C2F[37Cl]+ 1.00 + 80.99366 1 80.99466 12.36 C2F3+ 1.00 + 81.93517 1 81.93716 24.25 CCl2+ 0.77 + 83.93258 1 83.93421 19.38 CCl[37Cl]+ 1.00 + 96.96577 1 96.96511 -6.80 C2F2Cl+ 0.76 + 99.99152 1 99.99306 15.44 C2F4+ 0.98 + 100.93395 1 100.93556 15.95 CFCl2+ 1.00 + 101.93707 1 101.93891 18.10 [13C]FCl2+ 1.00 + 102.93121 1 102.93261 13.60 CFCl[37Cl]+ 0.98 + 104.92784 1 104.92966 17.34 CF[37Cl]2+ 1.00 + 115.96168 1 115.96351 15.81 C2F3Cl+ 0.96 + 117.95886 1 117.96056 14.44 C2F3[37Cl]+ 1.00 + 131.93044 1 131.93396 26.70 C2F2Cl2+ 0.81 + 133.92822 1 133.93101 20.85 C2F2Cl[37Cl]+ 1.00 + 134.96080 1 134.96192 8.27 C2F4Cl+ 1.00 + 135.96392 1 135.96527 9.94 C[13C]F4Cl+ 1.00 + 136.95780 1 136.95897 8.52 C2F4[37Cl]+ 1.00 + 137.96030 1 137.96232 14.65 C[13C]F4[37Cl]+ 1.00 + 150.93134 1 150.93237 6.80 C2F3Cl2+ 0.95 + 152.92788 1 152.92942 10.05 C2F3Cl[37Cl]+ 1.00 + 154.92505 1 154.92647 9.14 C2F3[37Cl]2+ 1.00 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 30.99757 5184.55 50 + 34.96809 1257.47 12 + 36.96513 409.96 4 + 42.99774 219.72 2 + 46.96788 1914.58 18 + 48.96479 604.33 5 + 49.99545 5512.85 54 + 57.98066 245.55 2 + 58.97193 131.56 1 + 61.99540 306.64 3 + 65.96567 4609.75 45 + 67.96241 1412.68 13 + 68.99347 6789.80 66 + 69.99783 88.72 0 + 77.96424 365.62 3 + 79.96047 81.74 0 + 80.99366 179.17 1 + 81.93517 402.97 3 + 83.93258 137.76 1 + 84.96381 101970.49 999 + 85.96729 1007.90 9 + 86.96075 32972.58 323 + 87.96358 292.24 2 + 96.96577 86.00 0 + 99.99152 7238.13 70 + 100.93395 16714.67 163 + 101.93707 86.96 0 + 102.93121 10878.78 106 + 104.92784 1659.60 16 + 115.96168 1875.86 18 + 117.95886 541.87 5 + 131.93044 60.87 0 + 133.92822 20.12 0 + 134.96080 83034.09 813 + 135.96392 1704.15 16 + 136.95780 26511.17 259 + 137.96030 488.75 4 + 150.93134 4278.92 41 + 152.92788 2585.45 25 + 154.92505 394.99 3 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_115.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_115.txt new file mode 100644 index 00000000000..9c2b54a7bde --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_115.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CFC_115 +RECORD_TITLE: Chloropentafluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: Chloropentafluoroethane +CH$NAME: CFC-115 +CH$COMPOUND_CLASS: CFC +CH$FORMULA: C2ClF5 +CH$EXACT_MASS: 153.96087 +CH$SMILES: C(C(F)(F)Cl)(F)(F)F +CH$IUPAC: InChI=1S/C2ClF5/c3-1(4,5)2(6,7)8 +CH$LINK: CAS 76-15-3 +CH$LINK: PUBCHEM CID:6430 +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$CHROMATOGRAPHY: KOVATS_RTI 325 +PK$SPLASH: splash10-00lr-9500000000-85da41ad707e9e3f6436 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99731 1 30.99785 17.57 CF+ 1.00 + 34.96778 1 34.96830 14.99 Cl+ 0.76 + 46.96738 1 46.96830 19.68 CCl+ 0.83 + 48.96578 1 48.96535 -8.70 C[37Cl]+ 1.00 + 49.99546 1 49.99626 15.96 CF2+ 0.99 + 61.99457 1 61.99626 27.22 C2F2+ 1.00 + 65.96585 1 65.96671 13.00 CFCl+ 0.98 + 67.96188 1 67.96376 27.62 CF[37Cl]+ 1.00 + 99.99136 1 99.99306 17.04 C2F4+ 1.00 + 115.96196 1 115.96351 13.40 C2F3Cl+ 0.76 + 118.98976 1 118.99147 14.35 C2F5+ 1.00 + 119.99337 1 119.99482 12.10 C[13C]F5+ 1.00 + 134.95992 1 134.96192 14.80 C2F4Cl+ 0.99 + 135.96358 1 135.96527 12.44 C[13C]F4Cl+ 1.00 + 136.95678 1 136.95897 15.97 C2F4[37Cl]+ 0.99 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 30.99731 2120.50 59 + 34.96778 233.30 6 + 46.96738 306.42 8 + 48.96578 30.68 0 + 49.99546 2545.13 71 + 61.99457 28.05 0 + 65.96585 836.73 23 + 67.96188 241.19 6 + 68.99320 17979.59 507 + 69.99640 188.68 5 + 84.96338 35377.36 999 + 85.96711 349.61 9 + 86.96043 11670.30 329 + 87.96328 66.83 1 + 99.99136 1209.82 34 + 115.96196 93.24 2 + 118.98976 28531.78 805 + 119.99337 553.15 15 + 134.95992 12697.93 358 + 135.96358 204.36 5 + 136.95678 4044.47 114 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_12.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_12.txt new file mode 100644 index 00000000000..72fa68b2d56 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_12.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CFC_12 +RECORD_TITLE: Dichlorodifluoromethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: Dichlorodifluoromethane +CH$NAME: CFC-12 +CH$COMPOUND_CLASS: CFC +CH$FORMULA: CCl2F2 +CH$EXACT_MASS: 119.93451 +CH$SMILES: C(F)(F)(Cl)Cl +CH$IUPAC: InChI=1S/CCl2F2/c2-1(3,4)5 +CH$LINK: CAS 75-71-8 +CH$LINK: PUBCHEM CID:6391 +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$CHROMATOGRAPHY: KOVATS_RTI 353 +PK$SPLASH: splash10-001i-9000000000-fc4a8ad402b2527c8a97 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99745 1 30.99785 13.05 CF+ 0.99 + 34.96797 1 34.96830 9.56 Cl+ 1.00 + 36.96492 1 36.96535 11.74 [37Cl]+ 0.93 + 69.93580 1 69.93716 19.40 Cl2+ 1.00 + 71.93253 1 71.93421 23.31 Cl[37Cl]+ 0.97 + 73.92947 1 73.93126 24.17 [37Cl]2+ 0.99 + 81.93583 1 81.93716 16.19 CCl2+ 0.97 + 83.93230 1 83.93421 22.72 CCl[37Cl]+ 0.90 + 119.93227 1 119.93396 14.12 CF2Cl2+ 0.99 + 121.92944 1 121.93101 12.90 CF2Cl[37Cl]+ 1.00 + 123.92499 1 123.92806 24.80 CF2[37Cl]2+ 1.00 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 30.99745 61919.55 22 + 32.98361 329.24 0 + 33.98692 189.45 0 + 34.96797 67438.50 24 + 36.96492 23606.88 8 + 40.96706 3798.82 1 + 41.96611 2749.47 0 + 42.96498 413.01 0 + 46.96760 43376.30 15 + 47.96977 451.52 0 + 48.96456 14805.33 5 + 49.99552 205687.07 73 + 53.96614 424.71 0 + 55.96362 161.82 0 + 65.96547 77379.00 27 + 67.96241 25979.01 9 + 69.93580 5687.95 2 + 71.93253 3846.97 1 + 73.92947 603.39 0 + 81.93583 4003.37 1 + 83.93230 2742.77 0 + 84.96385 2783266.70 999 + 85.96683 28558.35 10 + 86.96084 893642.13 320 + 87.96398 9137.67 3 + 100.93423 255444.00 91 + 101.93741 2445.13 0 + 102.93115 161201.61 57 + 103.93420 1607.82 0 + 104.92799 26126.62 9 + 105.93168 195.71 0 + 119.93227 4646.77 1 + 121.92944 2961.42 1 + 123.92499 445.76 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_13.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_13.txt new file mode 100644 index 00000000000..028115e9b57 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CFC_13.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CFC_13 +RECORD_TITLE: chlorotrifluoromethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: chlorotrifluoromethane +CH$NAME: CFC-13 +CH$COMPOUND_CLASS: CFC +CH$FORMULA: CClF3 +CH$EXACT_MASS: 103.96406 +CH$SMILES: C(F)(F)(F)Cl +CH$IUPAC: InChI=1S/CClF3/c2-1(3,4)5 +CH$LINK: CAS 75-72-9 +CH$LINK: PUBCHEM CID:6392 +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$CHROMATOGRAPHY: KOVATS_RTI 221 +PK$SPLASH: splash10-014i-9000000000-814fba01f3d35f2ef80c +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 34.96787 1 34.96830 12.42 Cl+ 1.00 + 36.96489 1 36.96535 12.55 [37Cl]+ 0.49 + 49.99557 1 49.99626 13.76 CF2+ 1.00 + 84.96352 1 84.96511 18.72 CF2Cl+ 0.97 + 86.96047 1 86.96216 19.44 CF2[37Cl]+ 1.00 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 34.96787 279.10 22 + 36.96489 277.53 22 + 49.99557 1100.23 90 + 68.99313 12124.52 999 + 69.99613 76.02 6 + 84.96352 3606.43 297 + 86.96047 1030.88 84 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CH2BR2.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CH2BR2.txt new file mode 100644 index 00000000000..51d262026bc --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CH2BR2.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CH2BR2 +RECORD_TITLE: Dibromomethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: Dibromomethane +CH$NAME: CH2Br2 +CH$COMPOUND_CLASS: VSLS - Br +CH$FORMULA: CH2Br2 +CH$EXACT_MASS: 171.85233 +CH$SMILES: C(Br)Br +CH$IUPAC: InChI=1S/CH2Br2/c2-1-3/h1H2 +CH$LINK: CAS 74-95-3 +CH$LINK: PUBCHEM CID:3024 +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$CHROMATOGRAPHY: KOVATS_RTI 683 +PK$SPLASH: splash10-006x-8900000000-ae906f6f10ea50fdc7fb +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 78.91624 1 78.91779 19.63 Br+ 0.93 + 80.91551 1 80.91574 2.86 [81Br]+ 1.00 + 90.91772 1 90.91779 0.76 CBr+ 1.00 + 92.93050 1 92.93344 31.63 H2CBr+ 1.00 + 94.93068 1 94.93139 7.49 H2C[81Br]+ 1.00 + 171.85141 1 171.85178 2.13 H2CBr2+ 1.00 + 173.84889 1 173.84973 4.82 H2CBr[81Br]+ 1.00 + 175.84820 1 175.84768 -2.95 H2C[81Br]2+ 0.94 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 78.91624 304.05 131 + 80.91551 252.54 109 + 90.91772 186.48 80 + 92.93050 1837.07 795 + 94.93068 1781.32 771 + 171.85141 1195.49 517 + 173.84889 2307.02 999 + 175.84820 1226.04 530 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CH2CL2.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CH2CL2.txt new file mode 100644 index 00000000000..05f966e42fc --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CH2CL2.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CH2CL2 +RECORD_TITLE: Dichloromethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: Dichloromethane +CH$NAME: CH2Cl2 +CH$COMPOUND_CLASS: VSLS - Cl +CH$FORMULA: CH2Cl2 +CH$EXACT_MASS: 83.95336 +CH$SMILES: C(Cl)Cl +CH$IUPAC: InChI=1S/CH2Cl2/c2-1-3/h1H2 +CH$LINK: CAS 75-09-2 +CH$LINK: PUBCHEM CID:6344 +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$CHROMATOGRAPHY: KOVATS_RTI 541 +PK$SPLASH: splash10-0012-9000000000-265e9c05e5b0a691f613 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 34.96805 1 34.96830 7.27 Cl+ 1.00 + 35.97573 1 35.97613 11.10 HCl+ 1.00 + 36.96503 1 36.96535 8.77 [37Cl]+ 0.92 + 37.97260 1 37.97318 15.25 H[37Cl]+ 0.94 + 46.96771 1 46.96830 12.65 CCl+ 0.75 + 47.97530 1 47.97613 17.28 HCCl+ 1.00 + 49.97511 1 49.97318 -38.64 HC[37Cl]+ 0.85 + 69.93590 1 69.93716 17.97 Cl2+ 0.96 + 71.93227 1 71.93421 26.92 Cl[37Cl]+ 1.00 + 81.93592 1 81.93716 15.10 CCl2+ 0.57 + 82.94336 1 82.94498 19.55 HCCl2+ 1.00 + 84.94600 1 84.94203 -46.71 HCCl[37Cl]+ 0.76 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 34.96805 7542.78 46 + 35.97573 1605.38 9 + 36.96503 2712.28 16 + 37.97260 560.54 3 + 40.96719 4023.20 24 + 41.96649 2669.11 16 + 42.96522 545.51 3 + 46.96771 25929.38 160 + 47.97530 12427.95 76 + 48.98315 143375.72 887 + 49.97511 4930.33 30 + 50.98037 46757.02 289 + 51.98401 501.71 3 + 69.93590 642.92 3 + 71.93227 368.02 2 + 81.93592 1514.62 9 + 82.94336 4856.72 30 + 83.95153 161423.99 999 + 84.94600 4573.59 28 + 85.94852 102808.70 636 + 86.94853 1501.45 9 + 87.94556 16365.45 101 + 88.94974 79.03 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CH3BR.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CH3BR.txt new file mode 100644 index 00000000000..74bec77b6aa --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CH3BR.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CH3BR +RECORD_TITLE: Bromomethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: Bromomethane +CH$NAME: CH3Br +CH$COMPOUND_CLASS: VSLS - Br +CH$FORMULA: CH3Br +CH$EXACT_MASS: 93.94181 +CH$SMILES: CBr +CH$IUPAC: InChI=1S/CH3Br/c1-2/h1H3 +CH$LINK: CAS 74-83-9 +CH$LINK: PUBCHEM CID:6323 +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$CHROMATOGRAPHY: KOVATS_RTI 457 +PK$SPLASH: splash10-0007-9000000000-b3328a58c46dafc571e3 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 78.91626 1 78.91779 19.38 Br+ 1.00 + 79.92461 1 79.92561 12.56 HBr+ 0.51 + 80.91463 1 80.91574 13.73 [81Br]+ 1.00 + 90.91653 1 90.91779 13.85 CBr+ 0.51 + 91.92422 1 91.92561 15.17 HCBr+ 0.51 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 78.91626 1362.59 86 + 79.92461 196.45 12 + 80.91463 1316.04 83 + 90.91653 1179.96 75 + 91.92422 586.51 37 + 92.92557 2912.68 185 + 93.93913 15703.22 999 + 94.93079 2133.48 135 + 95.93774 15211.27 967 + 96.94460 131.09 8 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CH3CL.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CH3CL.txt new file mode 100644 index 00000000000..b5185795015 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CH3CL.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CH3CL +RECORD_TITLE: Chloromethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: Chloromethane +CH$NAME: CH3Cl +CH$COMPOUND_CLASS: VSLS - Cl +CH$FORMULA: CH3Cl +CH$EXACT_MASS: 49.99233 +CH$SMILES: CCl +CH$IUPAC: InChI=1S/CH3Cl/c1-2/h1H3 +CH$LINK: CAS 74-87-3 +CH$LINK: PUBCHEM CID:6327 +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$CHROMATOGRAPHY: KOVATS_RTI 400 +PK$SPLASH: splash10-0002-9000000000-82258f8b8d3aa087a22e +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 34.96788 1 34.96830 12.13 Cl+ 1.00 + 35.97563 1 35.97613 13.88 HCl+ 0.99 + 36.96504 1 36.96535 8.50 [37Cl]+ 0.93 + 37.97264 1 37.97318 14.20 H[37Cl]+ 1.00 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 30.99751 389.07 0 + 34.96788 16106.35 20 + 35.97563 5383.10 6 + 36.96504 5716.82 7 + 37.97264 1646.90 2 + 46.96754 55983.22 71 + 47.97525 26430.31 33 + 48.98182 62855.98 80 + 49.99106 782849.56 999 + 50.98338 23263.37 29 + 51.98807 259161.91 330 + 52.99146 2794.03 3 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CH3I.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CH3I.txt new file mode 100644 index 00000000000..025f29b6b44 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CH3I.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CH3I +RECORD_TITLE: methyl iodide; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.12.10 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: methyl iodide +CH$NAME: CH3I +CH$COMPOUND_CLASS: Iodine +CH$FORMULA: CH3I +CH$EXACT_MASS: 141.92795 +CH$SMILES: CI +CH$IUPAC: InChI=1S/CH3I/c1-2/h1H3 +CH$LINK: CAS 74-88-4 +CH$LINK: PUBCHEM CID:6328 +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$CHROMATOGRAPHY: KOVATS_RTI 530 +PK$SPLASH: splash10-0006-0900000000-c457839e8371d04145cf +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 126.90190 1 126.90392 15.94 I+ 1.00 + 138.90200 1 138.90392 13.85 CI+ 1.00 + 140.91834 1 140.91957 8.75 H2CI+ 1.00 + 141.92558 1 141.92740 12.81 H3CI+ 1.00 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 126.90190 834.42 341 + 138.90200 68.36 27 + 140.91834 271.29 111 + 141.92558 2441.08 999 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CHCL3.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CHCL3.txt new file mode 100644 index 00000000000..9abef799cfd --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CHCL3.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CHCL3 +RECORD_TITLE: chloroform; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: chloroform +CH$NAME: CHCl3 +CH$COMPOUND_CLASS: VSLS - Cl +CH$FORMULA: CHCl3 +CH$EXACT_MASS: 117.91438 +CH$SMILES: C(Cl)(Cl)Cl +CH$IUPAC: InChI=1S/CHCl3/c2-1(3)4/h1H +CH$LINK: CAS 67-66-3 +CH$LINK: PUBCHEM CID:6212 +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$CHROMATOGRAPHY: KOVATS_RTI 611 +PK$SPLASH: splash10-001i-9000000000-4043d700278d79b8a962 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 46.96778 1 46.96830 11.16 CCl+ 1.00 + 48.96601 1 48.96535 -13.40 C[37Cl]+ 0.92 + 69.93638 1 69.93716 11.11 Cl2+ 1.00 + 81.93569 1 81.93716 17.90 CCl2+ 1.00 + 82.94379 1 82.94498 14.37 HCCl2+ 1.00 + 83.94102 1 83.93421 -81.17 CCl[37Cl]+ 0.73 + 83.94102 2 83.94834 87.16 H[13C]Cl2+ 0.34 + 84.94086 1 84.94203 13.80 HCCl[37Cl]+ 1.00 + 85.94174 1 85.94539 42.43 H[13C]Cl[37Cl]+ 0.70 + 86.93801 1 86.93908 12.33 HC[37Cl]2+ 1.00 + 116.90518 1 116.90601 7.10 CCl3+ 1.00 + 117.91164 1 117.91383 18.61 HCCl3+ 1.00 + 118.90213 1 118.90306 7.82 CCl2[37Cl]+ 0.87 + 119.90991 1 119.91088 8.13 HCCl2[37Cl]+ 0.96 + 120.89995 1 120.90011 1.32 CCl[37Cl]2+ 1.00 + 121.90738 1 121.90793 4.55 HCCl[37Cl]2+ 1.00 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 46.96778 6375.74 167 + 47.97165 2299.97 60 + 48.96601 2275.13 59 + 49.97166 977.14 25 + 69.93638 116.91 3 + 71.93311 128.13 3 + 81.93569 1261.12 33 + 82.94379 38034.39 999 + 83.94102 1267.74 33 + 84.94086 24637.11 647 + 85.94174 398.17 10 + 86.93801 3990.08 104 + 116.90518 418.87 11 + 117.91164 665.51 17 + 118.90213 490.02 12 + 119.90991 673.42 17 + 120.89995 103.82 2 + 121.90738 193.44 5 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CHLOROBENZENE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CHLOROBENZENE.txt new file mode 100644 index 00000000000..d45db620651 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CHLOROBENZENE.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CHLOROBENZENE +RECORD_TITLE: chlorobenzene; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: chlorobenzene +CH$COMPOUND_CLASS: VSLS - Cl +CH$FORMULA: C6H5Cl +CH$EXACT_MASS: 112.00798 +CH$SMILES: C1=CC=C(C=C1)Cl +CH$IUPAC: InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H +CH$LINK: CAS 108-90-7 +CH$LINK: PUBCHEM CID:7964 +AC$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 853 +PK$SPLASH: splash10-03fr-9700000000-6c08c2efd69552911d44 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 52.03836 1 52.03075 -146.21 H4C4+ 1.00 + 59.98511 1 59.97613 -149.72 HC2Cl+ 0.76 + 61.01281 1 61.00728 -90.69 HC5+ 0.95 + 62.02161 1 62.01510 -104.94 H2C5+ 0.95 + 70.97427 1 70.96830 -84.06 C3Cl+ 1.00 + 71.98437 1 71.97613 -114.48 HC3Cl+ 0.76 + 73.00832 1 73.00728 -14.29 HC6+ 1.00 + 74.01959 1 74.01063 -121.03 HC5[13C]+ 0.09 + 74.01959 2 74.01510 -60.64 H2C6+ 1.00 + 75.02712 1 75.01846 -115.47 H2C5[13C]+ 0.13 + 75.02712 2 75.02293 -55.89 H3C6+ 1.00 + 76.03482 1 76.02628 -112.30 H3C5[13C]+ 0.16 + 76.03482 2 76.03075 -53.51 H4C6+ 1.00 + 77.04314 1 77.03411 -117.25 H4C5[13C]+ 0.07 + 77.04314 2 77.03858 -59.23 H5C6+ 1.00 + 78.04644 1 78.04193 -57.77 H5C5[13C]+ 1.00 + 78.04644 2 78.04485 -20.33 H4[2H]C6+ 0.01 + 79.05141 1 79.04529 -77.47 H5C4[13C]2+ 0.71 + 83.97884 1 83.97613 -32.28 HC4Cl+ 1.00 + 84.98678 1 84.97948 -85.85 HC3[13C]Cl+ 0.07 + 84.98678 2 84.98395 -33.25 H2C4Cl+ 1.00 + 85.99039 1 85.99178 16.16 H3C4Cl+ 1.00 + 86.98378 1 86.98100 -31.91 H2C4[37Cl]+ 0.75 + 87.99057 1 87.98883 -19.78 H3C4[37Cl]+ 0.99 + 109.98100 1 109.99178 98.01 H3C6Cl+ 1.00 + 112.00685 1 112.00743 5.17 H5C6Cl+ 1.00 + 113.00960 1 113.01078 10.48 H5C5[13C]Cl+ 1.00 + 113.00960 2 113.01371 36.33 H4[2H]C6Cl+ 0.02 + 114.00372 1 114.00448 6.66 H5C6[37Cl]+ 1.00 + 114.00372 2 114.01414 91.39 H5C4[13C]2Cl+ 0.01 + 115.00672 1 115.00783 9.69 H5C5[13C][37Cl]+ 1.00 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 26.03142 1776.07 7 + 27.03932 1702.82 7 + 34.98218 1757.87 7 + 35.98970 688.41 2 + 36.01355 753.47 3 + 36.98091 520.15 2 + 37.02123 8116.56 34 + 38.02884 17697.45 76 + 39.03613 2439.73 10 + 46.97922 1667.70 7 + 47.98474 305.87 1 + 48.01023 640.25 2 + 49.01785 8237.44 35 + 50.02568 54682.05 234 + 51.03314 49151.61 211 + 52.03836 2272.58 9 + 56.01274 5547.78 23 + 57.01119 1175.61 5 + 59.98511 1478.18 6 + 61.01281 2143.36 9 + 62.02161 3173.09 13 + 62.98778 237.60 1 + 70.97427 114.40 0 + 71.98437 1031.49 4 + 73.00832 7757.85 33 + 74.01959 19891.51 85 + 75.02712 19440.64 83 + 76.03482 12459.84 53 + 77.04314 158114.19 679 + 78.04644 8732.53 37 + 79.05141 434.95 1 + 83.97884 2668.21 11 + 84.98678 2540.15 10 + 85.99039 1974.41 8 + 86.98378 1202.38 5 + 87.99057 639.85 2 + 96.98447 1583.51 6 + 98.98077 568.45 2 + 109.98100 222.23 0 + 112.00685 232620.19 999 + 113.00960 13407.41 57 + 114.00372 72342.20 310 + 115.00672 4150.92 17 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CHLOROETHANE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CHLOROETHANE.txt new file mode 100644 index 00000000000..5261c3ad85a --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CHLOROETHANE.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CHLOROETHANE +RECORD_TITLE: chloroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.19 +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$NAME: chloroethane +CH$NAME: Ms_Lizenn +CH$COMPOUND_CLASS: VSLS - Cl +CH$FORMULA: C2H5Cl +CH$EXACT_MASS: 64.00798 +CH$SMILES: CCCl +CH$IUPAC: InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3 +CH$LINK: CAS 75-00-3 +CH$LINK: PUBCHEM CID:6337 +SP$LINK: MC-2025A 250318.1519.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$CHROMATOGRAPHY: KOVATS_RTI 520 +PK$SPLASH: splash10-01t9-9000000000-d1939ed4cbc5ebc7a5fa +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 24.00032 1 23.99945 -36.19 C2+ 1.00 + 25.00743 1 25.00728 -6.14 HC2+ 0.98 + 26.01536 1 26.01510 -9.94 H2C2+ 0.98 + 27.02324 1 27.02293 -11.60 H3C2+ 0.98 + 28.03111 1 28.03075 -12.79 H4C2+ 0.98 + 29.00286 1 0.00000 0.00 - 1.00 + 29.03909 1 29.03858 -17.68 H5C2+ 1.00 + 30.04271 1 30.04193 -25.92 H5C[13C]+ 1.00 + 30.99670 1 0.00000 0.00 - 1.00 + 34.96867 1 34.96830 -10.46 Cl+ 1.00 + 35.97660 1 35.97613 -13.09 HCl+ 0.99 + 36.96605 1 36.96535 -18.83 [37Cl]+ 1.00 + 37.97377 1 37.97318 -15.56 H[37Cl]+ 1.00 + 46.96887 1 46.96830 -12.05 CCl+ 0.76 + 47.97607 1 47.97613 1.23 HCCl+ 1.00 + 48.98465 1 48.98395 -14.20 H2CCl+ 0.99 + 49.97511 1 49.97318 -38.64 HC[37Cl]+ 0.92 + 50.98179 1 50.98100 -15.42 H2C[37Cl]+ 0.98 + 51.98684 1 51.98436 -47.73 H2[13C][37Cl]+ 1.00 + 58.96900 1 58.96830 -11.80 C2Cl+ 0.76 + 59.97665 1 59.97613 -8.68 HC2Cl+ 0.75 + 60.98398 1 60.98395 -0.42 H2C2Cl+ 1.00 + 61.99080 1 61.98731 -56.31 H2C[13C]Cl+ 0.03 + 61.99080 2 61.99178 15.80 H3C2Cl+ 0.75 + 62.99945 1 62.99960 2.45 H4C2Cl+ 0.75 + 64.00804 1 64.00743 -9.54 H5C2Cl+ 1.00 + 65.00701 1 65.01078 58.06 H5C[13C]Cl+ 0.73 + 66.00516 1 66.00448 -10.31 H5C2[37Cl]+ 1.00 + 67.00884 1 67.00783 -15.01 H5C[13C][37Cl]+ 1.00 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 24.00032 181.46 3 + 25.00743 1603.90 31 + 26.01536 8772.91 172 + 27.02324 21817.62 428 + 28.03111 21247.47 417 + 29.00286 1005.78 19 + 29.03909 25596.87 502 + 30.04271 528.02 10 + 30.99670 324.23 6 + 34.96867 1598.33 31 + 35.97660 1023.50 20 + 36.96605 503.46 9 + 37.97377 311.46 6 + 46.96887 1003.89 19 + 47.97607 1192.91 23 + 48.98465 10187.43 200 + 49.97511 428.67 8 + 50.98179 3302.14 64 + 51.98684 23.24 0 + 58.96900 239.31 4 + 59.97665 1248.73 24 + 60.98398 1361.72 26 + 61.99080 1295.25 25 + 62.99945 2566.78 50 + 64.00804 50850.33 999 + 65.00701 1572.14 30 + 66.00516 16179.58 317 + 67.00884 309.35 6 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CHLOROETHENE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CHLOROETHENE.txt new file mode 100644 index 00000000000..74ef12e76bd --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__CHLOROETHENE.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__CHLOROETHENE +RECORD_TITLE: chloroethene; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.12.18 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: chloroethene +CH$NAME: HCO-1140 +CH$NAME: vinyl chloride +CH$COMPOUND_CLASS: VSLS - Cl +CH$FORMULA: C2H3Cl +CH$EXACT_MASS: 61.99233 +CH$SMILES: C=CCl +CH$IUPAC: InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 +CH$LINK: CAS 75-01-4 +CH$LINK: PUBCHEM CID:6338 +AC$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 415 +PK$SPLASH: splash10-03fr-9000000000-a2695f0ec68bc37ebdd1 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 23.98785 1 0.00000 0.00 - 0.00 + 24.99563 1 0.00000 0.00 - 0.00 + 26.00347 1 0.00000 0.00 - 0.00 + 27.01133 1 0.00000 0.00 - 0.00 + 34.95529 1 0.00000 0.00 - 0.00 + 35.96346 1 0.00000 0.00 - 0.00 + 36.95220 1 0.00000 0.00 - 0.00 + 37.96041 1 0.00000 0.00 - 0.00 + 46.95501 1 0.00000 0.00 - 0.00 + 47.96269 1 0.00000 0.00 - 0.00 + 48.95230 1 0.00000 0.00 - 0.00 + 49.95961 1 0.00000 0.00 - 0.00 + 58.95506 1 0.00000 0.00 - 0.00 + 59.96261 1 0.00000 0.00 - 0.00 + 60.97020 1 0.00000 0.00 - 0.00 + 61.97853 1 0.00000 0.00 - 0.00 + 62.97461 1 0.00000 0.00 - 0.00 + 63.97568 1 0.00000 0.00 - 0.00 + 64.97887 1 0.00000 0.00 - 0.00 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 23.98785 1176.56 15 + 24.99563 5461.93 70 + 26.00347 16146.93 207 + 27.01133 50555.42 650 + 34.95529 4023.11 51 + 35.96346 1051.33 13 + 36.95220 1256.30 16 + 37.96041 322.03 4 + 46.95501 2708.62 34 + 47.96269 1265.67 16 + 48.95230 890.31 11 + 49.95961 402.96 5 + 58.95506 1193.64 15 + 59.96261 4194.80 53 + 60.97020 5679.00 73 + 61.97853 77684.35 999 + 62.97461 2877.81 37 + 63.97568 23772.08 305 + 64.97887 441.56 5 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__COS.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__COS.txt new file mode 100644 index 00000000000..dc34ca28da2 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__COS.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__COS +RECORD_TITLE: carbonyl sulfide; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.12.10 +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$NAME: carbonyl sulfide +CH$NAME: COS +CH$COMPOUND_CLASS: Sulfur +CH$FORMULA: COS +CH$EXACT_MASS: 59.96699 +CH$SMILES: C(=O)=S +CH$IUPAC: InChI=1S/COS/c2-1-3 +CH$LINK: CAS 463-58-1 +CH$LINK: PUBCHEM CID:10039 +AC$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 284 +PK$SPLASH: splash10-0a4i-9000000000-fdd2677fe19d937d8914 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 31.97092 1 31.97152 18.83 S+ 1.00 + 32.97039 1 32.97091 15.77 [33S]+ 0.69 + 33.96710 1 33.96732 6.43 [34S]+ 0.60 + 59.96535 1 59.96644 18.12 COS+ 1.00 + 60.96689 1 60.96582 -17.48 CO[33S]+ 0.45 + 60.96689 2 60.96979 47.59 [13C]OS+ 0.63 + 60.96689 3 60.97065 61.73 C[17O]S+ 0.02 + 61.96119 1 61.96223 16.83 CO[34S]+ 1.00 + 61.96119 2 61.97068 153.20 C[18O]S+ 0.05 + 62.96480 1 62.96559 12.51 [13C]O[34S]+ 1.00 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 29.98353 4442.56 9 + 30.98226 154.53 0 + 31.97092 56705.59 115 + 32.97039 664.43 1 + 33.96710 4296.77 8 + 43.98733 9408.86 19 + 45.96660 424.04 0 + 47.96596 530.61 1 + 59.96535 489428.91 999 + 60.96689 9338.60 19 + 61.96119 23001.47 46 + 62.96480 172.03 0 + 63.96029 237.63 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__C_C4F8O.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__C_C4F8O.txt new file mode 100644 index 00000000000..b200fc1009d --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__C_C4F8O.txt @@ -0,0 +1,168 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__C_C4F8O +RECORD_TITLE: Perfluorotetrahydrofuran; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.16 +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$NAME: Perfluorotetrahydrofuran +CH$NAME: c-C4F8O +CH$COMPOUND_CLASS: o-PFO +CH$FORMULA: C4F8O +CH$EXACT_MASS: 215.98214 +CH$SMILES: C1(C(C(OC1(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C4F8O/c5-1(6)2(7,8)4(11,12)13-3(1,9)10 +CH$LINK: CAS 773-14-8 +CH$LINK: PUBCHEM CID:164733 +SP$LINK: HCP-004Carba 240504.1429.tank.11 +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$CHROMATOGRAPHY: KOVATS_RTI 396 +PK$SPLASH: splash10-0002-9300000000-27b4aad72ce0068ba3d4 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 23.99843 1 23.99945 42.56 C2+ 1.00 + 30.99824 1 30.99785 -12.43 CF+ 0.99 + 42.95752 1 0.00000 0.00 - 1.00 + 42.99840 1 42.99785 -12.68 C2F+ 0.98 + 46.99321 1 46.99277 -9.38 COF+ 0.99 + 49.99630 1 49.99626 -0.85 CF2+ 0.99 + 54.99830 1 54.99785 -8.10 C3F+ 0.99 + 56.00157 1 56.00121 -6.44 C2[13C]F+ 1.00 + 58.99433 1 58.99277 -26.46 C2OF+ 1.00 + 61.99647 1 61.99626 -3.42 C2F2+ 1.00 + 63.00089 1 62.99961 -20.28 C[13C]F2+ 0.96 + 65.49753 1 0.00000 0.00 - 1.00 + 65.98962 1 65.99117 23.52 COF2+ 1.00 + 66.99356 1 66.99453 14.44 [13C]OF2+ 0.82 + 66.99356 2 66.99785 64.10 C4F+ 1.00 + 68.99538 1 0.00000 0.00 - 1.00 + 69.93529 1 0.00000 0.00 - 1.00 + 69.99857 1 0.00000 0.00 - 1.00 + 70.99295 1 70.99277 -2.55 C3OF+ 0.98 + 71.99967 1 71.99612 -49.25 C2[13C]OF+ 1.00 + 73.99630 1 73.99626 -0.57 C3F2+ 1.00 + 74.99641 1 74.99961 42.70 C2[13C]F2+ 0.33 + 77.99164 1 77.99117 -6.00 C2OF2+ 1.00 + 80.99488 1 80.99466 -2.71 C2F3+ 1.00 + 81.99865 1 81.99802 -7.74 C[13C]F3+ 1.00 + 89.99053 1 89.99117 7.14 C3OF2+ 1.00 + 92.99464 1 92.99466 0.22 C3F3+ 1.00 + 93.99800 1 93.99802 0.17 C2[13C]F3+ 1.00 + 96.99032 1 96.98958 -7.68 C2OF3+ 1.00 + 97.99362 1 97.99293 -7.04 C[13C]OF3+ 1.00 + 98.99431 1 98.99382 -4.94 C2[18O]F3+ 1.00 + 99.99393 1 99.99306 -8.66 C2F4+ 1.00 + 100.15413 1 0.00000 0.00 - 1.00 + 100.21792 1 0.00000 0.00 - 1.00 + 100.99692 1 100.99642 -4.96 C[13C]F4+ 1.00 + 102.00087 1 101.99977 -10.75 [13C]2F4+ 1.00 + 104.98801 1 104.99466 63.35 C4F3+ 1.00 + 108.99014 1 108.98958 -5.18 C3OF3+ 0.99 + 109.99337 1 109.99293 -4.00 C2[13C]OF3+ 1.00 + 111.99318 1 111.99306 -1.04 C3F4+ 0.99 + 112.99838 1 112.99642 -17.36 C2[13C]F4+ 1.00 + 115.98747 1 115.98798 4.39 C2OF4+ 1.00 + 118.99237 1 118.99147 -7.59 C2F5+ 1.00 + 119.99526 1 119.99482 -3.65 C[13C]F5+ 1.00 + 123.99448 1 123.99306 -11.42 C4F4+ 1.00 + 127.98813 1 127.98798 -1.18 C3OF4+ 0.97 + 130.99181 1 130.99147 -2.62 C3F5+ 1.00 + 131.99509 1 131.99482 -2.03 C2[13C]F5+ 1.00 + 146.98772 1 146.98638 -9.10 C3OF5+ 0.99 + 147.99327 1 147.98974 -23.87 C2[13C]OF5+ 1.00 + 149.99171 1 0.00000 0.00 - 1.00 + 150.99465 1 0.00000 0.00 - 1.00 + 151.99636 1 0.00000 0.00 - 1.00 + 158.98913 1 158.98638 -17.29 C4OF5+ 1.00 + 165.98183 1 165.98479 17.80 C3OF6+ 1.00 + 168.98988 1 168.98827 -9.51 C3F7+ 1.00 + 169.99243 1 169.99163 -4.72 C2[13C]F7+ 1.00 + 170.99756 1 170.99498 -15.07 C[13C]2F7+ 1.00 + 196.98328 1 196.98319 -0.47 C4OF7+ 0.98 + 197.08181 1 0.00000 0.00 - 1.00 + 197.98666 1 197.98654 -0.59 C3[13C]OF7+ 1.00 + 215.98160 1 215.98159 -0.04 C4OF8+ 0.96 + 221.92695 1 0.00000 0.00 - 1.00 + 270.04658 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 63 +PK$PEAK: m/z int. rel.int. + 23.99843 108.05 0 + 30.99824 186053.10 82 + 42.95752 30.11 0 + 42.99840 3361.94 1 + 46.99321 86909.97 38 + 49.99630 83772.74 37 + 54.99830 2547.70 1 + 56.00157 69.65 0 + 58.99433 66.47 0 + 61.99647 17558.70 7 + 63.00089 408.74 0 + 65.49753 1765.25 0 + 65.98962 5869.14 2 + 66.99356 80.44 0 + 68.99538 983350.02 438 + 69.93529 70.41 0 + 69.99857 10633.03 4 + 70.99295 1825.33 0 + 71.99967 27.36 0 + 73.99630 9422.30 4 + 74.99641 1028.38 0 + 77.99164 1042.08 0 + 80.99488 43744.75 19 + 81.99865 802.09 0 + 89.99053 239.87 0 + 92.99464 39703.09 17 + 93.99800 1167.54 0 + 96.99032 62916.04 28 + 97.99362 1229.29 0 + 98.99431 57.87 0 + 99.99393 2242297.20 999 + 100.15413 54.60 0 + 100.21792 56.54 0 + 100.99692 45487.16 20 + 102.00087 153.96 0 + 104.98801 33.99 0 + 108.99014 5345.40 2 + 109.99337 118.61 0 + 111.99318 4428.45 1 + 112.99838 82.80 0 + 115.98747 170.88 0 + 118.99237 91641.85 40 + 119.99526 1869.20 0 + 123.99448 77.08 0 + 127.98813 1519.03 0 + 130.99181 87708.08 39 + 131.99509 2545.67 1 + 146.98772 1594.22 0 + 147.99327 38.96 0 + 149.99171 766959.72 341 + 150.99465 22712.24 10 + 151.99636 230.21 0 + 158.98913 41.46 0 + 165.98183 33.89 0 + 168.98988 403441.93 179 + 169.99243 11910.20 5 + 170.99756 100.00 0 + 196.98328 5898.63 2 + 197.08181 340.36 0 + 197.98666 142.92 0 + 215.98160 851.41 0 + 221.92695 40.80 0 + 270.04658 185.45 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__DECANE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__DECANE.txt new file mode 100644 index 00000000000..d4737978738 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__DECANE.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__DECANE +RECORD_TITLE: Decane; 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: Decane +CH$NAME: decane +CH$NAME: nan +CH$COMPOUND_CLASS: CH +CH$FORMULA: C10H22 +CH$EXACT_MASS: 142.17215 +CH$SMILES: CCCCCCCCCC +CH$IUPAC: InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 +CH$LINK: CAS 124-18-5 +CH$LINK: PUBCHEM CID:15600 +AC$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 1000 +PK$SPLASH: splash10-052f-9000000000-dd14ace417c1f20174b0 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 27.02365 1 27.02293 -26.77 H3C2+ 1.00 + 29.03936 1 29.03858 -26.98 H5C2+ 1.00 + 39.02365 1 39.02293 -18.54 H3C3+ 1.00 + 41.03935 1 41.03858 -18.85 H5C3+ 1.00 + 42.04675 1 42.04640 -8.29 H6C3+ 1.00 + 43.05503 1 43.05423 -18.66 H7C3+ 0.99 + 44.05846 1 44.05758 -19.94 H7C2[13C]+ 1.00 + 55.05472 1 55.05423 -8.96 H7C4+ 1.00 + 56.06245 1 56.06205 -7.11 H8C4+ 1.00 + 57.07038 1 57.06988 -8.82 H9C4+ 1.00 + 58.07380 1 58.07323 -9.79 H9C3[13C]+ 0.81 + 69.06998 1 69.06988 -1.50 H9C5+ 1.00 + 70.07773 1 70.07770 -0.40 H10C5+ 1.00 + 71.08575 1 71.08553 -3.14 H11C5+ 0.98 + 72.08909 1 72.08888 -2.89 H11C4[13C]+ 1.00 + 72.08909 2 72.09335 59.12 H12C5+ 1.00 + 84.09326 1 84.09335 1.09 H12C6+ 1.00 + 85.10123 1 85.10118 -0.62 H13C6+ 1.00 + 86.10466 1 86.10453 -1.49 H13C5[13C]+ 1.00 + 86.10466 2 86.10900 50.43 H14C6+ 1.00 + 98.10920 1 98.10900 -2.02 H14C7+ 1.00 + 99.11673 1 99.11683 0.98 H15C7+ 1.00 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 27.02365 9676.49 145 + 29.03936 10902.07 164 + 39.02365 18231.65 274 + 41.03935 27978.61 421 + 42.04675 9655.59 145 + 43.05503 66336.74 999 + 44.05846 1595.69 24 + 55.05472 13681.09 206 + 56.06245 15389.22 231 + 57.07038 59491.24 895 + 58.07380 3328.78 50 + 69.06998 4491.03 67 + 70.07773 12356.93 186 + 71.08575 33187.14 499 + 72.08909 1185.75 17 + 84.09326 11248.43 169 + 85.10123 17604.57 265 + 86.10466 1185.05 17 + 98.10920 6128.20 92 + 99.11673 6989.86 105 + 113.13260 3982.56 59 + 142.17219 7393.24 111 + 143.17489 1094.22 16 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__DESFLURANE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__DESFLURANE.txt new file mode 100644 index 00000000000..625e98f9c73 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__DESFLURANE.txt @@ -0,0 +1,197 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__DESFLURANE +RECORD_TITLE: 2-(Difluoromethoxy)-1,1,1,2-tetrafluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.16 +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$NAME: 2-(Difluoromethoxy)-1,1,1,2-tetrafluoroethane +CH$NAME: desflurane +CH$COMPOUND_CLASS: o-PFO +CH$FORMULA: C3H2F6O +CH$EXACT_MASS: 168.00098 +CH$SMILES: C(C(F)(F)F)(OC(F)F)F +CH$IUPAC: InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H +CH$LINK: CAS 57041-67-5 +CH$LINK: PUBCHEM CID:42113 +SP$LINK: HCP-004Carba 240504.1429.tank.11 +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$CHROMATOGRAPHY: KOVATS_RTI 573 +PK$SPLASH: splash10-0udi-9200000000-b62486166f7624cbabeb +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 23.99904 1 23.99945 17.14 C2+ 1.00 + 25.00750 1 25.00728 -8.94 HC2+ 1.00 + 29.00281 1 29.00219 -21.34 HCO+ 1.00 + 29.97361 1 0.00000 0.00 - 1.00 + 30.00690 1 30.00555 -45.13 H[13C]O+ 0.66 + 30.00690 2 30.00641 -16.40 HC[17O]+ 0.02 + 30.00690 3 30.00847 52.25 [2H]CO+ 0.01 + 30.99837 1 30.99785 -16.63 CF+ 0.99 + 31.99011 1 0.00000 0.00 - 1.00 + 33.01277 1 33.01350 22.25 H2CF+ 1.00 + 39.02353 1 0.00000 0.00 - 1.00 + 41.00262 1 41.00219 -10.46 HC2O+ 1.00 + 41.03917 1 0.00000 0.00 - 1.00 + 42.04676 1 0.00000 0.00 - 1.00 + 42.99845 1 42.99785 -13.85 C2F+ 1.00 + 43.99148 1 0.00000 0.00 - 1.00 + 45.00009 1 0.00000 0.00 - 1.00 + 46.99316 1 46.99277 -8.32 COF+ 0.99 + 48.00071 1 48.00059 -2.41 HCOF+ 0.99 + 49.00880 1 49.00842 -7.77 H2COF+ 0.99 + 49.99653 1 49.99626 -5.45 CF2+ 0.99 + 51.00452 1 51.00408 -8.57 HCF2+ 1.00 + 51.06603 1 0.00000 0.00 - 1.00 + 51.12223 1 0.00000 0.00 - 1.00 + 51.15640 1 0.00000 0.00 - 1.00 + 51.51733 1 0.00000 0.00 - 1.00 + 51.54254 1 0.00000 0.00 - 1.00 + 51.56442 1 0.00000 0.00 - 1.00 + 51.60079 1 0.00000 0.00 - 1.00 + 51.62841 1 0.00000 0.00 - 1.00 + 51.70025 1 0.00000 0.00 - 1.00 + 52.00791 1 52.00744 -9.08 H[13C]F2+ 1.00 + 53.03884 1 0.00000 0.00 - 1.00 + 54.04607 1 0.00000 0.00 - 1.00 + 55.05460 1 0.00000 0.00 - 1.00 + 56.05996 1 0.00000 0.00 - 1.00 + 60.00210 1 60.00059 -25.10 HC2OF+ 1.00 + 60.01949 1 0.00000 0.00 - 1.00 + 60.98726 1 0.00000 0.00 - 1.00 + 61.99621 1 61.99626 0.77 C2F2+ 1.00 + 63.00412 1 63.00408 -0.59 HC2F2+ 0.98 + 65.00204 1 0.00000 0.00 - 1.00 + 65.99061 1 65.99117 8.52 COF2+ 1.00 + 66.99809 1 66.99900 13.54 HCOF2+ 1.00 + 68.06197 1 0.00000 0.00 - 1.00 + 68.99465 1 68.99466 0.16 CF3+ 1.00 + 69.99858 1 69.99802 -8.06 [13C]F3+ 0.71 + 71.01042 1 0.00000 0.00 - 1.00 + 72.01449 1 0.00000 0.00 - 1.00 + 73.99723 1 73.99626 -13.14 C3F2+ 0.97 + 74.03675 1 0.00000 0.00 - 1.00 + 77.99127 1 77.99117 -1.25 C2OF2+ 0.98 + 78.91990 1 0.00000 0.00 - 1.00 + 78.99896 1 78.99900 0.47 HC2OF2+ 0.98 + 80.00586 1 0.00000 0.00 - 1.00 + 80.99416 1 80.99466 6.18 C2F3+ 0.98 + 82.00219 1 82.00249 3.61 HC2F3+ 1.00 + 83.00416 1 83.00584 20.25 HC[13C]F3+ 0.66 + 83.00416 2 83.01031 74.10 H2C2F3+ 1.00 + 96.98954 1 96.98958 0.37 C2OF3+ 1.00 + 97.99639 1 97.99293 -35.30 C[13C]OF3+ 0.10 + 97.99639 2 97.99740 10.31 HC2OF3+ 1.00 + 99.00530 1 99.00523 -0.75 H2C2OF3+ 0.98 + 99.99510 1 99.99306 -20.36 C2F4+ 0.98 + 101.00112 1 101.00089 -2.29 HC2F4+ 1.00 + 102.00429 1 102.00424 -0.45 HC[13C]F4+ 0.72 + 103.00857 1 103.00760 -9.43 H[13C]2F4+ 1.00 + 116.97392 1 0.00000 0.00 - 1.00 + 118.97345 1 0.00000 0.00 - 1.00 + 121.00768 1 0.00000 0.00 - 1.00 + 128.99448 1 128.99580 10.26 HC3OF4+ 1.00 + 130.00317 1 0.00000 0.00 - 1.00 + 147.99758 1 147.99421 -22.79 HC3OF5+ 1.00 + 149.00275 1 0.00000 0.00 - 1.00 + 150.00509 1 0.00000 0.00 - 1.00 + 166.99348 1 166.99261 -5.21 HC3OF6+ 0.99 + 167.07833 1 0.00000 0.00 - 1.00 + 167.99596 1 167.99596 0.03 HC2[13C]OF6+ 1.00 + 187.04571 1 0.00000 0.00 - 1.00 + 234.94002 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 76 +PK$PEAK: m/z int. rel.int. + 23.99904 157.11 0 + 25.00750 265.45 0 + 29.00281 360608.31 283 + 29.97361 45.94 0 + 30.00690 6399.70 5 + 30.99837 48849.52 38 + 31.99011 5381.33 4 + 33.01277 1586.75 1 + 39.02353 929.64 0 + 41.00262 206.48 0 + 41.03917 969.78 0 + 42.04676 1093.61 0 + 42.99845 1115.11 0 + 43.99148 2010.45 1 + 45.00009 474.98 0 + 46.99316 32577.19 25 + 48.00071 10883.61 8 + 49.00880 21395.68 16 + 49.99653 37611.42 29 + 51.00452 1271272.57 999 + 51.06603 466.45 0 + 51.12223 31.30 0 + 51.15640 165.30 0 + 51.51733 116.22 0 + 51.54254 153.98 0 + 51.56442 36.40 0 + 51.60079 119.57 0 + 51.62841 117.58 0 + 51.70025 124.89 0 + 52.00791 14090.52 11 + 53.03884 507.53 0 + 54.04607 70.82 0 + 55.05460 2690.39 2 + 56.05996 68.49 0 + 60.00210 505.47 0 + 60.01949 230.35 0 + 60.98726 40.84 0 + 61.99621 1282.17 1 + 63.00412 5168.03 4 + 65.00204 489.64 0 + 65.99061 2277.63 1 + 66.99809 2280.02 1 + 68.06197 207.72 0 + 68.99465 95409.95 74 + 69.99858 1513.57 1 + 71.01042 65599.36 51 + 72.01449 1031.36 0 + 73.99723 1091.63 0 + 74.03675 101.24 0 + 77.99127 2651.94 2 + 78.91990 100.71 0 + 78.99896 20329.82 15 + 80.00586 2854.20 2 + 80.99416 2660.82 2 + 82.00219 17283.23 13 + 83.00416 593.78 0 + 96.98954 4256.80 3 + 97.99639 1177.41 0 + 99.00530 38860.41 30 + 99.99510 6737.98 5 + 101.00112 435342.95 342 + 102.00429 13648.34 10 + 103.00857 39.10 0 + 116.97392 1152.80 0 + 118.97345 365.00 0 + 121.00768 402.38 0 + 128.99448 100.90 0 + 130.00317 93.33 0 + 147.99758 129.94 0 + 149.00275 25788.97 20 + 150.00509 793.53 0 + 166.99348 7238.82 5 + 167.07833 382.47 0 + 167.99596 151.74 0 + 187.04571 99.23 0 + 234.94002 707.74 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__ETHANE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__ETHANE.txt new file mode 100644 index 00000000000..754b0edf7e9 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__ETHANE.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__ETHANE +RECORD_TITLE: ethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.12.18 +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: ethane +CH$NAME: ethane28nudged +CH$COMPOUND_CLASS: CH +CH$FORMULA: C2H6 +CH$EXACT_MASS: 30.04695 +CH$SMILES: CC +CH$IUPAC: InChI=1S/C2H6/c1-2/h1-2H3 +CH$LINK: CAS 74-84-0 +CH$LINK: PUBCHEM CID:6324 +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$CHROMATOGRAPHY: KOVATS_RTI 200 +PK$SPLASH: splash10-004i-9000000000-bf642cfd2c96c56eb2e0 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01452 1 0.00000 0.00 - 1.00 + 27.02233 1 0.00000 0.00 - 1.00 + 28.03033 1 28.03075 15.04 H4C2+ 0.98 + 29.03780 1 0.00000 0.00 - 1.00 + 30.04589 1 0.00000 0.00 - 1.00 + 31.04941 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 26.01452 92527.35 115 + 27.02233 213036.96 266 + 28.03033 799697.83 999 + 29.03780 209165.62 261 + 30.04589 266008.67 332 + 31.04941 7055.63 8 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__FLUOROBENZENE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__FLUOROBENZENE.txt new file mode 100644 index 00000000000..80472294a01 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__FLUOROBENZENE.txt @@ -0,0 +1,174 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__FLUOROBENZENE +RECORD_TITLE: fluorobenzene; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.19 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: fluorobenzene +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C6H5F +CH$EXACT_MASS: 96.03753 +CH$SMILES: C1=CC=C(C=C1)F +CH$IUPAC: InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H +CH$LINK: CAS 462-06-6 +CH$LINK: PUBCHEM CID:10008 +SP$LINK: MC-2025A 250318.1519.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$CHROMATOGRAPHY: KOVATS_RTI 732 +PK$SPLASH: splash10-0002-9000000000-aaeb467ef9ae77720fc9 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 24.00031 1 23.99945 -35.77 C2+ 1.00 + 25.00749 1 25.00728 -8.54 HC2+ 1.00 + 26.01529 1 26.01510 -7.25 H2C2+ 0.98 + 27.02313 1 27.02293 -7.53 H3C2+ 0.98 + 30.96109 1 0.00000 0.00 - 1.00 + 30.99838 1 30.99785 -16.95 CF+ 0.99 + 33.01362 1 33.01350 -3.49 H2CF+ 0.99 + 36.00007 1 35.99945 -17.18 C3+ 0.97 + 37.00783 1 37.00728 -14.96 HC3+ 0.97 + 37.51186 1 0.00000 0.00 - 1.00 + 37.97478 1 0.00000 0.00 - 1.00 + 38.01564 1 38.01510 -14.17 H2C3+ 0.97 + 38.51797 1 0.00000 0.00 - 1.00 + 39.02360 1 39.02293 -17.26 H3C3+ 1.00 + 40.02807 1 40.02628 -44.68 H3C2[13C]+ 0.96 + 40.02807 2 40.03075 66.99 H4C3+ 0.97 + 43.99361 1 0.00000 0.00 - 1.00 + 45.01392 1 45.01350 -9.23 H2C2F+ 0.98 + 46.02205 1 46.02133 -15.65 H3C2F+ 0.98 + 46.50724 1 0.00000 0.00 - 1.00 + 47.01160 1 0.00000 0.00 - 1.00 + 47.51460 1 0.00000 0.00 - 1.00 + 48.01892 1 0.00000 0.00 - 1.00 + 48.52068 1 0.00000 0.00 - 1.00 + 49.00778 1 49.00728 -10.27 HC4+ 0.96 + 50.01572 1 50.01510 -12.37 H2C4+ 0.96 + 51.02312 1 51.02293 -3.79 H3C4+ 1.00 + 52.03071 1 52.02920 -28.96 H2[2H]C4+ 0.00 + 52.03071 2 52.03075 0.80 H4C4+ 0.99 + 53.03696 1 53.03411 -53.80 H4C3[13C]+ 1.00 + 53.03696 2 53.03858 30.48 H5C4+ 1.00 + 54.99896 1 54.99785 -20.10 C3F+ 0.97 + 56.00594 1 56.00568 -4.65 HC3F+ 0.97 + 57.01392 1 57.01350 -7.29 H2C3F+ 1.00 + 58.01763 1 58.01686 -13.28 H2C2[13C]F+ 0.75 + 58.01763 2 58.02133 63.77 H3C3F+ 0.97 + 60.00006 1 59.99945 -10.14 C5+ 0.95 + 61.00767 1 61.00728 -6.45 HC5+ 0.95 + 62.01528 1 62.01510 -2.88 H2C5+ 0.95 + 63.02320 1 63.02293 -4.34 H3C5+ 1.00 + 64.02690 1 64.02628 -9.66 H3C4[13C]+ 0.97 + 65.03848 1 65.03858 1.48 H5C5+ 0.95 + 66.99848 1 66.99785 -9.33 C4F+ 1.00 + 68.00608 1 68.00568 -5.89 HC4F+ 0.96 + 69.01367 1 69.01350 -2.40 H2C4F+ 0.96 + 70.02181 1 70.02133 -6.86 H3C4F+ 1.00 + 71.02512 1 71.02468 -6.13 H3C3[13C]F+ 1.00 + 72.00039 1 71.99945 -13.04 C6+ 0.94 + 73.00743 1 73.00728 -2.10 HC6+ 0.94 + 74.01536 1 74.01510 -3.49 H2C6+ 0.94 + 75.02319 1 75.02293 -3.51 H3C6+ 0.93 + 76.03061 1 76.03075 1.86 H4C6+ 1.00 + 77.03842 1 77.03703 -18.07 H3[2H]C6+ 0.00 + 77.03842 2 77.03858 2.03 H5C6+ 0.94 + 78.99777 1 78.99785 1.07 C5F+ 1.00 + 80.00595 1 80.00568 -3.38 HC5F+ 0.95 + 81.01388 1 81.01350 -4.63 H2C5F+ 0.99 + 82.01882 1 82.01686 -23.90 H2C4[13C]F+ 1.00 + 90.99729 1 90.99785 6.20 C6F+ 1.00 + 92.00594 1 92.00568 -2.83 HC6F+ 0.94 + 93.01342 1 93.01350 0.91 H2C6F+ 0.94 + 94.02173 1 94.02133 -4.26 H3C6F+ 0.94 + 95.02962 1 95.02915 -4.90 H4C6F+ 0.93 + 96.03758 1 96.03698 -6.25 H5C6F+ 1.00 + 96.52019 1 0.00000 0.00 - 1.00 + 97.04090 1 97.04033 -5.83 H5C5[13C]F+ 1.00 + 97.53967 1 0.00000 0.00 - 1.00 + 98.04450 1 98.04369 -8.27 H5C4[13C]2F+ 1.00 + 98.04450 2 98.04661 21.53 H4[2H]C5[13C]F+ 0.03 + 98.72106 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 64 +PK$PEAK: m/z int. rel.int. + 24.00031 95.90 0 + 25.00749 746.74 0 + 26.01529 5099.60 3 + 27.02313 4556.02 3 + 30.96109 157.36 0 + 30.99838 11596.79 8 + 33.01362 3331.17 2 + 36.00007 1800.34 1 + 37.00783 15850.15 11 + 37.51186 1870.44 1 + 37.97478 219.92 0 + 38.01564 22587.98 16 + 38.51797 595.10 0 + 39.02360 35856.34 26 + 40.02807 1263.01 0 + 43.99361 626.71 0 + 45.01392 4111.79 3 + 46.02205 3936.62 2 + 46.50724 216.47 0 + 47.01160 1639.67 1 + 47.51460 456.24 0 + 48.01892 17786.01 13 + 48.52068 1111.65 0 + 49.00778 13282.93 9 + 50.01572 95969.94 70 + 51.02312 44238.54 32 + 52.03071 9790.14 7 + 53.03696 385.77 0 + 54.99896 699.31 0 + 56.00594 4902.08 3 + 57.01392 24705.93 18 + 58.01763 1123.87 0 + 60.00006 1746.07 1 + 61.00767 11568.36 8 + 62.01528 11289.59 8 + 63.02320 33704.69 24 + 64.02690 1938.30 1 + 65.03848 856.75 0 + 66.99848 219.79 0 + 68.00608 31976.33 23 + 69.01367 39909.20 29 + 70.02181 254547.17 187 + 71.02512 11303.66 8 + 72.00039 940.66 0 + 73.00743 9987.53 7 + 74.01536 44598.90 32 + 75.02319 82667.33 60 + 76.03061 45242.91 33 + 77.03842 18783.01 13 + 78.99777 154.97 0 + 80.00595 674.79 0 + 81.01388 12023.77 8 + 82.01882 523.71 0 + 90.99729 92.13 0 + 92.00594 6804.68 5 + 93.01342 6951.12 5 + 94.02173 29699.98 21 + 95.02962 120184.68 88 + 96.03758 1354760.67 999 + 96.52019 328.30 0 + 97.04090 85251.46 62 + 97.53967 90.35 0 + 98.04450 2279.86 1 + 98.72106 19.28 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HBFO_1233XFB.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HBFO_1233XFB.txt new file mode 100644 index 00000000000..e418e5cf447 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HBFO_1233XFB.txt @@ -0,0 +1,188 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HBFO_1233XFB +RECORD_TITLE: 2-Bromo-3,3,3-trifluoropropene; 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: 2-Bromo-3,3,3-trifluoropropene +CH$NAME: HBFO-1233xfB +CH$COMPOUND_CLASS: Other +CH$FORMULA: C3H2BrF3 +CH$EXACT_MASS: 173.92920 +CH$SMILES: C=C(C(F)(F)F)Br +CH$IUPAC: InChI=1S/C3H2BrF3/c1-2(4)3(5,6)7/h1H2 +CH$LINK: CAS 1514-82-5 +CH$LINK: PUBCHEM CID:272696 +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$CHROMATOGRAPHY: KOVATS_RTI 574 +PK$SPLASH: splash10-00b9-5900000000-68d62484c4de7f3fbd92 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 49.98957 1 49.99626 133.78 CF2+ 1.00 + 50.99825 1 50.99961 26.72 [13C]F2+ 0.02 + 50.99825 2 51.00408 114.37 HCF2+ 0.99 + 54.99212 1 54.99785 104.28 C3F+ 1.00 + 56.00003 1 56.00121 21.06 C2[13C]F+ 0.05 + 56.00003 2 56.00568 100.89 HC3F+ 1.00 + 57.00794 1 57.00903 19.20 HC2[13C]F+ 0.16 + 57.00794 2 57.01350 97.61 H2C3F+ 0.97 + 61.99271 1 61.99626 57.23 C2F2+ 1.00 + 62.99947 1 63.00408 73.22 HC2F2+ 1.00 + 64.00747 1 64.01191 69.33 H2C2F2+ 1.00 + 68.99168 1 68.99466 43.21 CF3+ 1.00 + 69.99522 1 69.99802 39.94 [13C]F3+ 0.76 + 69.99522 2 70.00249 103.81 HCF3+ 1.00 + 73.99363 1 73.99626 35.51 C3F2+ 1.00 + 75.00157 1 74.99961 -26.10 C2[13C]F2+ 0.03 + 75.00157 2 75.00408 33.50 HC3F2+ 1.00 + 76.00824 1 76.00744 -10.56 HC2[13C]F2+ 0.34 + 76.00824 2 76.01191 48.26 H2C3F2+ 0.98 + 77.01463 1 77.01526 8.21 H2C2[13C]F2+ 1.00 + 78.91530 1 78.91779 31.54 Br+ 0.87 + 79.92404 1 79.92561 19.69 HBr+ 0.96 + 80.91360 1 80.91574 26.46 [81Br]+ 1.00 + 81.92233 1 81.92357 15.09 H[81Br]+ 1.00 + 90.91731 1 90.91779 5.27 CBr+ 1.00 + 91.92328 1 91.92561 25.39 HCBr+ 1.00 + 92.91598 1 92.91574 -2.57 C[81Br]+ 0.94 + 92.99442 1 92.99466 2.59 C3F3+ 1.00 + 93.92480 1 93.92357 -13.14 HC[81Br]+ 0.91 + 94.00224 1 93.99802 -44.94 C2[13C]F3+ 0.09 + 94.00224 2 94.00249 2.62 HC3F3+ 1.00 + 95.01083 1 95.00584 -52.51 HC2[13C]F3+ 0.03 + 95.01083 2 95.01031 -5.46 H2C3F3+ 1.00 + 96.01402 1 96.01367 -3.69 H2C2[13C]F3+ 1.00 + 104.93460 1 104.93344 -11.06 H2C2Br+ 1.00 + 105.92667 1 105.93679 95.57 H2C[13C]Br+ 0.28 + 106.93279 1 106.93139 -13.08 H2C2[81Br]+ 1.00 + 107.93608 1 107.93475 -12.36 H2C[13C][81Br]+ 1.00 + 109.91840 1 109.91619 -20.09 CFBr+ 0.94 + 110.92572 1 110.92402 -15.35 HCFBr+ 1.00 + 111.91500 1 111.91414 -7.65 CF[81Br]+ 1.00 + 111.91500 2 111.93184 150.49 H2CFBr+ 0.51 + 112.92575 1 112.92197 -33.48 HCF[81Br]+ 0.92 + 121.91704 1 121.91619 -6.95 C2FBr+ 1.00 + 122.92704 1 122.92402 -24.59 HC2FBr+ 0.98 + 123.93304 1 123.91414 -152.47 C2F[81Br]+ 0.54 + 123.93304 2 123.93184 -9.66 H2C2FBr+ 0.96 + 124.92666 1 124.92197 -37.55 HC2F[81Br]+ 1.00 + 124.92666 2 124.93520 68.34 H2C[13C]FBr+ 0.20 + 125.93282 1 125.92979 -24.03 H2C2F[81Br]+ 1.00 + 128.91790 1 128.91460 -25.63 CF2Br+ 0.99 + 130.91589 1 130.91255 -25.53 CF2[81Br]+ 0.99 + 134.92808 1 134.92402 -30.11 HC3FBr+ 1.00 + 136.92601 1 136.92197 -29.51 HC3F[81Br]+ 0.84 + 142.91079 1 142.93025 136.14 H2C2F2Br+ 0.51 + 154.93346 1 154.93025 -20.75 H2C3F2Br+ 1.00 + 155.93588 1 155.93360 -14.62 H2C2[13C]F2Br+ 1.00 + 156.93151 1 156.92820 -21.11 H2C3F2[81Br]+ 0.99 + 157.93415 1 157.93155 -16.45 H2C2[13C]F2[81Br]+ 1.00 + 159.91383 1 159.91300 -5.20 C2F3Br+ 0.90 + 161.91358 1 161.91095 -16.24 C2F3[81Br]+ 1.00 + 161.91358 2 161.92865 93.07 H2C2F3Br+ 0.51 + 172.92362 1 172.92082 -16.17 HC3F3Br+ 1.00 + 173.93244 1 173.92865 -21.80 H2C3F3Br+ 1.00 + 174.93409 1 174.91878 -87.54 HC3F3[81Br]+ 0.53 + 174.93409 2 174.93200 -11.93 H2C2[13C]F3Br+ 1.00 + 174.93409 3 174.93493 4.77 H[2H]C3F3Br+ 0.01 + 175.93032 1 175.92660 -21.14 H2C3F3[81Br]+ 1.00 + 175.93032 2 175.93536 28.64 H2C[13C]2F3Br+ 0.00 + 176.93323 1 176.92996 -18.51 H2C2[13C]F3[81Br]+ 1.00 + 176.93323 2 176.93288 -1.99 H[2H]C3F3[81Br]+ 0.02 +PK$NUM_PEAK: 77 +PK$PEAK: m/z int. rel.int. + 23.98683 251.10 2 + 24.99518 1844.54 19 + 26.00334 6323.42 65 + 27.00980 75.81 0 + 30.98741 7266.99 75 + 33.00353 56.91 0 + 35.98981 331.36 3 + 36.99787 720.47 7 + 38.00561 181.05 1 + 43.00977 143.63 1 + 43.99445 695.33 7 + 45.00631 2557.35 26 + 46.01304 263.51 2 + 49.98957 2375.46 24 + 50.99825 2635.50 27 + 54.99212 1276.38 13 + 56.00003 2804.16 29 + 57.00794 727.11 7 + 61.99271 21.46 0 + 62.99947 92.58 0 + 64.00747 520.77 5 + 68.99168 43960.80 454 + 69.99522 652.05 6 + 73.99363 1076.50 11 + 75.00157 26926.48 278 + 76.00824 2890.36 29 + 77.01463 29.45 0 + 78.91530 6566.64 67 + 79.92404 1074.22 11 + 80.91360 4657.03 48 + 81.92233 954.07 9 + 90.91731 616.76 6 + 91.92328 54.32 0 + 92.91598 676.97 7 + 92.99442 1783.99 18 + 93.92480 64.80 0 + 94.00224 976.56 10 + 95.01083 63699.34 659 + 96.01402 1891.11 19 + 103.92682 1772.94 18 + 104.93460 17509.11 181 + 105.92667 1445.90 14 + 106.93279 16933.37 175 + 107.93608 324.99 3 + 109.91840 300.89 3 + 110.92572 42.72 0 + 111.91500 259.09 2 + 112.92575 49.01 0 + 121.91704 110.56 1 + 122.92704 146.87 1 + 123.93304 1294.46 13 + 124.92666 137.43 1 + 125.93282 1082.38 11 + 126.00027 48.84 0 + 128.91790 11957.37 123 + 130.91589 11621.37 120 + 130.98631 720.30 7 + 134.92808 24.82 0 + 136.92601 35.13 0 + 142.91079 35.78 0 + 154.93346 12560.99 129 + 155.01483 1397.58 14 + 155.93588 360.87 3 + 156.93151 12362.18 127 + 157.01426 1381.20 14 + 157.93415 359.95 3 + 159.91383 89.90 0 + 161.91358 69.80 0 + 172.92362 253.91 2 + 173.93244 96540.53 999 + 174.02351 10246.69 106 + 174.93409 3197.27 33 + 175.02708 314.04 3 + 175.93032 96496.34 998 + 176.02282 10015.04 103 + 176.93323 2832.37 29 + 177.02750 212.82 2 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_122.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_122.txt new file mode 100644 index 00000000000..b316fbd8977 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_122.txt @@ -0,0 +1,219 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFC_122 +RECORD_TITLE: 1,2,2-trichloro-1,1-difluoro-ethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.19 +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: 1,2,2-trichloro-1,1-difluoro-ethane +CH$NAME: HCFC-122 +CH$COMPOUND_CLASS: HCFC +CH$FORMULA: C2HCl3F2 +CH$EXACT_MASS: 167.91119 +CH$SMILES: C(C(F)(F)Cl)(Cl)Cl +CH$IUPAC: InChI=1S/C2HCl3F2/c3-1(4)2(5,6)7/h1H +CH$LINK: CAS 354-21-2 +CH$LINK: PUBCHEM CID:9630 +SP$LINK: MC18-001 240403.1435.tank.5 +AC$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 697 +PK$SPLASH: splash10-001i-9200000000-009a4d4890b44f9b61b3 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 23.99951 1 23.99945 -2.44 C2+ 1.00 + 25.00736 1 25.00728 -3.34 HC2+ 1.00 + 30.99832 1 30.99785 -15.01 CF+ 0.99 + 34.96835 1 34.96830 -1.31 Cl+ 0.99 + 35.97665 1 35.97613 -14.48 HCl+ 0.96 + 36.96530 1 36.96535 1.46 [37Cl]+ 1.00 + 37.97355 1 37.97318 -9.77 H[37Cl]+ 1.00 + 42.99885 1 42.99785 -23.15 C2F+ 1.00 + 43.99260 1 0.00000 0.00 - 1.00 + 44.00313 1 44.00121 -43.65 C[13C]F+ 0.03 + 44.00313 2 44.00568 57.94 HC2F+ 1.00 + 45.00610 1 45.00903 65.20 HC[13C]F+ 1.00 + 46.96871 1 46.96830 -8.64 CCl+ 0.99 + 47.97646 1 47.97613 -6.90 HCCl+ 0.99 + 48.96607 1 48.96535 -14.62 C[37Cl]+ 0.98 + 49.97308 1 49.97318 1.98 HC[37Cl]+ 0.99 + 49.99647 1 49.99626 -4.25 CF2+ 0.99 + 51.00434 1 51.00408 -5.04 HCF2+ 1.00 + 56.97198 1 0.00000 0.00 - 1.00 + 57.97037 1 0.00000 0.00 - 1.00 + 58.96820 1 58.96830 1.77 C2Cl+ 0.94 + 59.97605 1 59.97613 1.32 HC2Cl+ 0.98 + 60.96662 1 60.96535 -20.77 C2[37Cl]+ 1.00 + 61.97402 1 61.97318 -13.57 HC2[37Cl]+ 1.00 + 61.99551 1 61.99626 12.06 C2F2+ 1.00 + 63.00403 1 63.00408 0.84 HC2F2+ 0.98 + 64.45370 1 0.00000 0.00 - 1.00 + 65.45174 1 0.00000 0.00 - 1.00 + 65.96662 1 65.96671 1.32 CFCl+ 0.88 + 66.46693 1 0.00000 0.00 - 1.00 + 66.97470 1 66.97453 -2.50 HCFCl+ 0.87 + 67.96488 1 67.96376 -16.52 CF[37Cl]+ 1.00 + 68.97283 1 68.97158 -18.09 HCF[37Cl]+ 1.00 + 69.93627 1 69.93716 12.68 Cl2+ 0.90 + 71.93432 1 71.93421 -1.57 Cl[37Cl]+ 1.00 + 77.96658 1 77.96671 1.63 C2FCl+ 0.97 + 78.97445 1 78.97453 1.04 HC2FCl+ 0.95 + 79.96465 1 79.96376 -11.17 C2F[37Cl]+ 0.99 + 80.97137 1 80.97158 2.62 HC2F[37Cl]+ 1.00 + 81.93721 1 81.93716 -0.65 CCl2+ 0.57 + 82.94547 1 82.94498 -5.88 HCCl2+ 0.57 + 83.94041 1 0.00000 0.00 - 1.00 + 84.94478 1 0.00000 0.00 - 1.00 + 85.94525 1 85.94539 1.59 H[13C]Cl[37Cl]+ 0.51 + 86.94506 1 0.00000 0.00 - 1.00 + 87.94823 1 87.94244 -65.87 H[13C][37Cl]2+ 0.75 + 93.93670 1 93.93716 4.86 C2Cl2+ 0.90 + 94.94600 1 94.94498 -10.72 HC2Cl2+ 0.61 + 95.93432 1 95.93421 -1.18 C2Cl[37Cl]+ 1.00 + 96.96452 1 96.96511 6.09 C2F2Cl+ 1.00 + 97.97280 1 97.97294 1.38 HC2F2Cl+ 0.98 + 98.96680 1 98.96216 -46.88 C2F2[37Cl]+ 0.83 + 99.97029 1 99.96999 -3.05 HC2F2[37Cl]+ 0.99 + 112.93599 1 112.93556 -3.81 C2FCl2+ 0.94 + 113.94355 1 113.94339 -1.45 HC2FCl2+ 0.92 + 114.93341 1 114.93261 -6.96 C2FCl[37Cl]+ 0.90 + 115.94065 1 115.94043 -1.86 HC2FCl[37Cl]+ 1.00 + 116.91404 1 116.90601 -68.69 CCl3+ 0.86 + 116.98526 1 0.00000 0.00 - 1.00 + 117.93753 1 117.93748 -0.38 HC2F[37Cl]2+ 1.00 + 118.90341 1 118.90306 -2.95 CCl2[37Cl]+ 1.00 + 120.90227 1 120.90011 -17.87 CCl[37Cl]2+ 1.00 + 128.90707 1 128.90601 -8.23 C2Cl3+ 0.83 + 130.90384 1 130.90306 -5.96 C2Cl2[37Cl]+ 0.84 + 131.93497 1 131.93396 -7.63 C2F2Cl2+ 0.57 + 132.94274 1 132.94179 -7.16 HC2F2Cl2+ 0.97 + 133.93801 1 0.00000 0.00 - 1.00 + 134.93983 1 134.93884 -7.35 HC2F2Cl[37Cl]+ 0.99 + 135.93982 1 135.94219 17.46 HC[13C]F2Cl[37Cl]+ 0.95 + 136.93655 1 136.93589 -4.83 HC2F2[37Cl]2+ 1.00 + 137.93938 1 137.93924 -0.99 HC[13C]F2[37Cl]2+ 1.00 + 147.90322 1 147.90441 8.06 C2FCl3+ 1.00 + 148.91273 1 148.91224 -3.31 HC2FCl3+ 1.00 + 148.98661 1 0.00000 0.00 - 1.00 + 149.90670 1 149.90146 -34.94 C2FCl2[37Cl]+ 0.66 + 149.90670 2 149.91559 59.32 HC[13C]FCl3+ 0.38 + 150.90998 1 150.90929 -4.59 HC2FCl2[37Cl]+ 0.99 + 150.98316 1 0.00000 0.00 - 1.00 + 151.91092 1 151.91264 11.34 HC[13C]FCl2[37Cl]+ 1.00 + 152.90669 1 152.90634 -2.31 HC2FCl[37Cl]2+ 1.00 + 167.91222 1 167.91064 -9.40 HC2F2Cl3+ 0.97 + 168.91186 1 168.91400 12.64 HC[13C]F2Cl3+ 1.00 + 168.99139 1 0.00000 0.00 - 1.00 + 169.90895 1 169.90769 -7.41 HC2F2Cl2[37Cl]+ 0.98 + 169.99026 1 0.00000 0.00 - 1.00 + 170.90871 1 170.91105 13.67 HC[13C]F2Cl2[37Cl]+ 1.00 + 171.90582 1 171.90474 -6.28 HC2F2Cl[37Cl]2+ 1.00 + 171.99037 1 0.00000 0.00 - 1.00 + 173.90196 1 173.90179 -0.97 HC2F2[37Cl]3+ 1.00 + 245.99547 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 88 +PK$PEAK: m/z int. rel.int. + 23.99951 349.85 1 + 25.00736 970.37 5 + 30.99832 9835.17 52 + 34.96835 8599.58 45 + 35.97665 1181.95 6 + 36.96530 2664.23 14 + 37.97355 317.71 1 + 42.99885 1118.30 5 + 43.99260 2874.14 15 + 44.00313 4069.63 21 + 45.00610 81.22 0 + 46.96871 11887.15 63 + 47.97646 11852.38 62 + 48.96607 3839.56 20 + 49.97308 3777.46 20 + 49.99647 3256.28 17 + 51.00434 1161.33 6 + 56.97198 417.39 2 + 57.97037 201.39 1 + 58.96820 931.08 4 + 59.97605 1697.77 9 + 60.96662 221.16 1 + 61.97402 529.12 2 + 61.99551 580.48 3 + 63.00403 3473.51 18 + 64.45370 48.78 0 + 65.45174 113.95 0 + 65.96662 1478.01 7 + 66.46693 21.88 0 + 66.97470 10356.30 54 + 67.96488 230.73 1 + 68.97283 1734.82 9 + 69.93627 366.81 1 + 71.93432 207.42 1 + 77.96658 3293.58 17 + 78.97445 4181.63 22 + 79.96465 1031.49 5 + 80.97137 1188.58 6 + 81.93721 4042.39 21 + 82.94547 188179.09 999 + 83.94041 3956.66 21 + 84.94478 134139.69 712 + 85.94525 1522.11 8 + 86.94506 23383.54 124 + 87.94823 165.02 0 + 93.93670 291.33 1 + 94.94600 85.11 0 + 95.93432 164.45 0 + 96.96452 2579.20 13 + 97.97280 16743.65 88 + 98.96680 1035.83 5 + 99.97029 5289.50 28 + 112.93599 2483.87 13 + 113.94355 5374.59 28 + 114.93341 1666.59 8 + 115.94065 2974.24 15 + 116.91404 586.35 3 + 116.98526 72.39 0 + 117.93753 405.24 2 + 118.90341 461.04 2 + 120.90227 90.97 0 + 128.90707 1287.13 6 + 130.90384 1230.85 6 + 131.93497 1403.31 7 + 132.94274 43108.49 228 + 133.93801 1668.21 8 + 134.93983 27027.62 143 + 135.93982 633.90 3 + 136.93655 3836.27 20 + 137.93938 23.62 0 + 147.90322 48.37 0 + 148.91273 2389.54 12 + 148.98661 193.77 1 + 149.90670 142.72 0 + 150.90998 2320.41 12 + 150.98316 174.33 0 + 151.91092 47.20 0 + 152.90669 708.30 3 + 167.91222 11124.08 59 + 168.91186 140.42 0 + 168.99139 55.64 0 + 169.90895 10568.57 56 + 169.99026 1334.52 7 + 170.90871 129.49 0 + 171.90582 3104.12 16 + 171.99037 306.24 1 + 173.90196 225.74 1 + 245.99547 162.83 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_122A.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_122A.txt new file mode 100644 index 00000000000..4b297784c69 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_122A.txt @@ -0,0 +1,256 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFC_122A +RECORD_TITLE: 1,1,2-trichloro-1,2-difluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.19 +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$NAME: 1,1,2-trichloro-1,2-difluoroethane +CH$NAME: HCFC-122a +CH$COMPOUND_CLASS: HCFC +CH$FORMULA: C2HCl3F2 +CH$EXACT_MASS: 167.91119 +CH$SMILES: C(C(F)(Cl)Cl)(F)Cl +CH$IUPAC: InChI=1S/C2HCl3F2/c3-1(6)2(4,5)7/h1H +CH$LINK: CAS 354-15-4 +CH$LINK: PUBCHEM CID:92756 +SP$LINK: MC18-001 240403.1435.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$CHROMATOGRAPHY: KOVATS_RTI 701 +PK$SPLASH: splash10-0f89-5900000000-6448864bcc9b825736d2 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 23.99937 1 23.99945 3.39 C2+ 0.98 + 25.00734 1 25.00728 -2.54 HC2+ 1.00 + 26.01333 1 26.01063 -103.74 HC[13C]+ 0.55 + 26.01495 1 0.00000 0.00 - 1.00 + 29.03936 1 0.00000 0.00 - 1.00 + 30.99834 1 0.00000 0.00 - 1.00 + 34.96835 1 34.96830 -1.31 Cl+ 1.00 + 35.97656 1 35.97613 -11.98 HCl+ 1.00 + 36.96532 1 36.96535 0.92 [37Cl]+ 0.97 + 37.97365 1 37.97318 -12.40 H[37Cl]+ 0.92 + 39.02347 1 0.00000 0.00 - 1.00 + 41.03938 1 0.00000 0.00 - 1.00 + 42.99855 1 42.99785 -16.17 C2F+ 1.00 + 43.05460 1 0.00000 0.00 - 1.00 + 44.00478 1 44.00121 -81.14 C[13C]F+ 0.03 + 44.00478 2 44.00568 20.44 HC2F+ 1.00 + 45.00899 1 45.00903 0.99 HC[13C]F+ 1.00 + 46.96872 1 46.96830 -8.85 CCl+ 1.00 + 47.97644 1 47.97613 -6.48 HCCl+ 1.00 + 48.96589 1 48.96535 -10.95 C[37Cl]+ 0.93 + 49.97366 1 49.97318 -9.62 HC[37Cl]+ 0.94 + 51.00451 1 51.00408 -8.38 HCF2+ 0.99 + 53.96647 1 0.00000 0.00 - 1.00 + 56.06295 1 0.00000 0.00 - 1.00 + 56.46898 1 0.00000 0.00 - 1.00 + 56.97186 1 0.00000 0.00 - 1.00 + 57.07023 1 0.00000 0.00 - 1.00 + 57.46768 1 0.00000 0.00 - 1.00 + 57.97040 1 0.00000 0.00 - 1.00 + 58.96850 1 58.96830 -3.32 C2Cl+ 1.00 + 59.97622 1 59.97613 -1.51 HC2Cl+ 0.99 + 60.96688 1 60.96535 -25.03 C2[37Cl]+ 0.85 + 61.97289 1 61.97318 4.66 HC2[37Cl]+ 0.94 + 61.99614 1 61.99626 1.90 C2F2+ 0.98 + 63.00417 1 63.00408 -1.38 HC2F2+ 1.00 + 64.00793 1 64.00744 -7.69 HC[13C]F2+ 1.00 + 64.95760 1 0.00000 0.00 - 1.00 + 65.96658 1 65.96671 1.93 CFCl+ 1.00 + 66.97485 1 66.97453 -4.74 HCFCl+ 0.99 + 67.96555 1 67.96376 -26.38 CF[37Cl]+ 0.91 + 68.97194 1 68.97158 -5.19 HCF[37Cl]+ 1.00 + 69.93657 1 69.93716 8.39 Cl2+ 0.96 + 69.97505 1 69.97494 -1.61 H[13C]F[37Cl]+ 0.96 + 70.07775 1 0.00000 0.00 - 1.00 + 71.08525 1 0.00000 0.00 - 1.00 + 71.93362 1 71.93421 8.16 Cl[37Cl]+ 0.98 + 73.93336 1 73.93126 -28.45 [37Cl]2+ 1.00 + 77.96679 1 77.96671 -1.06 C2FCl+ 0.99 + 78.97445 1 78.97453 1.04 HC2FCl+ 0.99 + 79.96469 1 79.96376 -11.67 C2F[37Cl]+ 0.95 + 80.97159 1 80.97158 -0.10 HC2F[37Cl]+ 0.95 + 81.93721 1 81.93716 -0.65 CCl2+ 1.00 + 82.94539 1 82.94498 -4.92 HCCl2+ 0.99 + 83.93651 1 83.93421 -27.44 CCl[37Cl]+ 0.83 + 84.94269 1 84.94203 -7.75 HCCl[37Cl]+ 0.98 + 85.93896 1 0.00000 0.00 - 1.00 + 86.93994 1 86.93908 -9.87 HC[37Cl]2+ 1.00 + 87.94457 1 87.94244 -24.26 H[13C][37Cl]2+ 1.00 + 93.93728 1 93.93716 -1.31 C2Cl2+ 1.00 + 94.94495 1 94.94051 -46.75 C[13C]Cl2+ 0.04 + 94.94495 2 94.94498 0.34 HC2Cl2+ 0.57 + 95.93425 1 95.93421 -0.45 C2Cl[37Cl]+ 1.00 + 96.96377 1 96.96511 13.82 C2F2Cl+ 0.74 + 97.97308 1 97.97294 -1.48 HC2F2Cl+ 0.99 + 98.96698 1 0.00000 0.00 - 1.00 + 99.97029 1 99.96999 -3.05 HC2F2[37Cl]+ 0.94 + 100.93649 1 100.93556 -9.21 CFCl2+ 1.00 + 101.93956 1 101.93891 -6.33 [13C]FCl2+ 1.00 + 102.93356 1 102.93261 -9.23 CFCl[37Cl]+ 0.99 + 103.93665 1 103.93596 -6.59 [13C]FCl[37Cl]+ 1.00 + 104.93046 1 104.92966 -7.63 CF[37Cl]2+ 1.00 + 105.93424 1 105.93301 -11.57 [13C]F[37Cl]2+ 1.00 + 112.93610 1 112.93556 -4.78 C2FCl2+ 1.00 + 113.94383 1 113.94339 -3.91 HC2FCl2+ 0.98 + 114.93352 1 114.93261 -7.92 C2FCl[37Cl]+ 0.98 + 115.94089 1 115.94043 -3.93 HC2FCl[37Cl]+ 1.00 + 116.91899 1 116.90601 -111.02 CCl3+ 0.77 + 116.91899 2 116.92966 91.26 C2F[37Cl]2+ 0.52 + 116.98094 1 0.00000 0.00 - 1.00 + 117.93747 1 117.93748 0.13 HC2F[37Cl]2+ 0.90 + 118.90416 1 118.90306 -9.26 CCl2[37Cl]+ 1.00 + 120.90065 1 120.90011 -4.47 CCl[37Cl]2+ 1.00 + 128.90675 1 128.90601 -5.74 C2Cl3+ 0.85 + 128.97135 1 0.00000 0.00 - 1.00 + 129.91516 1 0.00000 0.00 - 1.00 + 130.90366 1 130.90306 -4.59 C2Cl2[37Cl]+ 0.88 + 131.93365 1 131.93396 2.37 C2F2Cl2+ 0.56 + 132.94320 1 0.00000 0.00 - 1.00 + 133.94208 1 0.00000 0.00 - 1.00 + 134.94023 1 0.00000 0.00 - 1.00 + 135.94162 1 0.00000 0.00 - 1.00 + 136.93701 1 0.00000 0.00 - 1.00 + 137.93956 1 0.00000 0.00 - 1.00 + 147.90545 1 147.90441 -7.01 C2FCl3+ 0.85 + 148.91314 1 148.91224 -6.06 HC2FCl3+ 1.00 + 149.90311 1 149.90146 -10.99 C2FCl2[37Cl]+ 0.88 + 150.91092 1 150.90929 -10.82 HC2FCl2[37Cl]+ 0.94 + 152.90838 1 152.90634 -13.36 HC2FCl[37Cl]2+ 1.00 + 166.90165 1 166.90282 6.99 C2F2Cl3+ 1.00 + 167.91222 1 167.91064 -9.40 HC2F2Cl3+ 0.98 + 167.99332 1 0.00000 0.00 - 1.00 + 168.90381 1 168.89987 -23.35 C2F2Cl2[37Cl]+ 1.00 + 168.90381 2 168.91400 60.30 HC[13C]F2Cl3+ 0.38 + 169.90871 1 169.90769 -6.00 HC2F2Cl2[37Cl]+ 1.00 + 169.99292 1 0.00000 0.00 - 1.00 + 170.90678 1 170.89692 -57.72 C2F2Cl[37Cl]2+ 0.38 + 170.90678 2 170.91105 24.96 HC[13C]F2Cl2[37Cl]+ 0.38 + 171.90625 1 171.90474 -8.78 HC2F2Cl[37Cl]2+ 1.00 + 171.99111 1 0.00000 0.00 - 1.00 + 173.90326 1 173.90179 -8.45 HC2F2[37Cl]3+ 1.00 +PK$NUM_PEAK: 105 +PK$PEAK: m/z int. rel.int. + 23.99937 1640.05 4 + 25.00734 4266.58 11 + 26.01333 175.58 0 + 26.01495 50.03 0 + 29.03936 116.42 0 + 30.99834 48667.64 127 + 34.96835 24814.91 64 + 35.97656 2607.94 6 + 36.96532 8296.35 21 + 37.97365 927.01 2 + 39.02347 172.65 0 + 41.03938 237.46 0 + 42.99855 3762.94 9 + 43.05460 355.21 0 + 44.00478 22805.19 59 + 45.00899 446.37 1 + 46.96872 26940.67 70 + 47.97644 12136.11 31 + 48.96589 9301.91 24 + 49.97366 4133.98 10 + 51.00451 3704.87 9 + 53.96647 34.15 0 + 56.06295 84.32 0 + 56.46898 70.28 0 + 56.97186 931.09 2 + 57.07023 178.98 0 + 57.46768 46.81 0 + 57.97040 507.92 1 + 58.96850 3944.91 10 + 59.97622 10999.31 28 + 60.96688 1525.72 3 + 61.97289 3700.50 9 + 61.99614 4481.06 11 + 63.00417 9625.77 25 + 64.00793 183.03 0 + 64.95760 165.41 0 + 65.96658 20793.91 54 + 66.97485 155072.25 405 + 67.96555 7415.19 19 + 68.97194 48844.34 127 + 69.93657 1070.64 2 + 69.97505 570.67 1 + 70.07775 77.71 0 + 71.08525 171.20 0 + 71.93362 672.19 1 + 73.93336 55.47 0 + 77.96679 11153.43 29 + 78.97445 15770.07 41 + 79.96469 3729.93 9 + 80.97159 5210.97 13 + 81.93721 8179.77 21 + 82.94539 118548.80 309 + 83.93651 6400.02 16 + 84.94269 76069.65 198 + 85.93896 1509.91 3 + 86.93994 11604.84 30 + 87.94457 80.28 0 + 93.93728 1988.59 5 + 94.94495 1386.48 3 + 95.93425 1362.74 3 + 96.96377 5607.03 14 + 97.97308 41977.00 109 + 98.96698 2346.61 6 + 99.97029 14112.85 36 + 100.93649 382232.76 999 + 101.93956 4088.36 10 + 102.93356 247341.42 646 + 103.93665 2604.65 6 + 104.93046 37309.31 97 + 105.93424 388.45 1 + 112.93610 7185.63 18 + 113.94383 14526.49 37 + 114.93352 5063.65 13 + 115.94089 9068.04 23 + 116.91899 1518.48 3 + 116.98094 169.06 0 + 117.93747 1605.68 4 + 118.90416 906.05 2 + 120.90065 268.31 0 + 128.90675 923.80 2 + 128.97135 174.17 0 + 129.91516 346.07 0 + 130.90366 850.58 2 + 131.93365 4118.73 10 + 132.94320 298531.35 780 + 133.94208 8172.97 21 + 134.94023 189976.95 496 + 135.94162 4139.79 10 + 136.93701 28377.79 74 + 137.93956 553.26 1 + 147.90545 268.83 0 + 148.91314 758.53 1 + 149.90311 247.04 0 + 150.91092 817.20 2 + 152.90838 240.08 0 + 166.90165 147.46 0 + 167.91222 3341.69 8 + 167.99332 474.18 1 + 168.90381 191.00 0 + 169.90871 2970.21 7 + 169.99292 366.62 0 + 170.90678 185.88 0 + 171.90625 909.27 2 + 171.99111 113.28 0 + 173.90326 53.05 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_124.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_124.txt new file mode 100644 index 00000000000..4ccb4310cc2 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_124.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFC_124 +RECORD_TITLE: 1,1,1,2-tetrafluoro-2-chloroethane; 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: 1,1,1,2-tetrafluoro-2-chloroethane +CH$NAME: HCFC-124 +CH$COMPOUND_CLASS: HCFC +CH$FORMULA: C2HClF4 +CH$EXACT_MASS: 135.97029 +CH$SMILES: C(C(F)(F)F)(F)Cl +CH$IUPAC: InChI=1S/C2HClF4/c3-1(4)2(5,6)7/h1H +CH$LINK: CAS 2837-89-0 +CH$LINK: PUBCHEM CID:17822 +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$CHROMATOGRAPHY: KOVATS_RTI 448 +PK$SPLASH: splash10-0gb9-9500000000-bf6d66108b1a369c2790 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 51.00379 1 51.00408 5.74 HCF2+ 1.00 + 66.97334 1 66.97453 17.80 HCFCl+ 0.76 + 68.99304 1 68.99466 23.49 CF3+ 1.00 + 81.99881 1 82.00249 44.83 HC2F3+ 1.00 + 100.99915 1 101.00089 17.22 HC2F4+ 0.98 + 116.97165 1 116.97134 -2.66 HC2F3Cl+ 0.76 + 135.96570 1 135.96974 29.73 HC2F4Cl+ 1.00 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 51.00379 1534.88 584 + 66.97334 2429.79 924 + 68.99304 1219.98 464 + 81.99881 49.94 19 + 100.99915 2624.24 999 + 116.97165 714.39 271 + 135.96570 76.49 29 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_132.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_132.txt new file mode 100644 index 00000000000..fc86b30d6ab --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_132.txt @@ -0,0 +1,205 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFC_132 +RECORD_TITLE: 1,2-dichloro-1,2-difluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.12 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: 1,2-dichloro-1,2-difluoroethane +CH$NAME: HCFC-132 +CH$COMPOUND_CLASS: HCFC +CH$FORMULA: C2H2Cl2F2 +CH$EXACT_MASS: 133.95016 +CH$SMILES: C(C(F)Cl)(F)Cl +CH$IUPAC: InChI=1S/C2H2Cl2F2/c3-1(5)2(4)6/h1-2H +CH$LINK: CAS 431-06-1 +CH$LINK: PUBCHEM CID:33241 +SP$LINK: MC-2019C 240506.0040.tank.5 +AC$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 666 +PK$SPLASH: splash10-014i-9100000000-bf369d946a729852a8b4 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 23.99943 1 23.99945 0.89 C2+ 0.98 + 25.00734 1 25.00728 -2.54 HC2+ 0.98 + 26.01520 1 26.01510 -3.79 H2C2+ 1.00 + 27.01951 1 27.01846 -39.00 H2C[13C]+ 0.96 + 29.97916 1 0.00000 0.00 - 1.00 + 30.99823 1 30.99785 -12.11 CF+ 0.99 + 31.98995 1 0.00000 0.00 - 1.00 + 33.01397 1 33.01350 -14.10 H2CF+ 1.00 + 34.01699 1 34.01686 -3.84 H2[13C]F+ 1.00 + 34.96846 1 34.96830 -4.46 Cl+ 1.00 + 35.97661 1 35.97613 -13.37 HCl+ 1.00 + 36.96563 1 36.96535 -7.47 [37Cl]+ 0.95 + 37.97367 1 37.97318 -12.93 H[37Cl]+ 0.88 + 39.48779 1 0.00000 0.00 - 1.00 + 39.99174 1 0.00000 0.00 - 1.00 + 40.99343 1 0.00000 0.00 - 1.00 + 42.99855 1 42.99785 -16.17 C2F+ 0.98 + 44.00561 1 44.00568 1.58 HC2F+ 0.98 + 45.01402 1 45.01350 -11.45 H2C2F+ 1.00 + 46.01725 1 46.01686 -8.49 H2C[13C]F+ 1.00 + 46.96883 1 46.96830 -11.20 CCl+ 0.75 + 47.47304 1 0.00000 0.00 - 1.00 + 47.97650 1 47.97613 -7.73 HCCl+ 1.00 + 48.98443 1 48.98395 -9.71 H2CCl+ 1.00 + 49.97414 1 49.97318 -19.23 HC[37Cl]+ 0.95 + 50.98194 1 50.98100 -18.36 H2C[37Cl]+ 0.91 + 51.98552 1 51.98436 -22.33 H2[13C][37Cl]+ 0.70 + 53.96718 1 53.96671 -8.76 FCl+ 0.76 + 56.97198 1 0.00000 0.00 - 1.00 + 57.97082 1 0.00000 0.00 - 1.00 + 58.96861 1 58.96830 -5.19 C2Cl+ 0.74 + 59.97650 1 59.97613 -6.18 HC2Cl+ 0.96 + 60.98327 1 60.98395 11.22 H2C2Cl+ 0.74 + 61.97502 1 61.97318 -29.70 HC2[37Cl]+ 1.00 + 63.00449 1 63.00408 -6.46 HC2F2+ 0.98 + 64.01231 1 64.01191 -6.28 H2C2F2+ 1.00 + 65.01607 1 65.01526 -12.42 H2C[13C]F2+ 0.97 + 65.96702 1 65.96671 -4.74 CFCl+ 0.75 + 66.97533 1 66.97453 -11.91 HCFCl+ 1.00 + 67.97735 1 67.97789 7.90 H[13C]FCl+ 0.97 + 68.97231 1 68.97158 -10.55 HCF[37Cl]+ 1.00 + 69.80000 1 0.00000 0.00 - 1.00 + 69.93662 1 69.93716 7.68 Cl2+ 0.92 + 69.97567 1 69.97494 -10.47 H[13C]F[37Cl]+ 1.00 + 69.97567 2 69.97786 31.28 [2H]CF[37Cl]+ 0.01 + 71.93434 1 71.93421 -1.85 Cl[37Cl]+ 0.97 + 76.98078 1 0.00000 0.00 - 1.00 + 77.96717 1 77.96671 -5.93 C2FCl+ 0.74 + 78.97524 1 78.97453 -8.96 HC2FCl+ 1.00 + 79.98155 1 79.98081 -9.26 [2H]C2FCl+ 0.00 + 79.98155 2 79.98236 10.09 H2C2FCl+ 0.97 + 80.97223 1 80.97158 -8.00 HC2F[37Cl]+ 1.00 + 81.97917 1 81.97941 2.89 H2C2F[37Cl]+ 1.00 + 82.94564 1 82.94498 -7.93 HCCl2+ 1.00 + 83.93613 1 0.00000 0.00 - 1.00 + 84.94286 1 84.94203 -9.75 HCCl[37Cl]+ 0.96 + 86.94051 1 86.93908 -16.43 HC[37Cl]2+ 1.00 + 93.93736 1 93.93716 -2.16 C2Cl2+ 0.57 + 94.94567 1 0.00000 0.00 - 1.00 + 95.94902 1 95.95281 39.47 H2C2Cl2+ 0.56 + 96.94404 1 0.00000 0.00 - 1.00 + 97.97346 1 97.97294 -5.35 HC2F2Cl+ 0.74 + 98.98182 1 0.00000 0.00 - 1.00 + 99.97534 1 0.00000 0.00 - 1.00 + 100.97880 1 0.00000 0.00 - 1.00 + 101.98197 1 0.00000 0.00 - 1.00 + 102.93307 1 0.00000 0.00 - 1.00 + 112.93619 1 112.93556 -5.58 C2FCl2+ 0.57 + 113.94418 1 113.94339 -6.98 HC2FCl2+ 1.00 + 114.94917 1 114.94674 -21.14 HC[13C]FCl2+ 0.05 + 114.94917 2 114.95121 17.75 H2C2FCl2+ 0.90 + 115.94172 1 115.94043 -11.08 HC2FCl[37Cl]+ 1.00 + 116.94826 1 116.94379 -38.22 HC[13C]FCl[37Cl]+ 0.05 + 116.94826 2 116.94826 -0.00 H2C2FCl[37Cl]+ 1.00 + 117.94113 1 117.93748 -30.91 HC2F[37Cl]2+ 1.00 + 118.94747 1 118.94531 -18.16 H2C2F[37Cl]2+ 1.00 + 131.93464 1 131.93396 -5.13 C2F2Cl2+ 0.57 + 132.94286 1 132.94179 -8.06 HC2F2Cl2+ 0.56 + 133.95130 1 0.00000 0.00 - 1.00 + 134.95035 1 0.00000 0.00 - 1.00 + 135.94831 1 0.00000 0.00 - 1.00 + 136.95060 1 0.00000 0.00 - 1.00 + 137.94528 1 0.00000 0.00 - 1.00 + 138.94830 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 80 +PK$PEAK: m/z int. rel.int. + 23.99943 2189.74 2 + 25.00734 8639.77 8 + 26.01520 16305.85 16 + 27.01951 382.55 0 + 29.97916 30.32 0 + 30.99823 51988.49 53 + 31.98995 2254.63 2 + 33.01397 19432.39 19 + 34.01699 127.15 0 + 34.96846 26314.66 26 + 35.97661 6640.03 6 + 36.96563 9060.37 9 + 37.97367 2533.52 2 + 39.48779 192.43 0 + 39.99174 295.11 0 + 40.99343 88.22 0 + 42.99855 3344.96 3 + 44.00561 36495.43 37 + 45.01402 39391.76 40 + 46.01725 738.77 0 + 46.96883 17980.69 18 + 47.47304 54.79 0 + 47.97650 17895.51 18 + 48.98443 68226.57 69 + 49.97414 6003.58 6 + 50.98194 24495.09 25 + 51.98552 357.37 0 + 53.96718 108.27 0 + 56.97198 293.24 0 + 57.97082 96.25 0 + 58.96861 2878.16 2 + 59.97650 12152.16 12 + 60.98327 5356.28 5 + 61.97502 3661.93 3 + 63.00449 31462.16 32 + 64.01231 33911.34 34 + 65.01607 782.06 0 + 65.96702 6199.62 6 + 66.97533 978332.96 999 + 67.97735 11380.79 11 + 68.97231 313271.77 319 + 69.80000 15.97 0 + 69.93662 823.04 0 + 69.97567 3358.32 3 + 71.93434 499.32 0 + 76.98078 138.30 0 + 77.96717 6817.65 6 + 78.97524 213143.95 217 + 79.98155 29019.40 29 + 80.97223 71241.70 72 + 81.97917 8897.01 9 + 82.94564 8071.59 8 + 83.93613 442.07 0 + 84.94286 5356.91 5 + 86.94051 770.67 0 + 93.93736 453.58 0 + 94.94567 19895.90 20 + 95.94902 1225.39 1 + 96.94404 12683.30 12 + 97.97346 47357.18 48 + 98.98182 386604.15 394 + 99.97534 22290.33 22 + 100.97880 123615.97 126 + 101.98197 2765.48 2 + 102.93307 394.91 0 + 112.93619 808.04 0 + 113.94418 2538.91 2 + 114.94917 1951.53 1 + 115.94172 1575.90 1 + 116.94826 1121.48 1 + 117.94113 169.19 0 + 118.94747 44.71 0 + 131.93464 484.97 0 + 132.94286 1584.06 1 + 133.95130 102148.15 104 + 134.95035 3031.92 3 + 135.94831 66928.04 68 + 136.95060 1509.65 1 + 137.94528 10281.22 10 + 138.94830 173.98 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_132A.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_132A.txt new file mode 100644 index 00000000000..59c6282ab0b --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_132A.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFC_132A +RECORD_TITLE: 1,1-dichloro-2,2-difluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.12 +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$NAME: 1,1-dichloro-2,2-difluoroethane +CH$NAME: HCFC-132a +CH$COMPOUND_CLASS: HCFC +CH$FORMULA: C2H2Cl2F2 +CH$EXACT_MASS: 133.95016 +CH$SMILES: C(C(Cl)Cl)(F)F +CH$IUPAC: InChI=1S/C2H2Cl2F2/c3-1(4)2(5)6/h1-2H +CH$LINK: CAS 471-43-2 +CH$LINK: PUBCHEM CID:33240 +SP$LINK: MC-2019D 240425.1141.tank.3 +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$CHROMATOGRAPHY: KOVATS_RTI 669 +PK$SPLASH: splash10-014i-9100000000-3934f8ee45b19a914c7f +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 25.00714 1 25.00728 5.46 HC2+ 1.00 + 26.01498 1 26.01510 4.67 H2C2+ 1.00 + 30.99823 1 30.99785 -12.11 CF+ 1.00 + 33.01390 1 33.01350 -11.98 H2CF+ 1.00 + 34.96855 1 34.96830 -7.03 Cl+ 0.94 + 35.97633 1 35.97613 -5.58 HCl+ 1.00 + 36.96571 1 36.96535 -9.63 [37Cl]+ 1.00 + 45.01378 1 45.01350 -6.12 H2C2F+ 1.00 + 46.96874 1 46.96830 -9.28 CCl+ 0.76 + 47.97568 1 47.97613 9.36 HCCl+ 0.88 + 48.98442 1 48.98395 -9.51 H2CCl+ 0.99 + 49.97501 1 49.97318 -36.64 HC[37Cl]+ 1.00 + 50.98142 1 50.98100 -8.16 H2C[37Cl]+ 1.00 + 51.00461 1 51.00408 -10.34 HCF2+ 1.00 + 59.97637 1 59.97613 -4.02 HC2Cl+ 0.76 + 63.00442 1 63.00408 -5.35 HC2F2+ 1.00 + 64.01232 1 64.01191 -6.44 H2C2F2+ 1.00 + 66.97513 1 66.97453 -8.92 HCFCl+ 1.00 + 67.97825 1 67.97789 -5.34 H[13C]FCl+ 1.00 + 67.97825 2 67.98236 60.42 H2CFCl+ 1.00 + 68.97263 1 68.97158 -15.19 HCF[37Cl]+ 0.95 + 78.97512 1 78.97453 -7.44 HC2FCl+ 1.00 + 79.98121 1 79.97789 -41.55 HC[13C]FCl+ 0.22 + 79.98121 2 79.98236 14.35 H2C2FCl+ 0.94 + 80.97225 1 80.97158 -8.25 HC2F[37Cl]+ 1.00 + 81.97923 1 81.97941 2.16 H2C2F[37Cl]+ 1.00 + 82.94582 1 82.94498 -10.10 HCCl2+ 0.99 + 84.94268 1 84.94203 -7.63 HCCl[37Cl]+ 0.99 + 86.93961 1 86.93908 -6.08 HC[37Cl]2+ 1.00 + 94.94523 1 94.94498 -2.61 HC2Cl2+ 1.00 + 96.94364 1 96.94203 -16.59 HC2Cl[37Cl]+ 0.95 + 97.97277 1 97.97294 1.69 HC2F2Cl+ 1.00 + 98.98140 1 98.98076 -6.46 H2C2F2Cl+ 1.00 + 99.97776 1 99.96999 -77.76 HC2F2[37Cl]+ 0.75 + 99.97776 2 99.98412 63.57 H2C[13C]F2Cl+ 0.55 + 100.97825 1 100.97781 -4.35 H2C2F2[37Cl]+ 0.98 + 133.95048 1 0.00000 0.00 - 1.00 + 135.94769 1 0.00000 0.00 - 1.00 + 137.94460 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 25.00714 86.62 7 + 26.01498 266.66 22 + 30.99823 769.99 64 + 33.01390 213.32 17 + 34.96855 403.66 34 + 35.97633 86.73 7 + 36.96571 94.82 7 + 45.01378 507.78 42 + 46.96874 293.92 24 + 47.97568 368.78 31 + 48.98442 1106.30 93 + 49.97501 57.56 4 + 50.98142 342.82 28 + 51.00461 383.05 32 + 59.97637 198.21 16 + 63.00442 603.28 50 + 64.01232 557.42 46 + 66.97513 11856.97 999 + 67.97825 101.55 8 + 68.97263 4032.17 339 + 78.97512 3342.78 281 + 79.98121 361.11 30 + 80.97225 1147.68 96 + 81.97923 86.74 7 + 82.94582 1875.91 158 + 84.94268 1198.66 100 + 86.93961 163.36 13 + 94.94523 273.34 23 + 96.94364 190.17 16 + 97.97277 665.14 56 + 98.98140 7614.00 641 + 99.97776 317.80 26 + 100.97825 2535.87 213 + 133.95048 2022.58 170 + 135.94769 1312.02 110 + 137.94460 88.50 7 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_132B.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_132B.txt new file mode 100644 index 00000000000..abe3452ff7e --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_132B.txt @@ -0,0 +1,183 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFC_132B +RECORD_TITLE: 1,2-dichloro-1,1-difluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.12 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: 1,2-dichloro-1,1-difluoroethane +CH$NAME: HCFC-132b +CH$COMPOUND_CLASS: HCFC +CH$FORMULA: C2H2Cl2F2 +CH$EXACT_MASS: 133.95016 +CH$SMILES: C(C(F)(F)Cl)Cl +CH$IUPAC: InChI=1S/C2H2Cl2F2/c3-1-2(4,5)6/h1H2 +CH$LINK: CAS 1649-08-7 +CH$LINK: PUBCHEM CID:15442 +SP$LINK: MC-2019D 240425.1141.tank.3 +AC$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 623 +PK$SPLASH: splash10-0002-9100000000-a5e39a1f5215fbaab50c +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 23.99935 1 23.99945 4.23 C2+ 1.00 + 25.00781 1 25.00728 -21.34 HC2+ 1.00 + 26.01529 1 26.01510 -7.25 H2C2+ 1.00 + 30.99830 1 30.99785 -14.37 CF+ 0.99 + 33.01413 1 33.01350 -18.94 H2CF+ 1.00 + 34.96853 1 34.96830 -6.46 Cl+ 1.00 + 35.97656 1 35.97613 -11.98 HCl+ 0.98 + 36.96566 1 36.96535 -8.28 [37Cl]+ 0.99 + 37.97336 1 37.97318 -4.77 H[37Cl]+ 1.00 + 42.99890 1 42.99785 -24.31 C2F+ 1.00 + 44.00446 1 44.00568 27.72 HC2F+ 0.98 + 45.01402 1 45.01350 -11.45 H2C2F+ 1.00 + 46.01698 1 46.01686 -2.62 H2C[13C]F+ 0.72 + 46.96889 1 46.96830 -12.47 CCl+ 0.76 + 47.47338 1 0.00000 0.00 - 1.00 + 47.47349 1 0.00000 0.00 - 1.00 + 47.97643 1 47.97613 -6.27 HCCl+ 1.00 + 48.47232 1 0.00000 0.00 - 1.00 + 48.98463 1 48.98395 -13.80 H2CCl+ 1.00 + 49.97365 1 49.97318 -9.42 HC[37Cl]+ 0.91 + 49.99486 1 49.99626 27.96 CF2+ 1.00 + 50.98177 1 50.98100 -15.02 H2C[37Cl]+ 0.98 + 51.98533 1 51.98436 -18.68 H2[13C][37Cl]+ 0.71 + 56.97277 1 0.00000 0.00 - 1.00 + 58.96873 1 58.96830 -7.22 C2Cl+ 0.76 + 59.97626 1 59.97613 -2.18 HC2Cl+ 1.00 + 60.98132 1 60.98395 43.20 H2C2Cl+ 0.76 + 61.97441 1 61.97318 -19.86 HC2[37Cl]+ 0.97 + 61.99734 1 61.99626 -17.46 C2F2+ 1.00 + 63.00446 1 63.00408 -5.99 HC2F2+ 0.98 + 64.01225 1 64.01191 -5.35 H2C2F2+ 0.99 + 65.01633 1 65.01526 -16.42 H2C[13C]F2+ 1.00 + 65.96655 1 65.96671 2.38 CFCl+ 0.99 + 66.97512 1 66.97453 -8.77 HCFCl+ 0.92 + 67.96463 1 67.96376 -12.84 CF[37Cl]+ 1.00 + 68.97383 1 68.97158 -32.59 HCF[37Cl]+ 1.00 + 77.96705 1 77.96671 -4.40 C2FCl+ 0.76 + 78.97500 1 78.97453 -5.92 HC2FCl+ 1.00 + 79.98061 1 79.97789 -34.04 HC[13C]FCl+ 0.27 + 79.98061 2 79.98236 21.85 H2C2FCl+ 0.96 + 80.97209 1 80.97158 -6.27 HC2F[37Cl]+ 1.00 + 81.93737 1 81.93716 -2.60 CCl2+ 0.97 + 81.97865 1 81.97494 -45.29 HC[13C]F[37Cl]+ 0.30 + 81.97865 2 81.97941 9.24 H2C2F[37Cl]+ 1.00 + 82.94528 1 82.94498 -3.59 HCCl2+ 0.57 + 83.93532 1 83.93421 -13.26 CCl[37Cl]+ 1.00 + 84.96559 1 84.96511 -5.64 CF2Cl+ 1.00 + 85.96790 1 85.96847 6.58 [13C]F2Cl+ 1.00 + 85.96790 2 85.97294 58.57 HCF2Cl+ 0.76 + 86.96259 1 86.96216 -4.94 CF2[37Cl]+ 0.99 + 93.93770 1 93.93716 -5.78 C2Cl2+ 0.99 + 94.94542 1 94.94498 -4.61 HC2Cl2+ 0.95 + 95.94316 1 95.93421 -93.32 C2Cl[37Cl]+ 1.00 + 95.94316 2 95.94834 53.96 HC[13C]Cl2+ 1.00 + 95.94316 3 95.95281 100.55 H2C2Cl2+ 0.61 + 96.94393 1 96.94203 -19.58 HC2Cl[37Cl]+ 0.90 + 97.97336 1 97.97294 -4.33 HC2F2Cl+ 0.74 + 98.98172 1 98.98076 -9.69 H2C2F2Cl+ 0.99 + 99.98108 1 99.98412 30.36 H2C[13C]F2Cl+ 0.78 + 100.97869 1 100.97781 -8.71 H2C2F2[37Cl]+ 1.00 + 101.98196 1 101.98117 -7.79 H2C[13C]F2[37Cl]+ 1.00 + 113.94397 1 113.94339 -5.13 HC2FCl2+ 0.98 + 114.95178 1 114.95121 -4.96 H2C2FCl2+ 0.98 + 115.94276 1 115.94043 -20.05 HC2FCl[37Cl]+ 0.97 + 116.94871 1 116.94826 -3.85 H2C2FCl[37Cl]+ 0.96 + 117.94451 1 117.93748 -59.56 HC2F[37Cl]2+ 1.00 + 117.94451 2 117.95161 60.24 H2C[13C]FCl[37Cl]+ 1.00 + 118.94683 1 118.94531 -12.78 H2C2F[37Cl]2+ 1.00 + 133.95080 1 0.00000 0.00 - 1.00 + 134.95232 1 0.00000 0.00 - 1.00 + 135.94778 1 0.00000 0.00 - 1.00 + 136.01781 1 0.00000 0.00 - 1.00 + 136.95141 1 0.00000 0.00 - 1.00 + 137.94486 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 68 +PK$PEAK: m/z int. rel.int. + 23.99935 205.62 1 + 25.00781 729.08 4 + 26.01529 771.46 4 + 30.99830 5017.37 30 + 33.01413 1576.15 9 + 34.96853 3630.86 22 + 35.97656 746.19 4 + 36.96566 1177.71 7 + 37.97336 219.97 1 + 42.99890 382.83 2 + 44.00446 3232.62 19 + 45.01402 4220.54 25 + 46.01698 131.78 0 + 46.96889 2692.05 16 + 47.47338 173.47 1 + 47.47349 37.28 0 + 47.97643 3180.40 19 + 48.47232 80.39 0 + 48.98463 25372.94 156 + 49.97365 1135.26 6 + 49.99486 1661.95 10 + 50.98177 8280.15 50 + 51.98533 127.60 0 + 56.97277 133.49 0 + 58.96873 238.78 1 + 59.97626 956.59 5 + 60.98132 240.83 1 + 61.97441 317.33 1 + 61.99734 245.07 1 + 63.00446 3740.47 22 + 64.01225 6937.17 42 + 65.01633 57.64 0 + 65.96655 697.86 4 + 66.97512 2007.81 12 + 67.96463 218.53 1 + 68.97383 417.72 2 + 77.96705 724.53 4 + 78.97500 21937.08 134 + 79.98061 1929.38 11 + 80.97209 7091.61 43 + 81.93737 276.34 1 + 81.97865 549.33 3 + 82.94528 1098.53 6 + 83.93532 165.37 1 + 84.96559 26368.35 162 + 85.96790 196.95 1 + 86.96259 8463.56 52 + 93.93770 136.17 0 + 94.94542 4002.30 24 + 95.94316 85.37 0 + 96.94393 2703.07 16 + 97.97336 4896.04 30 + 98.98172 162474.28 999 + 99.98108 4632.67 28 + 100.97869 49398.34 303 + 101.98196 1051.92 6 + 113.94397 520.10 3 + 114.95178 2355.34 14 + 115.94276 338.22 2 + 116.94871 1523.26 9 + 117.94451 32.22 0 + 118.94683 175.13 1 + 133.95080 7576.01 46 + 134.95232 173.86 1 + 135.94778 4890.28 30 + 136.01781 314.50 1 + 136.95141 88.21 0 + 137.94486 732.01 4 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_132C.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_132C.txt new file mode 100644 index 00000000000..36ff31966d0 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_132C.txt @@ -0,0 +1,269 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFC_132C +RECORD_TITLE: 1,1-dichloro-1,2-difluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.12 +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$NAME: 1,1-dichloro-1,2-difluoroethane +CH$NAME: HCFC-132c +CH$COMPOUND_CLASS: HCFC +CH$FORMULA: C2H2Cl2F2 +CH$EXACT_MASS: 133.95016 +CH$SMILES: C(C(F)(Cl)Cl)F +CH$IUPAC: InChI=1S/C2H2Cl2F2/c3-2(4,6)1-5/h1H2 +CH$LINK: CAS 1842-05-3 +CH$LINK: PUBCHEM CID:33239 +AC$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 624 +PK$SPLASH: splash10-0udj-9500000000-1b0f52c82c553a63c361 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 23.99920 1 23.99945 10.48 C2+ 0.98 + 25.00711 1 25.00728 6.66 HC2+ 0.98 + 26.01497 1 26.01510 5.05 H2C2+ 0.99 + 27.01815 1 27.01846 11.34 H2C[13C]+ 1.00 + 30.99806 1 30.99785 -6.63 CF+ 0.99 + 31.98987 1 0.00000 0.00 - 1.00 + 33.01375 1 33.01350 -7.43 H2CF+ 1.00 + 34.01708 1 34.01686 -6.48 H2[13C]F+ 1.00 + 34.96824 1 34.96830 1.83 Cl+ 1.00 + 35.97646 1 35.97613 -9.20 HCl+ 1.00 + 36.96533 1 36.96535 0.65 [37Cl]+ 0.98 + 37.97339 1 37.97318 -5.56 H[37Cl]+ 0.96 + 42.01059 1 0.00000 0.00 - 1.00 + 42.99832 1 42.99785 -10.82 C2F+ 1.00 + 44.00561 1 44.00121 -100.00 C[13C]F+ 0.02 + 44.00561 2 44.00568 1.58 HC2F+ 1.00 + 45.01376 1 45.00903 -104.98 HC[13C]F+ 0.05 + 45.01376 2 45.01350 -5.67 H2C2F+ 1.00 + 46.01709 1 46.01686 -5.01 H2C[13C]F+ 1.00 + 46.96862 1 46.96830 -6.73 CCl+ 1.00 + 47.97630 1 47.97166 -96.74 [13C]Cl+ 0.03 + 47.97630 2 47.97613 -3.56 HCCl+ 1.00 + 48.98428 1 48.97948 -97.91 H[13C]Cl+ 0.01 + 48.98428 2 48.98395 -6.65 H2CCl+ 0.99 + 49.97570 1 49.96871 -139.89 [13C][37Cl]+ 0.03 + 49.97570 2 49.97318 -50.44 HC[37Cl]+ 1.00 + 50.98185 1 50.97653 -104.27 H[13C][37Cl]+ 0.01 + 50.98185 2 50.98100 -16.59 H2C[37Cl]+ 0.98 + 51.98507 1 51.98436 -13.68 H2[13C][37Cl]+ 1.00 + 53.96666 1 53.96671 0.88 FCl+ 0.76 + 56.97223 1 0.00000 0.00 - 1.00 + 57.97063 1 0.00000 0.00 - 1.00 + 58.96854 1 58.96830 -4.00 C2Cl+ 1.00 + 59.97624 1 59.97166 -76.38 C[13C]Cl+ 0.03 + 59.97624 2 59.97613 -1.85 HC2Cl+ 1.00 + 60.98305 1 60.97948 -58.48 HC[13C]Cl+ 0.06 + 60.98305 2 60.98395 14.83 H2C2Cl+ 1.00 + 61.97438 1 61.96871 -91.51 C[13C][37Cl]+ 0.02 + 61.97438 2 61.97318 -19.38 HC2[37Cl]+ 1.00 + 61.99668 1 61.98731 -151.15 H2C[13C]Cl+ 0.05 + 61.99668 2 61.99626 -6.81 C2F2+ 1.00 + 63.00430 1 62.99961 -74.40 C[13C]F2+ 0.02 + 63.00430 2 63.00408 -3.45 HC2F2+ 1.00 + 64.01221 1 64.00744 -74.55 HC[13C]F2+ 0.04 + 64.01221 2 64.01191 -4.72 H2C2F2+ 1.00 + 65.01590 1 65.01526 -9.80 H2C[13C]F2+ 1.00 + 65.96681 1 65.96671 -1.56 CFCl+ 1.00 + 66.97499 1 66.97006 -73.58 [13C]FCl+ 0.02 + 66.97499 2 66.97453 -6.83 HCFCl+ 1.00 + 67.96425 1 67.96376 -7.25 CF[37Cl]+ 1.00 + 68.97231 1 68.96711 -75.36 [13C]F[37Cl]+ 0.02 + 68.97231 2 68.97158 -10.55 HCF[37Cl]+ 0.96 + 69.93701 1 69.93716 2.10 Cl2+ 0.99 + 69.97585 1 69.97494 -13.05 H[13C]F[37Cl]+ 0.72 + 71.93437 1 71.93421 -2.27 Cl[37Cl]+ 0.94 + 73.93084 1 73.93126 5.64 [37Cl]2+ 1.00 + 77.96711 1 77.96671 -5.17 C2FCl+ 1.00 + 78.97530 1 78.97006 -66.32 C[13C]FCl+ 0.02 + 78.97530 2 78.97453 -9.72 HC2FCl+ 1.00 + 79.98132 1 79.97789 -42.92 HC[13C]FCl+ 0.30 + 79.98132 2 79.98081 -6.39 [2H]C2FCl+ 0.00 + 79.98132 3 79.98236 12.97 H2C2FCl+ 0.99 + 80.97231 1 80.96711 -64.19 C[13C]F[37Cl]+ 0.02 + 80.97231 2 80.97158 -8.99 HC2F[37Cl]+ 1.00 + 80.97231 3 80.98124 110.31 H[13C]2FCl+ 0.00 + 81.93714 1 81.93716 0.21 CCl2+ 1.00 + 81.97897 1 81.97494 -49.19 HC[13C]F[37Cl]+ 0.29 + 81.97897 2 81.97941 5.33 H2C2F[37Cl]+ 0.96 + 82.94559 1 82.94051 -61.22 [13C]Cl2+ 0.02 + 82.94559 2 82.94498 -7.33 HCCl2+ 1.00 + 83.93471 1 83.93421 -6.00 CCl[37Cl]+ 1.00 + 84.94391 1 84.93756 -74.74 [13C]Cl[37Cl]+ 0.02 + 84.94391 2 84.94203 -22.11 HCCl[37Cl]+ 1.00 + 85.93228 1 85.93126 -11.91 C[37Cl]2+ 1.00 + 85.93228 2 85.94539 152.52 H[13C]Cl[37Cl]+ 0.08 + 86.94212 1 86.93908 -34.95 HC[37Cl]2+ 1.00 + 93.93782 1 93.93716 -7.06 C2Cl2+ 0.57 + 94.94574 1 94.94498 -7.98 HC2Cl2+ 1.00 + 95.95114 1 95.94834 -29.22 HC[13C]Cl2+ 0.25 + 95.95114 2 95.95281 17.37 H2C2Cl2+ 1.00 + 96.94653 1 96.94203 -46.40 HC2Cl[37Cl]+ 0.87 + 96.94653 2 96.95616 99.35 H2C[13C]Cl2+ 0.01 + 97.97361 1 97.97294 -6.88 HC2F2Cl+ 1.00 + 98.98208 1 98.97629 -58.49 HC[13C]F2Cl+ 0.02 + 98.98208 2 98.98076 -13.33 H2C2F2Cl+ 1.00 + 99.97979 1 99.96999 -98.07 HC2F2[37Cl]+ 1.00 + 99.97979 2 99.98412 43.26 H2C[13C]F2Cl+ 0.88 + 99.97979 3 99.98704 72.49 H[2H]C2F2Cl+ 0.01 + 100.93642 1 100.93556 -8.52 CFCl2+ 1.00 + 100.97910 1 100.97334 -57.04 HC[13C]F2[37Cl]+ 0.02 + 100.97910 2 100.97781 -12.77 H2C2F2[37Cl]+ 1.00 + 100.97910 3 100.98747 82.89 H2[13C]2F2Cl+ 0.00 + 101.93933 1 101.93891 -4.07 [13C]FCl2+ 1.00 + 101.93933 2 101.94339 39.78 HCFCl2+ 1.00 + 101.98246 1 101.98117 -12.70 H2C[13C]F2[37Cl]+ 1.00 + 101.98246 2 101.98409 15.96 H[2H]C2F2[37Cl]+ 0.02 + 102.93414 1 102.93261 -14.86 CFCl[37Cl]+ 0.98 + 102.93414 2 102.94674 122.41 H[13C]FCl2+ 0.01 + 103.93712 1 103.93596 -11.12 [13C]FCl[37Cl]+ 1.00 + 103.93712 2 103.94043 31.89 HCFCl[37Cl]+ 1.00 + 104.93106 1 104.92966 -13.34 CF[37Cl]2+ 0.98 + 104.93106 2 104.94379 121.32 H[13C]FCl[37Cl]+ 0.03 + 105.93467 1 105.93301 -15.63 [13C]F[37Cl]2+ 1.00 + 105.93467 2 105.93748 26.57 HCF[37Cl]2+ 1.00 + 112.93668 1 112.93556 -9.92 C2FCl2+ 1.00 + 113.94484 1 113.94339 -12.77 HC2FCl2+ 1.00 + 114.94846 1 114.93261 -137.89 C2FCl[37Cl]+ 0.51 + 114.94846 2 114.94674 -14.96 HC[13C]FCl2+ 0.09 + 114.94846 3 114.95121 23.92 H2C2FCl2+ 1.00 + 115.94177 1 115.94043 -11.52 HC2FCl[37Cl]+ 1.00 + 115.94177 2 115.95456 110.36 H2C[13C]FCl2+ 0.02 + 116.94874 1 116.94379 -42.33 HC[13C]FCl[37Cl]+ 0.10 + 116.94874 2 116.94826 -4.10 H2C2FCl[37Cl]+ 1.00 + 117.93896 1 117.93748 -12.51 HC2F[37Cl]2+ 1.00 + 117.93896 2 117.95161 107.30 H2C[13C]FCl[37Cl]+ 0.10 + 118.94606 1 118.94531 -6.31 H2C2F[37Cl]2+ 1.00 + 130.99151 1 0.00000 0.00 - 1.00 + 131.93604 1 131.93396 -15.74 C2F2Cl2+ 1.00 + 132.00189 1 0.00000 0.00 - 1.00 + 132.94379 1 132.94179 -15.06 HC2F2Cl2+ 1.00 + 133.94504 1 133.93101 -104.72 C2F2Cl[37Cl]+ 0.74 + 133.94504 2 133.94514 0.77 HC[13C]F2Cl2+ 0.17 + 133.94504 3 133.94961 34.14 H2C2F2Cl2+ 0.81 + 134.94099 1 134.93884 -15.95 HC2F2Cl[37Cl]+ 1.00 + 135.94677 1 135.92806 -137.61 C2F2[37Cl]2+ 0.29 + 135.94677 2 135.94219 -33.67 HC[13C]F2Cl[37Cl]+ 0.26 + 135.94677 3 135.94666 -0.79 H2C2F2Cl[37Cl]+ 1.00 + 136.93864 1 136.93589 -20.10 HC2F2[37Cl]2+ 1.00 + 202.95258 1 0.00000 0.00 - 1.00 + 218.94907 1 0.00000 0.00 - 1.00 + 232.94271 1 0.00000 0.00 - 1.00 + 234.94316 1 0.00000 0.00 - 1.00 + 235.94918 1 0.00000 0.00 - 1.00 + 251.94547 1 0.00000 0.00 - 1.00 + 267.90785 1 0.00000 0.00 - 1.00 + 269.91262 1 0.00000 0.00 - 1.00 + 271.91060 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 92 +PK$PEAK: m/z int. rel.int. + 23.99920 4089.32 2 + 25.00711 14026.95 10 + 26.01497 21571.04 15 + 27.01815 317.14 0 + 30.99806 85070.66 61 + 31.98987 3815.28 2 + 33.01375 100382.13 72 + 34.01708 1027.04 0 + 34.96824 49711.26 35 + 35.97646 11173.90 8 + 36.96533 16367.45 11 + 37.97339 3773.03 2 + 42.01059 165.28 0 + 42.99832 6354.07 4 + 44.00561 66541.51 47 + 45.01376 57408.07 41 + 46.01709 1231.68 0 + 46.96862 34934.03 25 + 47.97630 13180.19 9 + 48.98428 111837.42 80 + 49.97570 4924.94 3 + 50.98185 36364.46 26 + 51.98507 344.84 0 + 53.96666 190.18 0 + 56.97223 579.75 0 + 57.97063 295.02 0 + 58.96854 5422.75 3 + 59.97624 20744.63 14 + 60.98305 10431.10 7 + 61.97438 7596.16 5 + 61.99668 5624.74 4 + 63.00430 56470.58 40 + 64.01221 56187.29 40 + 65.01590 1198.68 0 + 65.96681 53191.44 38 + 66.97499 60582.56 43 + 67.96425 18346.34 13 + 68.97231 20184.92 14 + 69.93701 1042.38 0 + 69.97585 303.92 0 + 71.93437 699.98 0 + 73.93084 48.64 0 + 77.96711 11636.43 8 + 78.97530 348142.61 250 + 79.98132 36195.52 26 + 80.97231 114219.66 82 + 81.93714 14773.42 10 + 81.97897 11926.69 8 + 82.94559 18758.19 13 + 83.93471 9957.72 7 + 84.94391 12726.30 9 + 85.93228 1695.29 1 + 86.94212 1933.51 1 + 93.93782 635.90 0 + 94.94574 22992.20 16 + 95.95114 2194.85 1 + 96.94653 17778.23 12 + 97.97361 67386.77 48 + 98.98208 1386134.53 999 + 99.97979 47410.27 34 + 100.93642 801736.13 577 + 100.97910 506987.58 365 + 101.93933 8610.96 6 + 101.98246 10147.65 7 + 102.93414 526671.16 379 + 103.93712 5625.93 4 + 104.93106 84554.36 60 + 105.93467 806.27 0 + 112.93668 1035.96 0 + 113.94484 7887.93 5 + 114.94846 2716.07 1 + 115.94177 5474.81 3 + 116.94874 1513.42 1 + 117.93896 854.63 0 + 118.94606 126.73 0 + 130.99151 31.45 0 + 131.93604 774.96 0 + 132.00189 63.81 0 + 132.94379 8840.53 6 + 133.94504 1292.05 0 + 134.94099 5481.49 3 + 135.94677 520.23 0 + 136.93864 806.60 0 + 202.95258 203.66 0 + 218.94907 427.18 0 + 232.94271 214.97 0 + 234.94316 475.11 0 + 235.94918 108.84 0 + 251.94547 168.97 0 + 267.90785 289.43 0 + 269.91262 552.94 0 + 271.91060 64.13 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_141B.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_141B.txt new file mode 100644 index 00000000000..e14ab221e39 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_141B.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFC_141B +RECORD_TITLE: 1,1-Dichloro-1-fluoroethane; 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$NAME: 1,1-Dichloro-1-fluoroethane +CH$NAME: HCFC-141b +CH$COMPOUND_CLASS: HCFC +CH$FORMULA: C2H3Cl2F +CH$EXACT_MASS: 115.95958 +CH$SMILES: CC(F)(Cl)Cl +CH$IUPAC: InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3 +CH$LINK: CAS 1717-00-6 +CH$LINK: PUBCHEM CID:15586 +AC$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 563 +PK$SPLASH: splash10-001i-9000000000-a37e557146afb30adaac +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01474 1 26.01510 13.90 H2C2+ 1.00 + 34.96817 1 34.96830 3.84 Cl+ 0.76 + 35.97570 1 35.97613 11.93 HCl+ 0.76 + 45.01245 1 45.01350 23.43 H2C2F+ 1.00 + 46.02046 1 46.01686 -78.24 H2C[13C]F+ 0.42 + 46.02046 2 46.02133 18.90 H3C2F+ 1.00 + 59.97512 1 59.97613 16.83 HC2Cl+ 1.00 + 60.98309 1 60.98395 14.17 H2C2Cl+ 0.98 + 61.97594 1 61.97318 -44.55 HC2[37Cl]+ 0.84 + 62.97997 1 62.98100 16.42 H2C2[37Cl]+ 0.98 + 78.97509 1 78.97453 -7.06 HC2FCl+ 0.76 + 79.98100 1 79.98236 16.97 H2C2FCl+ 1.00 + 80.98889 1 80.99018 15.96 H3C2FCl+ 0.98 + 81.98010 1 81.97941 -8.45 H2C2F[37Cl]+ 0.87 + 82.98595 1 82.98723 15.45 H3C2F[37Cl]+ 0.98 + 83.99387 1 83.99059 -39.08 H3C[13C]F[37Cl]+ 1.00 + 95.95145 1 95.95281 14.14 H2C2Cl2+ 0.94 + 97.94864 1 97.94986 12.42 H2C2Cl[37Cl]+ 0.94 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 26.01474 258.98 18 + 34.96817 290.69 20 + 35.97570 570.81 40 + 45.01245 4693.13 332 + 46.02046 257.64 18 + 59.97512 661.38 46 + 60.98309 4715.12 333 + 61.97594 268.56 19 + 62.97997 1516.41 107 + 78.97509 425.39 30 + 79.98100 4121.85 291 + 80.98889 14118.46 999 + 81.98010 1560.95 110 + 82.98595 4520.86 319 + 83.99387 76.91 5 + 95.95145 1272.05 90 + 97.94864 813.98 57 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_142B.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_142B.txt new file mode 100644 index 00000000000..9d69c9b1756 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_142B.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFC_142B +RECORD_TITLE: 1-Chloro-1,1-difluoroethane; 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$NAME: 1-Chloro-1,1-difluoroethane +CH$NAME: HCFC-142b +CH$COMPOUND_CLASS: HCFC +CH$FORMULA: C2H3ClF2 +CH$EXACT_MASS: 99.98913 +CH$SMILES: CC(F)(F)Cl +CH$IUPAC: InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3 +CH$LINK: CAS 75-68-3 +CH$LINK: PUBCHEM CID:6388 +AC$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 453 +PK$SPLASH: splash10-014i-9000000000-1e8ea871930f73c3d63f +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01407 1 26.01510 39.65 H2C2+ 1.00 + 30.99760 1 30.99785 8.21 CF+ 1.00 + 33.01314 1 33.01350 11.05 H2CF+ 1.00 + 34.96813 1 34.96830 4.98 Cl+ 0.97 + 35.97473 1 35.97613 38.89 HCl+ 0.94 + 36.96473 1 36.96535 16.88 [37Cl]+ 1.00 + 37.97296 1 37.97318 5.77 H[37Cl]+ 1.00 + 42.99789 1 42.99785 -0.82 C2F+ 1.00 + 45.01290 1 45.01350 13.43 H2C2F+ 1.00 + 46.01834 1 46.01686 -32.17 H2C[13C]F+ 0.57 + 46.01834 2 46.02133 64.97 H3C2F+ 1.00 + 46.96784 1 46.96830 9.88 CCl+ 0.76 + 47.97162 1 47.97613 94.00 HCCl+ 0.76 + 48.98261 1 48.98395 27.44 H2CCl+ 0.76 + 49.99551 1 49.99626 14.96 CF2+ 1.00 + 51.00271 1 51.00408 26.92 HCF2+ 1.00 + 58.96768 1 58.96830 10.58 C2Cl+ 1.00 + 59.97490 1 59.97613 20.49 HC2Cl+ 1.00 + 60.98304 1 60.98395 14.99 H2C2Cl+ 0.79 + 61.98591 1 61.97318 -205.38 HC2[37Cl]+ 0.80 + 61.98591 2 61.98731 22.57 H2C[13C]Cl+ 0.29 + 61.98591 3 61.99178 94.69 H3C2Cl+ 0.76 + 61.98591 4 61.99626 166.94 C2F2+ 1.00 + 62.99998 1 63.00408 65.12 HC2F2+ 1.00 + 64.01066 1 64.01191 19.49 H2C2F2+ 0.98 + 65.96518 1 65.96671 23.15 CFCl+ 0.76 + 66.97275 1 66.97453 26.61 HCFCl+ 0.76 + 78.97294 1 78.97453 20.16 HC2FCl+ 0.76 + 79.98097 1 79.98236 17.35 H2C2FCl+ 1.00 + 80.98807 1 80.98571 -29.11 H2C[13C]FCl+ 0.03 + 80.98807 2 80.99018 26.08 H3C2FCl+ 0.97 + 81.97911 1 81.97941 3.63 H2C2F[37Cl]+ 1.00 + 82.98576 1 82.98723 17.74 H3C2F[37Cl]+ 1.00 + 84.96387 1 84.96511 14.60 CF2Cl+ 0.99 + 85.96730 1 85.96847 13.56 [13C]F2Cl+ 1.00 + 85.96730 2 85.97294 65.55 HCF2Cl+ 1.00 + 86.96092 1 86.96216 14.26 CF2[37Cl]+ 1.00 + 97.97076 1 97.97294 22.21 HC2F2Cl+ 1.00 + 98.97576 1 98.98076 50.52 H2C2F2Cl+ 1.00 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 26.01407 212.67 4 + 30.99760 1341.59 25 + 33.01314 477.90 9 + 34.96813 564.34 10 + 35.97473 152.08 2 + 36.96473 160.55 3 + 37.97296 36.32 0 + 42.00995 52.80 0 + 42.99789 175.62 3 + 43.99003 770.56 14 + 44.95390 276.07 5 + 45.01290 12804.02 241 + 46.01834 515.65 9 + 46.96784 223.18 4 + 47.97162 307.28 5 + 48.98261 502.08 9 + 49.99551 478.24 9 + 51.00271 505.67 9 + 58.96768 69.84 1 + 59.97490 297.04 5 + 60.98304 2154.50 40 + 61.98591 130.02 2 + 62.99998 1409.81 26 + 63.96002 132.64 2 + 64.01066 4508.22 84 + 65.01870 52994.60 999 + 65.96518 127.33 2 + 66.02215 1213.83 22 + 66.97275 168.16 3 + 78.97294 589.94 11 + 79.98097 1637.43 30 + 80.98807 2498.21 47 + 81.97911 552.96 10 + 82.98576 760.35 14 + 84.96387 10517.73 198 + 85.96730 57.83 1 + 86.96092 3351.77 63 + 97.97076 41.57 0 + 98.97576 54.46 1 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_151A.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_151A.txt new file mode 100644 index 00000000000..b8e25d7ba49 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_151A.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFC_151A +RECORD_TITLE: 1-chloro-1-fluoroethane; 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$NAME: 1-chloro-1-fluoroethane +CH$NAME: HCFC-151a +CH$COMPOUND_CLASS: HCFC +CH$FORMULA: C2H4ClF +CH$EXACT_MASS: 81.99856 +CH$SMILES: CC(F)Cl +CH$IUPAC: InChI=1S/C2H4ClF/c1-2(3)4/h2H,1H3 +CH$LINK: CAS 1615-75-4 +CH$LINK: PUBCHEM CID:15373 +AC$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 533 +PK$SPLASH: splash10-0002-9000000000-f5ed62fe3e7b07829ae3 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 47.96649 1 47.97613 200.96 HCCl+ 0.89 + 48.97579 1 48.98395 166.70 H2CCl+ 1.00 + 49.96562 1 49.97318 151.29 HC[37Cl]+ 1.00 + 59.97146 1 59.97613 77.86 HC2Cl+ 0.76 + 60.97874 1 60.98395 85.51 H2C2Cl+ 1.00 + 61.98671 1 61.99178 81.78 H3C2Cl+ 1.00 + 62.98636 1 62.98100 -85.03 H2C2[37Cl]+ 0.70 + 62.98636 2 62.99513 139.30 H3C[13C]Cl+ 0.08 + 62.98636 3 62.99960 210.27 H4C2Cl+ 0.91 + 63.98499 1 63.98883 60.00 H3C2[37Cl]+ 1.00 + 64.99116 1 64.99665 84.54 H4C2[37Cl]+ 1.00 + 65.96237 1 65.96671 65.75 CFCl+ 0.76 + 66.97049 1 66.97453 60.36 HCFCl+ 0.98 + 68.96829 1 68.97158 47.74 HCF[37Cl]+ 1.00 + 78.97196 1 78.97453 32.57 HC2FCl+ 1.00 + 79.98008 1 79.98236 28.47 H2C2FCl+ 1.00 + 80.98653 1 80.99018 45.10 H3C2FCl+ 1.00 + 81.99583 1 81.99801 26.56 H4C2FCl+ 1.00 + 82.99394 1 82.98723 -80.82 H3C2F[37Cl]+ 0.70 + 82.99394 2 83.00136 89.43 H4C[13C]FCl+ 0.69 + 83.99367 1 83.99506 16.52 H4C2F[37Cl]+ 1.00 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 18.98397 232.65 5 + 23.98670 186.86 4 + 24.99498 837.62 19 + 25.97258 84.30 1 + 26.00304 3611.55 83 + 27.01123 9940.80 230 + 28.99119 1083.70 25 + 30.98712 1170.41 27 + 33.00358 270.60 6 + 34.95827 1383.90 32 + 35.96661 1562.32 36 + 36.95567 392.56 9 + 37.96424 392.25 9 + 42.00146 81.24 1 + 43.00905 241.62 5 + 43.99705 1753.09 40 + 45.00579 5609.01 129 + 46.01366 4270.94 98 + 47.02198 43162.74 999 + 47.96649 257.71 5 + 48.02637 954.21 22 + 48.95888 111.77 2 + 48.97579 53.67 1 + 49.96562 44.64 1 + 59.97146 401.99 9 + 60.97874 1112.26 25 + 61.98671 1721.95 39 + 62.98636 586.33 13 + 63.98499 506.04 11 + 64.99116 117.90 2 + 65.96237 132.86 3 + 66.97049 5187.22 120 + 68.96829 1583.49 36 + 78.97196 72.56 1 + 79.98008 73.36 1 + 80.98653 265.57 6 + 81.99583 4301.22 99 + 82.99394 140.05 3 + 83.99367 1349.70 31 + 234.93265 38.24 0 + 269.89585 39.47 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_21.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_21.txt new file mode 100644 index 00000000000..816b3348613 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_21.txt @@ -0,0 +1,163 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFC_21 +RECORD_TITLE: Dichlorofluoromethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.16 +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$NAME: Dichlorofluoromethane +CH$NAME: HCFC-21 +CH$COMPOUND_CLASS: HCFC +CH$FORMULA: CHCl2F +CH$EXACT_MASS: 101.94393 +CH$SMILES: C(F)(Cl)Cl +CH$IUPAC: InChI=1S/CHCl2F/c2-1(3)4/h1H +CH$LINK: CAS 75-43-4 +CH$LINK: PUBCHEM CID:6370 +SP$LINK: HCP-004Carba 240504.1429.tank.11 +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$CHROMATOGRAPHY: KOVATS_RTI 478 +PK$SPLASH: splash10-014i-9000000000-37eb4c7b6d384e8e29e2 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 18.99764 1 18.99785 11.30 F+ 1.00 + 23.98767 1 0.00000 0.00 - 1.00 + 24.98720 1 0.00000 0.00 - 1.00 + 29.00314 1 0.00000 0.00 - 1.00 + 30.99838 1 30.99785 -16.95 CF+ 0.99 + 31.99020 1 0.00000 0.00 - 1.00 + 33.01023 1 0.00000 0.00 - 1.00 + 33.45166 1 0.00000 0.00 - 1.00 + 33.48773 1 0.00000 0.00 - 1.00 + 33.49832 1 0.00000 0.00 - 1.00 + 33.99406 1 0.00000 0.00 - 1.00 + 34.48608 1 0.00000 0.00 - 1.00 + 34.96863 1 34.96830 -9.32 Cl+ 1.00 + 35.97668 1 35.97613 -15.31 HCl+ 1.00 + 36.96572 1 36.96535 -9.90 [37Cl]+ 0.97 + 37.97384 1 37.97318 -17.41 H[37Cl]+ 0.95 + 40.96891 1 0.00000 0.00 - 1.00 + 41.47284 1 0.00000 0.00 - 1.00 + 41.96749 1 0.00000 0.00 - 1.00 + 42.47146 1 0.00000 0.00 - 1.00 + 42.96645 1 0.00000 0.00 - 1.00 + 43.46965 1 0.00000 0.00 - 1.00 + 46.96883 1 46.96830 -11.20 CCl+ 1.00 + 47.97634 1 47.97613 -4.39 HCCl+ 0.99 + 48.96582 1 48.96535 -9.52 C[37Cl]+ 0.95 + 49.97355 1 49.97318 -7.42 HC[37Cl]+ 0.98 + 50.46842 1 0.00000 0.00 - 1.00 + 50.97709 1 50.97653 -10.91 H[13C][37Cl]+ 1.00 + 51.46663 1 0.00000 0.00 - 1.00 + 53.96703 1 53.96671 -5.98 FCl+ 0.95 + 55.96284 1 55.96376 16.39 F[37Cl]+ 1.00 + 65.96696 1 65.96671 -3.83 CFCl+ 0.75 + 66.97495 1 66.97453 -6.24 HCFCl+ 0.99 + 67.97310 1 0.00000 0.00 - 1.00 + 68.97200 1 68.97158 -6.06 HCF[37Cl]+ 1.00 + 69.61890 1 0.00000 0.00 - 1.00 + 69.93695 1 69.93716 2.96 Cl2+ 1.00 + 69.97520 1 69.97494 -3.76 H[13C]F[37Cl]+ 1.00 + 70.94545 1 0.00000 0.00 - 1.00 + 71.93422 1 71.93421 -0.18 Cl[37Cl]+ 0.96 + 72.94199 1 0.00000 0.00 - 1.00 + 73.93152 1 73.93126 -3.56 [37Cl]2+ 0.92 + 81.93739 1 81.93716 -2.85 CCl2+ 1.00 + 82.94510 1 0.00000 0.00 - 1.00 + 83.93463 1 83.93421 -5.04 CCl[37Cl]+ 0.98 + 84.94295 1 0.00000 0.00 - 1.00 + 85.93273 1 85.93126 -17.15 C[37Cl]2+ 0.86 + 86.94091 1 0.00000 0.00 - 1.00 + 100.93599 1 100.93556 -4.26 CFCl2+ 1.00 + 101.94398 1 101.94339 -5.84 HCFCl2+ 0.99 + 102.93334 1 102.93261 -7.09 CFCl[37Cl]+ 0.97 + 103.94103 1 103.94043 -5.73 HCFCl[37Cl]+ 0.99 + 104.93153 1 104.92966 -17.82 CF[37Cl]2+ 0.95 + 105.93806 1 105.93748 -5.43 HCF[37Cl]2+ 0.98 + 106.94408 1 106.94084 -30.30 H[13C]F[37Cl]2+ 1.00 + 184.95276 1 0.00000 0.00 - 1.00 + 202.95289 1 0.00000 0.00 - 1.00 + 218.94759 1 0.00000 0.00 - 1.00 + 234.94061 1 0.00000 0.00 - 1.00 + 267.90632 1 0.00000 0.00 - 1.00 + 269.90932 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 61 +PK$PEAK: m/z int. rel.int. + 18.99764 347.00 0 + 23.98767 180.72 0 + 24.98720 41.93 0 + 29.00314 189.67 0 + 30.99838 46970.27 35 + 31.99020 2175.64 1 + 33.01023 451.54 0 + 33.45166 20.89 0 + 33.48773 1720.09 1 + 33.49832 142.14 0 + 33.99406 169.89 0 + 34.48608 591.59 0 + 34.96863 71397.46 53 + 35.97668 9184.52 6 + 36.96572 23753.02 17 + 37.97384 3152.18 2 + 40.96891 2468.99 1 + 41.47284 975.80 0 + 41.96749 1581.54 1 + 42.47146 585.86 0 + 42.96645 213.06 0 + 43.46965 66.58 0 + 46.96883 101991.17 76 + 47.97634 59443.41 44 + 48.96582 34258.97 25 + 49.97355 19233.63 14 + 50.46842 216.12 0 + 50.97709 163.40 0 + 51.46663 98.17 0 + 53.96703 189.59 0 + 55.96284 48.89 0 + 65.96696 32001.04 23 + 66.97495 1339145.28 999 + 67.97310 20701.82 15 + 68.97200 425043.35 317 + 69.61890 39.54 0 + 69.93695 3472.61 2 + 69.97520 4479.58 3 + 70.94545 160.57 0 + 71.93422 2392.85 1 + 72.94199 43.00 0 + 73.93152 400.06 0 + 81.93739 19105.62 14 + 82.94510 56165.17 41 + 83.93463 12605.80 9 + 84.94295 34848.21 25 + 85.93273 2293.78 1 + 86.94091 6010.46 4 + 100.93599 39298.81 29 + 101.94398 69276.59 51 + 102.93334 25895.69 19 + 103.94103 44213.20 32 + 104.93153 4245.54 3 + 105.93806 7137.49 5 + 106.94408 31.61 0 + 184.95276 164.03 0 + 202.95289 66.66 0 + 218.94759 141.67 0 + 234.94061 220.29 0 + 267.90632 242.87 0 + 269.90932 455.32 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_22.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_22.txt new file mode 100644 index 00000000000..b2a02226790 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_22.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFC_22 +RECORD_TITLE: Chlorodifluoromethane; 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: Chlorodifluoromethane +CH$NAME: HCFC-22 +CH$COMPOUND_CLASS: HCFC +CH$FORMULA: CHClF2 +CH$EXACT_MASS: 85.97348 +CH$SMILES: C(F)(F)Cl +CH$IUPAC: InChI=1S/CHClF2/c2-1(3)4/h1H +CH$LINK: CAS 75-45-6 +CH$LINK: PUBCHEM CID:6372 +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$CHROMATOGRAPHY: KOVATS_RTI 357 +PK$SPLASH: splash10-0udi-9000000000-f1bf52a1293b5d92037f +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99743 1 30.99785 13.70 CF+ 0.99 + 34.96789 1 34.96830 11.84 Cl+ 1.00 + 35.97556 1 35.97613 15.82 HCl+ 1.00 + 36.96499 1 36.96535 9.85 [37Cl]+ 0.93 + 37.97276 1 37.97318 11.04 H[37Cl]+ 1.00 + 46.96760 1 46.96830 14.99 CCl+ 1.00 + 47.97460 1 47.97166 -61.30 [13C]Cl+ 0.07 + 47.97460 2 47.97613 31.87 HCCl+ 0.76 + 48.96463 1 48.96535 14.79 C[37Cl]+ 1.00 + 85.97083 1 85.97294 24.49 HCF2Cl+ 0.99 + 87.96776 1 87.96999 25.30 HCF2[37Cl]+ 0.99 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 30.99743 39048.13 56 + 31.98989 5552.02 8 + 32.98398 99.40 0 + 34.96789 26070.21 37 + 35.97556 3460.25 4 + 36.96499 9154.47 13 + 37.97276 1102.35 1 + 46.96760 12406.82 17 + 47.97460 2387.19 3 + 48.96463 4202.50 6 + 49.99538 44169.27 63 + 51.00333 692404.83 999 + 52.00662 7557.51 10 + 53.96657 120.33 0 + 55.96118 66.15 0 + 65.96541 17791.93 25 + 66.97326 107134.21 154 + 67.96375 6854.51 9 + 68.97159 34147.30 49 + 69.97494 337.23 0 + 85.97083 16101.34 23 + 87.96776 5184.41 7 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_235FA.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_235FA.txt new file mode 100644 index 00000000000..ac51f115568 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_235FA.txt @@ -0,0 +1,281 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFC_235FA +RECORD_TITLE: 1-Chloro-1,1,3,3,3-pentafluoropropane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: 1-Chloro-1,1,3,3,3-pentafluoropropane +CH$NAME: HCFC-235fa +CH$COMPOUND_CLASS: HCFC +CH$FORMULA: C3H2ClF5 +CH$EXACT_MASS: 167.97652 +CH$SMILES: C(C(F)(F)F)C(F)(F)Cl +CH$IUPAC: InChI=1S/C3H2ClF5/c4-2(5,6)1-3(7,8)9/h1H2 +CH$LINK: CAS 460-92-4 +CH$LINK: PUBCHEM CID:68031 +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$CHROMATOGRAPHY: KOVATS_RTI 574 +PK$SPLASH: splash10-001i-9600000000-67c1d3bc75cf0262a0d1 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 23.99919 1 23.99945 10.89 C2+ 1.00 + 25.00707 1 25.00728 8.26 HC2+ 0.98 + 26.01494 1 26.01510 6.21 H2C2+ 1.00 + 27.02083 1 27.01846 -87.85 H2C[13C]+ 0.65 + 30.99798 1 30.99785 -4.05 CF+ 0.99 + 33.01372 1 33.01350 -6.52 H2CF+ 0.99 + 34.96806 1 34.96830 6.98 Cl+ 1.00 + 35.97619 1 35.97613 -1.69 HCl+ 1.00 + 36.96514 1 36.96535 5.79 [37Cl]+ 1.00 + 37.00479 1 37.00728 67.19 HC3+ 0.97 + 37.97317 1 37.97318 0.24 H[37Cl]+ 0.94 + 42.99849 1 42.99785 -14.78 C2F+ 1.00 + 44.00515 1 44.00121 -89.55 C[13C]F+ 0.02 + 44.00515 2 44.00568 12.04 HC2F+ 1.00 + 45.01379 1 45.00903 -105.65 HC[13C]F+ 0.03 + 45.01379 2 45.01350 -6.34 H2C2F+ 1.00 + 46.01704 1 46.01686 -3.92 H2C[13C]F+ 1.00 + 46.01704 2 46.01978 59.57 H[2H]C2F+ 0.01 + 46.96828 1 46.96830 0.51 CCl+ 1.00 + 47.97570 1 47.97166 -84.23 [13C]Cl+ 0.02 + 47.97570 2 47.97613 8.95 HCCl+ 1.00 + 48.98400 1 48.97948 -92.19 H[13C]Cl+ 0.01 + 48.98400 2 48.98395 -0.94 H2CCl+ 0.75 + 49.99601 1 49.99626 4.96 CF2+ 1.00 + 51.00402 1 50.99961 -86.41 [13C]F2+ 0.03 + 51.00402 2 51.00408 1.23 HCF2+ 1.00 + 52.00861 1 52.00744 -22.54 H[13C]F2+ 1.00 + 52.00861 2 52.01191 63.41 H2CF2+ 1.00 + 53.96530 1 53.96671 26.08 FCl+ 0.76 + 54.99504 1 54.99785 51.18 C3F+ 1.00 + 56.00494 1 56.00121 -66.61 C2[13C]F+ 0.08 + 56.00494 2 56.00568 13.21 HC3F+ 1.00 + 57.00464 1 57.00903 77.09 HC2[13C]F+ 0.04 + 58.96826 1 58.96830 0.75 C2Cl+ 0.76 + 59.97582 1 59.97613 5.15 HC2Cl+ 1.00 + 60.98364 1 60.97948 -68.15 HC[13C]Cl+ 0.03 + 60.98364 2 60.98395 5.15 H2C2Cl+ 1.00 + 61.99370 1 61.98731 -103.09 H2C[13C]Cl+ 0.05 + 61.99370 2 61.99626 41.26 C2F2+ 1.00 + 63.00383 1 62.99961 -66.94 C[13C]F2+ 0.02 + 63.00383 2 63.00408 4.01 HC2F2+ 1.00 + 64.01193 1 64.00744 -70.18 HC[13C]F2+ 0.03 + 64.01193 2 64.01191 -0.35 H2C2F2+ 1.00 + 65.01383 1 65.01526 22.04 H2C[13C]F2+ 0.99 + 65.01383 2 65.01818 66.98 H[2H]C2F2+ 0.01 + 65.96672 1 65.96671 -0.19 CFCl+ 1.00 + 66.97448 1 66.97006 -65.96 [13C]FCl+ 0.03 + 66.97448 2 66.97453 0.78 HCFCl+ 0.75 + 67.96358 1 67.96376 2.61 CF[37Cl]+ 1.00 + 68.99497 1 68.99466 -4.48 CF3+ 1.00 + 69.99830 1 69.99802 -4.06 [13C]F3+ 1.00 + 69.99830 2 70.00249 59.80 HCF3+ 0.99 + 70.96922 1 70.96830 -12.91 C3Cl+ 0.93 + 72.96481 1 72.96535 7.46 C3[37Cl]+ 1.00 + 73.99599 1 73.99626 3.62 C3F2+ 1.00 + 75.00384 1 74.99961 -56.36 C2[13C]F2+ 0.05 + 75.00384 2 75.00408 3.24 HC3F2+ 0.99 + 76.00825 1 76.00744 -10.69 HC2[13C]F2+ 1.00 + 76.00825 2 76.01191 48.12 H2C3F2+ 1.00 + 77.96624 1 77.96671 5.99 C2FCl+ 1.00 + 78.97474 1 78.97006 -59.23 C[13C]FCl+ 0.02 + 78.97474 2 78.97453 -2.63 HC2FCl+ 1.00 + 79.98214 1 79.97789 -53.17 HC[13C]FCl+ 0.03 + 79.98214 2 79.98236 2.72 H2C2FCl+ 0.94 + 80.97496 1 80.97158 -41.71 HC2F[37Cl]+ 1.00 + 80.97496 2 80.98571 132.78 H2C[13C]FCl+ 0.08 + 82.00093 1 82.00249 18.97 HC2F3+ 1.00 + 83.00948 1 83.00584 -43.84 HC[13C]F3+ 0.19 + 83.00948 2 83.01031 10.01 H2C2F3+ 0.99 + 84.01553 1 84.01367 -22.19 H2C[13C]F3+ 1.00 + 84.96555 1 84.96511 -5.17 CF2Cl+ 1.00 + 85.96864 1 85.96847 -2.03 [13C]F2Cl+ 1.00 + 85.96864 2 85.97294 49.97 HCF2Cl+ 0.98 + 86.96257 1 86.96216 -4.71 CF2[37Cl]+ 0.99 + 87.96579 1 87.96552 -3.12 [13C]F2[37Cl]+ 1.00 + 87.96579 2 87.96999 47.69 HCF2[37Cl]+ 1.00 + 89.96669 1 89.96671 0.19 C3FCl+ 1.00 + 90.98252 1 90.97453 -87.79 HC3FCl+ 0.76 + 91.96787 1 91.96376 -44.72 C3F[37Cl]+ 0.89 + 91.96787 2 91.98236 157.53 H2C3FCl+ 0.76 + 92.99440 1 92.99466 2.81 C3F3+ 1.00 + 94.00100 1 93.99802 -31.75 C2[13C]F3+ 0.32 + 94.00100 2 94.00249 15.81 HC3F3+ 1.00 + 95.00981 1 95.00584 -41.78 HC2[13C]F3+ 0.06 + 95.00981 2 95.01031 5.27 H2C3F3+ 0.99 + 96.01272 1 96.01367 9.85 H2C2[13C]F3+ 1.00 + 96.96453 1 96.96511 5.99 C2F2Cl+ 0.76 + 97.97299 1 97.97294 -0.56 HC2F2Cl+ 1.00 + 98.98110 1 98.97629 -48.59 HC[13C]F2Cl+ 0.03 + 98.98110 2 98.98076 -3.43 H2C2F2Cl+ 1.00 + 99.97241 1 99.96999 -24.25 HC2F2[37Cl]+ 1.00 + 99.97241 2 99.98412 117.09 H2C[13C]F2Cl+ 0.11 + 100.97832 1 100.97334 -49.32 HC[13C]F2[37Cl]+ 0.03 + 100.97832 2 100.97781 -5.05 H2C2F2[37Cl]+ 1.00 + 101.98255 1 101.98117 -13.58 H2C[13C]F2[37Cl]+ 1.00 + 108.96508 1 108.96511 0.28 C3F2Cl+ 0.77 + 109.98437 1 109.96847 -144.61 C2[13C]F2Cl+ 0.61 + 109.98437 2 109.97294 -103.96 HC3F2Cl+ 1.00 + 111.99375 1 111.99306 -6.12 C3F4+ 1.00 + 113.00142 1 112.99642 -44.26 C2[13C]F4+ 0.03 + 113.00142 2 113.00089 -4.70 HC3F4+ 1.00 + 114.00455 1 114.00424 -2.68 HC2[13C]F4+ 1.00 + 114.00455 2 114.00717 22.95 [2H]C3F4+ 0.01 + 114.00455 3 114.00871 36.53 H2C3F4+ 0.97 + 115.96371 1 115.96351 -1.69 C2F3Cl+ 0.95 + 116.97133 1 116.97134 0.07 HC2F3Cl+ 0.91 + 117.96260 1 117.96056 -17.26 C2F3[37Cl]+ 1.00 + 117.96260 2 117.97916 140.41 H2C2F3Cl+ 0.76 + 118.97934 1 118.96839 -92.05 HC2F3[37Cl]+ 1.00 + 118.97934 2 118.99147 101.93 C2F5+ 1.00 + 128.97186 1 128.97134 -4.04 HC3F3Cl+ 1.00 + 129.98282 1 129.97469 -62.52 HC2[13C]F3Cl+ 0.97 + 129.98282 2 129.97916 -28.13 H2C3F3Cl+ 0.76 + 130.97296 1 130.96839 -34.90 HC3F3[37Cl]+ 0.94 + 130.97296 2 130.99147 141.31 C3F5+ 1.00 + 132.00037 1 131.99482 -42.03 C2[13C]F5+ 0.05 + 132.00037 2 131.99929 -8.16 HC3F5+ 1.00 + 133.00872 1 133.00265 -45.66 HC2[13C]F5+ 0.03 + 133.00872 2 133.00712 -12.05 H2C3F5+ 1.00 + 134.01184 1 134.01047 -10.21 H2C2[13C]F5+ 1.00 + 134.01184 2 134.01339 11.60 H[2H]C3F5+ 0.01 + 135.01514 1 135.01383 -9.73 H2C[13C]2F5+ 1.00 + 146.96269 1 146.96192 -5.26 C3F4Cl+ 1.00 + 147.97107 1 147.96974 -8.98 HC3F4Cl+ 1.00 + 148.97918 1 148.95897 -135.68 C3F4[37Cl]+ 0.24 + 148.97918 2 148.97757 -10.83 H2C3F4Cl+ 1.00 + 149.98166 1 149.96679 -99.13 HC3F4[37Cl]+ 0.27 + 149.98166 2 149.98092 -4.92 H2C2[13C]F4Cl+ 1.00 + 149.98166 3 149.98384 14.56 H[2H]C3F4Cl+ 0.01 + 150.97603 1 150.97462 -9.36 H2C3F4[37Cl]+ 1.00 + 150.97603 2 150.98428 54.62 H2C[13C]2F4Cl+ 0.00 + 151.97916 1 151.97797 -7.82 H2C2[13C]F4[37Cl]+ 1.00 +PK$NUM_PEAK: 109 +PK$PEAK: m/z int. rel.int. + 23.99919 1032.28 0 + 24.97687 64.94 0 + 25.00707 4234.43 2 + 26.01494 9837.87 5 + 27.02083 342.74 0 + 29.03877 167.65 0 + 30.99798 74432.58 44 + 33.01372 24750.40 14 + 34.96806 16301.50 9 + 35.97619 5234.06 3 + 36.96514 5234.18 3 + 37.00479 1055.53 0 + 37.97317 1815.29 1 + 41.03905 382.63 0 + 42.01050 377.41 0 + 42.04655 390.17 0 + 42.99849 3529.16 2 + 44.00515 41982.60 25 + 45.01379 123877.29 74 + 45.98235 175.27 0 + 46.01704 2626.71 1 + 46.96828 4284.66 2 + 46.99921 680.89 0 + 47.97570 2293.73 1 + 48.98400 12682.76 7 + 49.99601 34001.39 20 + 51.00402 26932.67 16 + 52.00861 269.76 0 + 53.03859 183.56 0 + 53.96530 84.40 0 + 54.99504 4786.60 2 + 55.05457 1395.95 0 + 56.00494 3158.86 1 + 57.00464 21067.14 12 + 58.96826 843.88 0 + 59.97582 4846.43 2 + 60.01937 491.59 0 + 60.98364 7262.76 4 + 61.99370 3285.09 1 + 63.00383 31247.40 18 + 64.01193 206224.96 123 + 65.01383 4788.87 2 + 65.96672 7195.67 4 + 66.97448 4366.04 2 + 67.05448 103.48 0 + 67.90856 55.07 0 + 67.96358 2253.59 1 + 68.99497 1141028.13 682 + 69.99830 11736.23 7 + 70.07761 586.37 0 + 70.96922 105.04 0 + 72.96481 24.11 0 + 73.99599 8268.99 4 + 75.00384 16179.16 9 + 76.00825 442.91 0 + 77.96624 1106.82 0 + 78.97474 15127.04 9 + 79.98214 20719.82 12 + 80.97496 5691.61 3 + 82.00093 28752.19 17 + 83.00948 3680.10 2 + 83.08209 96.36 0 + 84.01553 42.49 0 + 84.96555 713274.02 426 + 85.96864 6995.62 4 + 86.96257 229655.98 137 + 87.96579 2155.34 1 + 89.96669 306.66 0 + 90.98252 249.16 0 + 91.96787 114.73 0 + 92.99440 29148.64 17 + 94.00100 3267.49 1 + 95.00981 3605.93 2 + 96.01272 88.03 0 + 96.96453 625.08 0 + 97.97299 4200.68 2 + 98.98110 9536.79 5 + 99.97241 2218.89 1 + 100.97832 2989.39 1 + 101.98255 24.02 0 + 103.05483 97.66 0 + 104.06192 99.32 0 + 108.96508 1731.89 1 + 109.98437 73.48 0 + 111.00421 2329.36 1 + 111.99375 1911.68 1 + 112.05442 78.32 0 + 113.00142 184970.43 110 + 114.00455 5705.99 3 + 115.96371 598.26 0 + 116.97133 168.82 0 + 117.96260 149.62 0 + 118.97934 34.11 0 + 128.97186 8356.66 4 + 129.98282 292.26 0 + 130.97296 2882.39 1 + 132.00037 7215.36 4 + 133.00872 1670369.81 999 + 134.01184 50748.64 30 + 135.01514 474.14 0 + 146.96269 206.61 0 + 147.97107 567.68 0 + 148.97918 169612.27 101 + 149.98166 5098.26 3 + 150.05941 269.05 0 + 150.97603 50546.27 30 + 151.97916 1555.56 0 + 152.05865 159.04 0 + 269.91197 51.89 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_31.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_31.txt new file mode 100644 index 00000000000..cf2cda40aa9 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFC_31.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFC_31 +RECORD_TITLE: Chlorofluoromethane; 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: Chlorofluoromethane +CH$NAME: HCFC-31 +CH$COMPOUND_CLASS: HCFC +CH$FORMULA: CH2ClF +CH$EXACT_MASS: 67.98291 +CH$SMILES: C(F)Cl +CH$IUPAC: InChI=1S/CH2ClF/c2-1-3/h1H2 +CH$LINK: CAS 593-70-4 +CH$LINK: PUBCHEM CID:11643 +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$CHROMATOGRAPHY: KOVATS_RTI 420 +PK$SPLASH: splash10-014i-9000000000-efa2468d77dc656d7c38 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99967 1 30.99785 -58.56 CF+ 0.99 + 33.01536 1 33.01350 -56.20 H2CF+ 1.00 + 34.01889 1 34.01686 -59.69 H2[13C]F+ 1.00 + 34.01889 2 34.01978 26.20 H[2H]CF+ 0.03 + 34.96984 1 34.96830 -43.92 Cl+ 1.00 + 35.97804 1 35.97613 -53.11 HCl+ 1.00 + 36.96692 1 36.96535 -42.36 [37Cl]+ 0.98 + 37.97512 1 37.97318 -51.11 H[37Cl]+ 0.67 + 46.97009 1 46.96830 -38.02 CCl+ 0.75 + 47.97768 1 47.97613 -32.32 HCCl+ 1.00 + 48.98442 1 48.98395 -9.51 H2CCl+ 0.97 + 49.97521 1 49.97318 -40.64 HC[37Cl]+ 0.92 + 50.98263 1 50.98100 -31.89 H2C[37Cl]+ 1.00 + 65.96827 1 65.96671 -23.69 CFCl+ 0.76 + 66.97580 1 66.97453 -18.93 HCFCl+ 0.75 + 67.98375 1 67.98236 -20.48 H2CFCl+ 1.00 + 68.98399 1 68.98571 24.97 H2[13C]FCl+ 0.75 + 68.98399 2 68.98863 67.32 H[2H]CFCl+ 0.02 + 69.98070 1 69.97941 -18.47 H2CF[37Cl]+ 1.00 + 70.98413 1 70.98276 -19.27 H2[13C]F[37Cl]+ 1.00 + 70.98413 2 70.98568 21.89 H[2H]CF[37Cl]+ 0.03 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 23.98955 196.65 0 + 30.99967 13474.78 24 + 33.01536 140808.12 254 + 33.48903 297.04 0 + 33.99018 182.59 0 + 34.01889 1519.57 2 + 34.96984 23721.21 42 + 35.97804 2117.24 3 + 36.96692 7758.84 14 + 37.97512 1202.31 2 + 46.97009 83694.05 151 + 47.97768 19491.70 35 + 48.98442 66249.87 119 + 49.97521 6848.68 12 + 50.98263 19496.00 35 + 53.96767 38.28 0 + 65.96827 1773.47 3 + 66.97580 13380.28 24 + 67.98375 551973.57 999 + 68.98399 8376.08 15 + 69.98070 178678.27 323 + 70.98413 1901.06 3 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFO_1131A.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFO_1131A.txt new file mode 100644 index 00000000000..743bc3aba13 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFO_1131A.txt @@ -0,0 +1,119 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFO_1131A +RECORD_TITLE: 1-chloro-1-fluoroethene; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.12 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: 1-chloro-1-fluoroethene +CH$NAME: HCFO-1131a +CH$NAME: Ms_Dominique +CH$COMPOUND_CLASS: HCFO +CH$FORMULA: C2H2ClF +CH$EXACT_MASS: 79.98291 +CH$SMILES: C=C(F)Cl +CH$IUPAC: InChI=1S/C2H2ClF/c1-2(3)4/h1H2 +CH$LINK: CAS 2317-91-1 +CH$LINK: PUBCHEM CID:75344 +AC$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 375 +PK$SPLASH: splash10-002b-9000000000-f7b2ce5de22b09179860 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 24.01590 1 0.00000 0.00 - 1.00 + 25.02353 1 0.00000 0.00 - 1.00 + 26.03139 1 0.00000 0.00 - 1.00 + 27.03531 1 0.00000 0.00 - 1.00 + 31.01305 1 0.00000 0.00 - 1.00 + 33.02731 1 0.00000 0.00 - 1.00 + 34.98185 1 0.00000 0.00 - 1.00 + 35.98985 1 0.00000 0.00 - 1.00 + 36.97841 1 0.00000 0.00 - 1.00 + 37.98648 1 0.00000 0.00 - 1.00 + 41.00609 1 0.00000 0.00 - 1.00 + 42.02268 1 0.00000 0.00 - 1.00 + 43.01061 1 0.00000 0.00 - 1.00 + 44.01720 1 0.00000 0.00 - 1.00 + 45.02534 1 0.00000 0.00 - 1.00 + 46.02854 1 0.00000 0.00 - 1.00 + 46.97898 1 0.00000 0.00 - 1.00 + 47.98602 1 0.00000 0.00 - 1.00 + 48.97916 1 0.00000 0.00 - 1.00 + 48.99242 1 0.00000 0.00 - 1.00 + 49.98317 1 0.00000 0.00 - 1.00 + 50.99135 1 0.00000 0.00 - 1.00 + 58.97629 1 58.96830 -135.41 C2Cl+ 0.75 + 59.98364 1 59.97613 -125.21 HC2Cl+ 0.98 + 60.99095 1 60.98395 -114.70 H2C2Cl+ 1.00 + 61.98071 1 61.97318 -121.50 HC2[37Cl]+ 0.96 + 61.98071 2 61.98731 106.47 H2C[13C]Cl+ 0.09 + 62.98782 1 62.98100 -108.21 H2C2[37Cl]+ 1.00 + 65.97231 1 65.96671 -84.93 CFCl+ 0.99 + 66.98021 1 66.97453 -84.77 HCFCl+ 0.76 + 67.96896 1 67.96376 -76.55 CF[37Cl]+ 1.00 + 68.99927 1 0.00000 0.00 - 1.00 + 77.97061 1 77.96671 -50.05 C2FCl+ 0.76 + 78.97855 1 78.97453 -50.87 HC2FCl+ 1.00 + 79.98640 1 79.97789 -106.43 HC[13C]FCl+ 0.02 + 79.98640 2 79.98236 -50.54 H2C2FCl+ 1.00 + 80.98573 1 80.98571 -0.22 H2C[13C]FCl+ 0.85 + 80.98573 2 80.98863 35.86 H[2H]C2FCl+ 0.01 + 81.98304 1 81.97494 -98.84 HC[13C]F[37Cl]+ 0.02 + 81.98304 2 81.97941 -44.31 H2C2F[37Cl]+ 1.00 + 82.98629 1 82.98276 -42.51 H2C[13C]F[37Cl]+ 1.00 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 24.01590 1792.18 15 + 25.02353 4903.45 42 + 26.03139 8915.15 77 + 27.03531 216.71 1 + 31.01305 7889.06 68 + 33.02731 515.57 4 + 34.98185 5532.65 47 + 35.98985 867.08 7 + 36.97841 1837.15 15 + 37.98648 246.18 2 + 41.00609 23.34 0 + 42.02268 73.16 0 + 43.01061 1210.62 10 + 44.01720 21315.77 184 + 45.02534 115524.08 999 + 46.02854 2350.34 20 + 46.97898 3789.27 32 + 47.98602 720.81 6 + 48.97916 1417.28 12 + 48.99242 1245.92 10 + 49.98317 192.53 1 + 50.99135 364.60 3 + 58.97629 1562.42 13 + 59.98364 5287.56 45 + 60.99095 6096.54 52 + 61.98071 1729.46 14 + 62.98782 1870.81 16 + 65.97231 1056.51 9 + 66.98021 140.18 1 + 67.96896 323.92 2 + 68.99927 142.39 1 + 77.97061 916.71 7 + 78.97855 3319.32 28 + 79.98640 108712.36 940 + 80.98573 2901.11 25 + 81.98304 33436.79 289 + 82.98629 661.87 5 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFO_1223XD.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFO_1223XD.txt new file mode 100644 index 00000000000..5c1c4efa347 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFO_1223XD.txt @@ -0,0 +1,202 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFO_1223XD +RECORD_TITLE: 1,2-dichloro-3,3,3-trifluoropropene; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.19 +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$NAME: 1,2-dichloro-3,3,3-trifluoropropene +CH$NAME: HCFO-1223xd +CH$COMPOUND_CLASS: HCFO +CH$FORMULA: C3HCl2F3 +CH$EXACT_MASS: 163.94074 +CH$SMILES: C(=C(C(F)(F)F)Cl)Cl +CH$IUPAC: InChI=1S/C3HCl2F3/c4-1-2(5)3(6,7)8/h1H +CH$LINK: CAS 431-27-6 +CH$LINK: PUBCHEM CID:521135 +SP$LINK: MC-2025A 250318.1519.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$CHROMATOGRAPHY: KOVATS_RTI 616 +PK$SPLASH: splash10-00or-3900000000-1d3aeefa8169ed38fb5b +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 24.00033 1 23.99945 -36.61 C2+ 1.00 + 25.00815 1 25.00728 -34.93 HC2+ 1.00 + 30.99857 1 30.99785 -23.08 CF+ 0.99 + 34.96876 1 34.96830 -13.04 Cl+ 0.99 + 35.97703 1 35.97613 -25.04 HCl+ 1.00 + 35.99968 1 35.99945 -6.35 C3+ 1.00 + 36.96596 1 36.96535 -16.39 [37Cl]+ 1.00 + 37.00790 1 37.00728 -16.85 HC3+ 1.00 + 37.97421 1 37.97318 -27.15 H[37Cl]+ 0.74 + 43.01866 1 0.00000 0.00 - 1.00 + 46.96914 1 46.96830 -17.80 CCl+ 1.00 + 47.97607 1 47.97613 1.23 HCCl+ 0.76 + 48.96667 1 48.96535 -26.88 C[37Cl]+ 1.00 + 49.99663 1 49.99626 -7.45 CF2+ 1.00 + 51.00504 1 51.00408 -18.77 HCF2+ 1.00 + 54.99648 1 54.99785 24.99 C3F+ 0.97 + 56.00588 1 56.00568 -3.58 HC3F+ 0.97 + 58.96883 1 58.96830 -8.92 C2Cl+ 1.00 + 59.97655 1 59.97613 -7.02 HC2Cl+ 1.00 + 60.97178 1 60.96535 -105.39 C2[37Cl]+ 0.96 + 60.97178 2 60.97948 126.35 HC[13C]Cl+ 0.53 + 61.97382 1 61.97318 -10.34 HC2[37Cl]+ 0.98 + 65.96678 1 65.96671 -1.10 CFCl+ 0.76 + 66.97501 1 66.97453 -7.13 HCFCl+ 0.76 + 68.99499 1 68.99466 -4.77 CF3+ 1.00 + 69.93764 1 69.93716 -6.91 Cl2+ 1.00 + 69.99837 1 69.99802 -5.06 [13C]F3+ 1.00 + 69.99837 2 70.00249 58.80 HCF3+ 1.00 + 70.96926 1 70.96830 -13.47 C3Cl+ 1.00 + 71.93404 1 71.93421 2.32 Cl[37Cl]+ 0.77 + 72.47185 1 0.00000 0.00 - 1.00 + 72.97048 1 0.00000 0.00 - 1.00 + 73.46955 1 0.00000 0.00 - 1.00 + 73.99653 1 73.99626 -3.68 C3F2+ 0.97 + 75.00426 1 75.00408 -2.36 HC3F2+ 0.99 + 76.00839 1 76.00744 -12.53 HC2[13C]F2+ 1.00 + 77.96644 1 77.96671 3.43 C2FCl+ 0.92 + 78.97478 1 78.97453 -3.14 HC2FCl+ 0.97 + 79.96881 1 79.96376 -63.18 C2F[37Cl]+ 1.00 + 80.97204 1 80.97158 -5.65 HC2F[37Cl]+ 1.00 + 81.93820 1 81.93716 -12.73 CCl2+ 0.61 + 84.96541 1 84.96511 -3.53 CF2Cl+ 0.99 + 85.96701 1 85.96847 16.93 [13C]F2Cl+ 1.00 + 85.96701 2 85.97294 68.93 HCF2Cl+ 1.00 + 86.96249 1 86.96216 -3.79 CF2[37Cl]+ 1.00 + 89.96692 1 89.96671 -2.36 C3FCl+ 0.88 + 90.97452 1 90.97453 0.14 HC3FCl+ 0.76 + 91.96510 1 91.96376 -14.60 C3F[37Cl]+ 1.00 + 92.99484 1 92.99466 -1.93 C3F3+ 1.00 + 93.93760 1 93.93716 -4.72 C2Cl2+ 1.00 + 94.00097 1 93.99802 -31.43 C2[13C]F3+ 0.20 + 94.00097 2 94.00249 16.13 HC3F3+ 1.00 + 94.94505 1 94.94498 -0.72 HC2Cl2+ 0.99 + 95.93803 1 95.93421 -39.85 C2Cl[37Cl]+ 0.80 + 96.94253 1 96.94203 -5.14 HC2Cl[37Cl]+ 0.97 + 97.97186 1 97.97294 10.98 HC2F2Cl+ 0.90 + 98.94026 1 98.93908 -11.91 HC2[37Cl]2+ 0.95 + 99.97329 1 99.96999 -33.06 HC2F2[37Cl]+ 1.00 + 106.96890 1 0.00000 0.00 - 1.00 + 108.96533 1 108.96511 -2.01 C3F2Cl+ 0.99 + 109.96979 1 109.96847 -12.05 C2[13C]F2Cl+ 1.00 + 109.96979 2 109.97294 28.60 HC3F2Cl+ 0.76 + 110.96255 1 110.96216 -3.51 C3F2[37Cl]+ 0.99 + 113.94395 1 113.94339 -4.96 HC2FCl2+ 1.00 + 114.94446 1 114.94674 19.83 HC[13C]FCl2+ 1.00 + 115.94111 1 115.94043 -5.82 HC2FCl[37Cl]+ 0.95 + 116.94645 1 116.94379 -22.75 HC[13C]FCl[37Cl]+ 1.00 + 117.93841 1 117.93748 -7.84 HC2F[37Cl]2+ 1.00 + 127.96457 1 127.96351 -8.26 C3F3Cl+ 0.76 + 128.97228 1 128.97134 -7.30 HC3F3Cl+ 1.00 + 129.97556 1 129.97469 -6.67 HC2[13C]F3Cl+ 1.00 + 130.96936 1 130.96839 -7.42 HC3F3[37Cl]+ 0.99 + 131.97235 1 131.97174 -4.60 HC2[13C]F3[37Cl]+ 1.00 + 144.94261 1 144.94179 -5.67 HC3F2Cl2+ 1.00 + 145.94582 1 145.94514 -4.64 HC2[13C]F2Cl2+ 1.00 + 146.93941 1 146.93884 -3.89 HC3F2Cl[37Cl]+ 0.97 + 147.94200 1 147.94219 1.30 HC2[13C]F2Cl[37Cl]+ 1.00 + 148.93613 1 148.93589 -1.63 HC3F2[37Cl]2+ 1.00 + 163.94159 1 163.94019 -8.53 HC3F3Cl2+ 0.99 + 164.94382 1 164.94355 -1.66 HC2[13C]F3Cl2+ 1.00 + 165.93870 1 165.93724 -8.79 HC3F3Cl[37Cl]+ 0.98 + 166.94121 1 166.94060 -3.68 HC2[13C]F3Cl[37Cl]+ 1.00 + 167.93569 1 167.93429 -8.33 HC3F3[37Cl]2+ 1.00 +PK$NUM_PEAK: 78 +PK$PEAK: m/z int. rel.int. + 24.00033 160.40 1 + 25.00815 757.87 8 + 30.99857 3971.80 45 + 34.96876 1745.98 19 + 35.97703 309.82 3 + 35.99968 251.98 2 + 36.96596 537.81 6 + 37.00790 207.96 2 + 37.97421 151.29 1 + 43.01866 269.28 3 + 46.96914 1259.08 14 + 47.97607 578.59 6 + 48.96667 403.44 4 + 49.99663 1140.71 13 + 51.00504 603.37 6 + 54.99648 1300.11 14 + 56.00588 1196.00 13 + 58.96883 698.64 8 + 59.97655 5489.56 62 + 60.97178 235.04 2 + 61.97382 1827.62 20 + 65.96678 218.09 2 + 66.97501 643.30 7 + 68.99499 24361.20 278 + 69.93764 60.29 0 + 69.99837 195.13 2 + 70.96926 52.78 0 + 71.93404 61.48 0 + 72.47185 526.67 6 + 72.97048 23.36 0 + 73.46955 321.77 3 + 73.99653 1635.32 18 + 75.00426 8507.42 97 + 76.00839 186.58 2 + 77.96644 345.28 3 + 78.97478 1024.73 11 + 79.96881 75.88 0 + 80.97204 287.64 3 + 81.93820 119.37 1 + 84.96541 11454.03 131 + 85.96701 52.69 0 + 86.96249 3643.55 41 + 89.96692 309.94 3 + 90.97452 101.04 1 + 91.96510 51.82 0 + 92.99484 3034.62 34 + 93.93760 457.82 5 + 94.00097 582.80 6 + 94.94505 7413.90 84 + 95.93803 386.55 4 + 96.94253 4872.74 55 + 97.97186 471.71 5 + 98.94026 791.90 9 + 99.97329 87.64 1 + 106.96890 74.53 0 + 108.96533 3797.35 43 + 109.96979 102.93 1 + 110.96255 1214.27 13 + 113.94395 6472.02 74 + 114.94446 98.63 1 + 115.94111 4424.31 50 + 116.94645 42.87 0 + 117.93841 634.23 7 + 127.96457 76.91 0 + 128.97228 87237.85 999 + 129.97556 2759.67 31 + 130.96936 28186.08 322 + 131.97235 815.01 9 + 144.94261 9883.91 113 + 145.94582 231.28 2 + 146.93941 6499.19 74 + 147.94200 159.68 1 + 148.93613 1001.99 11 + 163.94159 34865.25 399 + 164.94382 1002.32 11 + 165.93870 22506.83 257 + 166.94121 493.63 5 + 167.93569 3470.67 39 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFO_1224YDZ.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFO_1224YDZ.txt new file mode 100644 index 00000000000..3c36530c72e --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFO_1224YDZ.txt @@ -0,0 +1,134 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFO_1224YDZ +RECORD_TITLE: Z-1-Chloro-2,3,3,3-tetrafluoropropene; 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: Z-1-Chloro-2,3,3,3-tetrafluoropropene +CH$NAME: HCFO-1224ydZ +CH$COMPOUND_CLASS: HFO +CH$FORMULA: C3HClF4 +CH$EXACT_MASS: 147.97029 +CH$SMILES: C(=C(/C(F)(F)F)\F)\Cl +CH$IUPAC: InChI=1S/C3HClF4/c4-1-2(5)3(6,7)8/h1H/b2-1- +CH$LINK: CAS 111512-60-8 +CH$LINK: PUBCHEM CID:13717713 +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$CHROMATOGRAPHY: KOVATS_RTI 497 +PK$SPLASH: splash10-0002-9700000000-245577a8f87cec9989d4 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 92.98141 1 92.99466 142.51 C3F3+ 1.00 + 93.98789 1 93.99802 107.73 C2[13C]F3+ 0.28 + 93.98789 2 94.00249 155.30 HC3F3+ 1.00 + 96.95201 1 96.96511 135.12 C2F2Cl+ 1.00 + 97.96021 1 97.97294 129.90 HC2F2Cl+ 1.00 + 98.96272 1 98.96216 -5.66 C2F2[37Cl]+ 0.27 + 98.96272 2 98.97629 137.13 HC[13C]F2Cl+ 0.90 + 99.95727 1 99.96999 127.21 HC2F2[37Cl]+ 1.00 + 100.96158 1 100.97334 116.48 HC[13C]F2[37Cl]+ 1.00 + 108.95292 1 108.96511 111.89 C3F2Cl+ 0.96 + 110.94982 1 110.96216 111.22 C3F2[37Cl]+ 1.00 + 111.98010 1 111.99306 115.77 C3F4+ 1.00 + 112.98908 1 113.00089 104.52 HC3F4+ 1.00 + 113.99237 1 114.00424 104.16 HC2[13C]F4+ 1.00 + 127.95241 1 127.96351 86.78 C3F3Cl+ 1.00 + 128.96039 1 128.97134 84.90 HC3F3Cl+ 1.00 + 129.96330 1 129.97469 87.67 HC2[13C]F3Cl+ 1.00 + 130.95826 1 130.96839 77.34 HC3F3[37Cl]+ 1.00 + 131.96053 1 131.97174 84.98 HC2[13C]F3[37Cl]+ 0.99 + 146.95278 1 146.96192 62.17 C3F4Cl+ 1.00 + 147.96111 1 147.96974 58.34 HC3F4Cl+ 0.99 + 148.96360 1 148.95897 -31.10 C3F4[37Cl]+ 0.28 + 148.96360 2 148.97310 63.75 HC2[13C]F4Cl+ 0.97 + 149.95826 1 149.96679 56.89 HC3F4[37Cl]+ 1.00 + 150.96076 1 150.97015 62.18 HC2[13C]F4[37Cl]+ 1.00 +PK$NUM_PEAK: 69 +PK$PEAK: m/z int. rel.int. + 23.98971 163.88 4 + 24.99763 366.60 9 + 28.99232 964.95 24 + 30.98765 4557.71 117 + 33.00329 38.37 0 + 34.95728 691.60 17 + 35.96516 67.17 1 + 35.98846 110.55 2 + 36.95410 237.31 6 + 36.99608 125.31 3 + 42.98645 307.48 7 + 43.99293 4171.23 107 + 44.97221 49.29 1 + 44.99647 105.64 2 + 46.95624 1056.43 27 + 47.96266 976.13 25 + 48.95384 337.75 8 + 49.98334 1163.95 30 + 50.99198 852.71 21 + 54.98488 609.16 15 + 55.99276 497.06 12 + 58.95543 238.93 6 + 59.96296 814.12 20 + 60.95455 50.88 1 + 61.96242 215.98 5 + 62.99111 1098.95 28 + 64.97210 28.69 0 + 65.95241 122.62 3 + 66.96157 991.74 25 + 67.95514 72.84 1 + 68.98149 36774.51 948 + 69.98466 373.61 9 + 73.98314 942.02 24 + 74.99075 3534.98 91 + 75.99440 73.44 1 + 77.95317 976.71 25 + 78.96114 5022.93 129 + 79.95261 399.69 10 + 80.89766 29.15 0 + 80.95867 1651.53 42 + 81.98810 600.70 15 + 82.99627 157.55 4 + 84.95197 1357.07 34 + 86.94895 435.58 11 + 89.95285 75.56 1 + 92.98141 3674.19 94 + 93.98789 489.47 12 + 96.95201 110.54 2 + 97.96021 35118.57 905 + 98.96272 875.82 22 + 99.95727 11318.20 291 + 100.96158 245.87 6 + 108.95292 917.14 23 + 110.94982 272.26 7 + 111.98010 39.31 1 + 112.98908 38740.71 999 + 113.99237 1264.99 32 + 117.96710 296.83 7 + 119.96539 51.25 1 + 127.95241 62.74 1 + 128.96039 13116.53 338 + 129.96330 377.97 9 + 130.95826 4190.40 108 + 131.96053 142.54 3 + 146.95278 143.15 3 + 147.96111 30576.28 788 + 148.96360 1051.68 27 + 149.95826 9506.21 245 + 150.96076 293.97 7 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFO_1233ZDE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFO_1233ZDE.txt new file mode 100644 index 00000000000..c4d77f35a21 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HCFO_1233ZDE.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HCFO_1233ZDE +RECORD_TITLE: (E)-1-chloro-3,3,3-trifluoroprop-1-ene; 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: (E)-1-chloro-3,3,3-trifluoroprop-1-ene +CH$NAME: HCFO-1233zdE +CH$COMPOUND_CLASS: HFO +CH$FORMULA: C3H2ClF3 +CH$EXACT_MASS: 129.97971 +CH$SMILES: C(=C/Cl)\C(F)(F)F +CH$IUPAC: InChI=1S/C3H2ClF3/c4-2-1-3(5,6)7/h1-2H/b2-1+ +CH$LINK: CAS 102687-65-0 +CH$LINK: PUBCHEM CID:5709018 +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$CHROMATOGRAPHY: KOVATS_RTI 515 +PK$SPLASH: splash10-002b-9400000000-832c89d46bb39843dbbf +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 60.98340 1 60.98395 9.09 H2C2Cl+ 1.00 + 68.99358 1 68.99466 15.67 CF3+ 1.00 + 75.00395 1 75.00408 1.77 HC3F2+ 1.00 + 79.98108 1 79.98236 15.97 H2C2FCl+ 0.98 + 81.97834 1 81.97941 13.02 H2C2F[37Cl]+ 1.00 + 84.96436 1 84.96511 8.83 CF2Cl+ 1.00 + 86.95924 1 86.96216 33.58 CF2[37Cl]+ 0.97 + 95.00873 1 95.01031 16.64 H2C3F3+ 0.99 + 96.01486 1 96.01367 -12.44 H2C2[13C]F3+ 1.00 + 110.98013 1 110.98076 5.68 H2C3F2Cl+ 0.95 + 112.97735 1 112.97781 4.08 H2C3F2[37Cl]+ 1.00 + 129.97759 1 129.97916 12.11 H2C3F3Cl+ 0.98 + 131.97835 1 131.97621 -16.19 H2C3F3[37Cl]+ 1.00 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 60.98340 131.43 47 + 68.99358 959.04 343 + 75.00395 397.03 142 + 79.98108 470.33 168 + 81.97834 139.34 49 + 84.96436 337.64 120 + 86.95924 112.39 40 + 95.00873 2790.70 999 + 96.01486 64.23 22 + 110.98013 746.59 267 + 112.97735 191.78 68 + 129.97759 1476.54 528 + 131.97835 430.02 153 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HEXAFLUOROBENZENE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HEXAFLUOROBENZENE.txt new file mode 100644 index 00000000000..6e02ef04d88 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HEXAFLUOROBENZENE.txt @@ -0,0 +1,167 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HEXAFLUOROBENZENE +RECORD_TITLE: hexafluorobenzene; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.19 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: hexafluorobenzene +CH$COMPOUND_CLASS: PFC +CH$FORMULA: C6F6 +CH$EXACT_MASS: 185.99042 +CH$SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)F +CH$IUPAC: InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9 +CH$LINK: CAS 392-56-3 +CH$LINK: PUBCHEM CID:9805 +SP$LINK: MC18-001 240403.1435.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$CHROMATOGRAPHY: KOVATS_RTI 650 +PK$SPLASH: splash10-00kr-2900000000-a866de60ba647f5c5c97 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 23.99969 1 23.99945 -9.94 C2+ 1.00 + 30.99830 1 0.00000 0.00 - 1.00 + 35.99975 1 35.99945 -8.29 C3+ 0.97 + 42.99852 1 42.99785 -15.48 C2F+ 1.00 + 43.01802 1 0.00000 0.00 - 1.00 + 47.99955 1 47.99945 -2.05 C4+ 0.99 + 49.00101 1 49.00281 36.66 C3[13C]+ 1.00 + 49.99579 1 49.99626 9.36 CF2+ 1.00 + 54.99794 1 54.99785 -1.55 C3F+ 1.00 + 56.00155 1 56.00121 -6.08 C2[13C]F+ 1.00 + 59.99934 1 59.99945 1.86 C5+ 0.97 + 61.00257 1 61.00281 3.87 C4[13C]+ 1.00 + 61.99585 1 61.99626 6.58 C2F2+ 0.98 + 66.99764 1 66.99785 3.20 C4F+ 1.00 + 68.00044 1 68.00121 11.31 C3[13C]F+ 0.96 + 68.99488 1 68.99466 -3.18 CF3+ 1.00 + 69.99848 1 69.99802 -6.63 [13C]F3+ 1.00 + 71.99892 1 71.99945 7.38 C6+ 0.94 + 73.99605 1 73.99626 2.81 C3F2+ 1.00 + 74.99960 1 74.99961 0.17 C2[13C]F2+ 1.00 + 78.99764 1 78.99785 2.72 C5F+ 0.99 + 80.00097 1 80.00121 2.99 C4[13C]F+ 1.00 + 80.99676 1 80.99466 -25.92 C2F3+ 1.00 + 80.99676 2 81.00456 96.35 C3[13C]2F+ 0.44 + 83.49570 1 0.00000 0.00 - 1.00 + 85.99611 1 85.99626 1.72 C4F2+ 0.99 + 86.99964 1 86.99961 -0.32 C3[13C]F2+ 1.00 + 90.99753 1 90.99785 3.57 C6F+ 0.94 + 92.99489 1 92.99466 -2.46 C3F3+ 0.99 + 93.49685 1 0.00000 0.00 - 1.00 + 93.99803 1 93.99802 -0.15 C2[13C]F3+ 1.00 + 97.99621 1 97.99626 0.49 C5F2+ 1.00 + 98.99927 1 98.99961 3.46 C4[13C]F2+ 1.00 + 99.99438 1 99.99306 -13.16 C2F4+ 1.00 + 104.99484 1 104.99466 -1.71 C4F3+ 0.98 + 105.99803 1 105.99802 -0.13 C3[13C]F3+ 1.00 + 106.05159 1 0.00000 0.00 - 1.00 + 109.99595 1 109.99626 2.80 C6F2+ 1.00 + 110.99893 1 110.99961 6.15 C5[13C]F2+ 0.98 + 111.99351 1 111.99306 -3.98 C3F4+ 1.00 + 116.99528 1 116.99466 -5.29 C5F3+ 1.00 + 117.99826 1 117.99802 -2.07 C4[13C]F3+ 1.00 + 118.99710 1 119.00137 35.89 C3[13C]2F3+ 1.00 + 123.99349 1 123.99306 -3.44 C4F4+ 0.99 + 124.99723 1 124.99642 -6.49 C3[13C]F4+ 1.00 + 128.99464 1 128.99466 0.16 C6F3+ 0.94 + 129.06294 1 0.00000 0.00 - 1.00 + 130.99146 1 130.99147 0.06 C3F5+ 1.00 + 135.99393 1 135.99306 -6.37 C5F4+ 0.99 + 136.99729 1 136.99642 -6.36 C4[13C]F4+ 1.00 + 147.99327 1 147.99306 -1.39 C6F4+ 0.99 + 148.06615 1 0.00000 0.00 - 1.00 + 148.99667 1 148.99642 -1.69 C5[13C]F4+ 1.00 + 154.99283 1 154.99147 -8.79 C5F5+ 0.99 + 155.99599 1 155.99482 -7.49 C4[13C]F5+ 1.00 + 156.07164 1 0.00000 0.00 - 1.00 + 156.99799 1 156.99818 1.19 C3[13C]2F5+ 1.00 + 166.99260 1 166.99147 -6.78 C6F5+ 0.99 + 167.99534 1 167.99482 -3.08 C5[13C]F5+ 1.00 + 168.07601 1 0.00000 0.00 - 1.00 + 185.99166 1 0.00000 0.00 - 1.00 + 186.99437 1 0.00000 0.00 - 1.00 + 187.08411 1 0.00000 0.00 - 1.00 + 187.99645 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 63 +PK$PEAK: m/z int. rel.int. + 23.99969 179.36 0 + 30.99830 112969.40 142 + 35.99975 2973.44 3 + 42.99852 977.07 1 + 43.01802 447.37 0 + 47.99955 1417.73 1 + 49.00101 55.02 0 + 49.99579 961.20 1 + 54.99794 17213.07 21 + 56.00155 529.87 0 + 59.99934 3203.16 4 + 61.00257 90.57 0 + 61.99585 2835.49 3 + 66.99764 3324.26 4 + 68.00044 155.98 0 + 68.99488 44760.87 56 + 69.99848 416.91 0 + 71.99892 402.59 0 + 73.99605 33919.84 42 + 74.99960 983.41 1 + 78.99764 47590.49 60 + 80.00097 2320.85 2 + 80.99676 135.41 0 + 83.49570 416.32 0 + 85.99611 34021.94 42 + 86.99964 1362.61 1 + 90.99753 773.41 0 + 92.99489 164321.61 207 + 93.49685 1628.99 2 + 93.99803 4387.93 5 + 97.99621 67166.99 84 + 98.99927 3498.49 4 + 99.99438 393.16 0 + 104.99484 19624.28 24 + 105.99803 524.05 0 + 106.05159 24.94 0 + 109.99595 5015.94 6 + 110.99893 344.25 0 + 111.99351 441.87 0 + 116.99528 628206.66 792 + 117.99826 32939.44 41 + 118.99710 605.37 0 + 123.99349 14314.87 18 + 124.99723 556.90 0 + 128.99464 1398.79 1 + 129.06294 90.95 0 + 130.99146 632.44 0 + 135.99393 94256.68 118 + 136.99729 4672.12 5 + 147.99327 10110.34 12 + 148.06615 1105.67 1 + 148.99667 572.34 0 + 154.99283 135841.27 171 + 155.99599 6677.74 8 + 156.07164 645.97 0 + 156.99799 51.25 0 + 166.99260 115614.21 145 + 167.99534 6920.34 8 + 168.07601 838.56 1 + 185.99166 792345.01 999 + 186.99437 48836.66 61 + 187.08411 5661.17 7 + 187.99645 1121.74 1 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_125.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_125.txt new file mode 100644 index 00000000000..1e1bca59c98 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_125.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_125 +RECORD_TITLE: Pentafluoroethane; 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: Pentafluoroethane +CH$NAME: HFC-125 +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C2HF5 +CH$EXACT_MASS: 119.99984 +CH$SMILES: C(C(F)(F)F)(F)F +CH$IUPAC: InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H +CH$LINK: CAS 354-33-6 +CH$LINK: PUBCHEM CID:9633 +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$CHROMATOGRAPHY: KOVATS_RTI 339 +PK$SPLASH: splash10-0udi-9600000000-d23dd38aeab0c3225373 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 25.00773 1 25.00728 -18.14 HC2+ 1.00 + 30.99838 1 30.99785 -16.95 CF+ 0.99 + 42.99814 1 42.99785 -6.64 C2F+ 1.00 + 43.99666 1 44.00568 205.01 HC2F+ 1.00 + 49.99674 1 49.99626 -9.65 CF2+ 1.00 + 51.00487 1 51.00408 -15.43 HCF2+ 1.00 + 52.00817 1 52.00744 -14.08 H[13C]F2+ 1.00 + 61.99678 1 61.99626 -8.42 C2F2+ 1.00 + 63.00423 1 63.00408 -2.34 HC2F2+ 1.00 + 68.99517 1 68.99466 -7.38 CF3+ 1.00 + 69.99871 1 69.99802 -9.92 [13C]F3+ 1.00 + 69.99871 2 70.00249 53.94 HCF3+ 1.00 + 80.99534 1 80.99466 -8.38 C2F3+ 1.00 + 82.00282 1 82.00249 -4.07 HC2F3+ 1.00 + 99.99333 1 99.99306 -2.66 C2F4+ 0.98 + 101.00147 1 101.00089 -5.75 HC2F4+ 1.00 + 102.00467 1 102.00424 -4.18 HC[13C]F4+ 1.00 + 118.99215 1 118.99147 -5.74 C2F5+ 1.00 + 119.99780 1 119.99929 12.44 HC2F5+ 1.00 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 25.00773 166.73 0 + 30.99838 17737.23 93 + 41.00188 1419.74 7 + 42.99814 520.61 2 + 43.99666 281.49 1 + 49.99674 9284.72 49 + 51.00487 188841.73 999 + 52.00817 2028.30 10 + 61.99678 207.88 1 + 63.00423 331.63 1 + 68.99517 62937.12 332 + 69.99871 617.98 3 + 80.99534 446.56 2 + 82.00282 1019.25 5 + 99.99333 8420.27 44 + 101.00147 187969.12 994 + 102.00467 4092.06 21 + 118.99215 4759.16 25 + 119.99780 181.47 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_134.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_134.txt new file mode 100644 index 00000000000..0fcb92e2748 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_134.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_134 +RECORD_TITLE: 1,1,2,2-Tetrafluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: 1,1,2,2-Tetrafluoroethane +CH$NAME: HFC-134 +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C2H2F4 +CH$EXACT_MASS: 102.00926 +CH$SMILES: C(C(F)F)(F)F +CH$IUPAC: InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H +CH$LINK: CAS 359-35-3 +CH$LINK: PUBCHEM CID:9667 +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$CHROMATOGRAPHY: KOVATS_RTI 413 +PK$SPLASH: splash10-0ue9-9000000000-6aadad31019412d9c8e3 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01487 1 26.01510 8.90 H2C2+ 1.00 + 30.99812 1 30.99785 -8.56 CF+ 1.00 + 33.01382 1 33.01350 -9.55 H2CF+ 1.00 + 34.01706 1 34.01686 -5.89 H2[13C]F+ 1.00 + 42.99777 1 42.99785 1.97 C2F+ 1.00 + 44.00435 1 44.00568 30.22 HC2F+ 1.00 + 45.01277 1 45.01350 16.32 H2C2F+ 1.00 + 49.99606 1 49.99626 3.96 CF2+ 1.00 + 51.00364 1 51.00408 8.68 HCF2+ 1.00 + 52.00698 1 52.00744 8.80 H[13C]F2+ 1.00 + 61.99534 1 61.99626 14.80 C2F2+ 1.00 + 63.00332 1 63.00408 12.11 HC2F2+ 1.00 + 64.01042 1 64.00744 -46.59 HC[13C]F2+ 0.23 + 64.01042 2 64.01191 23.24 H2C2F2+ 1.00 + 68.99342 1 68.99466 17.99 CF3+ 1.00 + 80.99310 1 80.99466 19.27 C2F3+ 1.00 + 82.00112 1 82.00249 16.66 HC2F3+ 0.98 + 99.99156 1 99.99306 15.04 C2F4+ 1.00 + 100.99938 1 101.00089 14.94 HC2F4+ 1.00 + 102.00671 1 102.00424 -24.18 HC[13C]F4+ 0.09 + 102.00671 2 102.00871 19.65 H2C2F4+ 1.00 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 26.01487 149.53 2 + 30.99812 4899.22 78 + 33.01382 21439.15 343 + 34.01706 220.21 3 + 42.99777 214.80 3 + 44.00435 827.22 13 + 45.01277 217.57 3 + 49.99606 909.39 14 + 51.00364 62404.07 999 + 52.00698 696.77 11 + 61.99534 57.25 0 + 63.00332 4549.76 72 + 64.01042 480.28 7 + 68.99342 247.89 3 + 80.99310 59.56 0 + 82.00112 2744.48 43 + 83.00896 39521.11 632 + 84.01241 781.31 12 + 99.99156 374.65 5 + 100.99938 5419.58 86 + 102.00671 1682.11 26 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_134A.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_134A.txt new file mode 100644 index 00000000000..87e1c88f1f4 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_134A.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_134A +RECORD_TITLE: 1,1,1,2-tetrafluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: 1,1,1,2-tetrafluoroethane +CH$NAME: HFC-134a +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C2H2F4 +CH$EXACT_MASS: 102.00926 +CH$SMILES: C(C(F)(F)F)F +CH$IUPAC: InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2 +CH$LINK: CAS 811-97-2 +CH$LINK: PUBCHEM CID:13129 +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$CHROMATOGRAPHY: KOVATS_RTI 391 +PK$SPLASH: splash10-00lr-9000000000-9bba6ef9ae16b01998f9 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01591 1 26.01510 -31.08 H2C2+ 1.00 + 30.99902 1 30.99785 -37.60 CF+ 0.99 + 33.01474 1 33.01350 -37.42 H2CF+ 1.00 + 34.01826 1 34.01686 -41.17 H2[13C]F+ 1.00 + 42.99929 1 42.99785 -33.38 C2F+ 1.00 + 44.00497 1 44.00568 16.13 HC2F+ 1.00 + 45.01458 1 45.01350 -23.89 H2C2F+ 1.00 + 49.99730 1 49.99626 -20.85 CF2+ 1.00 + 51.00474 1 51.00408 -12.89 HCF2+ 1.00 + 52.00818 1 52.00744 -14.27 H[13C]F2+ 1.00 + 52.00818 2 52.01191 71.68 H2CF2+ 1.00 + 61.99650 1 61.99626 -3.91 C2F2+ 1.00 + 63.00444 1 63.00408 -5.67 HC2F2+ 1.00 + 64.01153 1 64.00744 -63.93 HC[13C]F2+ 0.18 + 64.01153 2 64.01191 5.90 H2C2F2+ 1.00 + 68.99466 1 68.99466 0.01 CF3+ 1.00 + 69.99787 1 69.99802 2.08 [13C]F3+ 1.00 + 80.99515 1 80.99466 -6.04 C2F3+ 1.00 + 82.00220 1 82.00249 3.49 HC2F3+ 0.98 + 83.01030 1 83.01031 0.13 H2C2F3+ 1.00 + 84.01346 1 84.01367 2.45 H2C[13C]F3+ 1.00 + 99.99200 1 99.99306 10.64 C2F4+ 1.00 + 101.00042 1 101.00089 4.64 HC2F4+ 1.00 + 102.00824 1 102.00871 4.65 H2C2F4+ 1.00 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 26.01591 42.94 0 + 30.99902 5963.83 99 + 33.01474 58137.35 972 + 34.01826 618.65 10 + 41.00193 63.57 1 + 42.99929 264.05 4 + 44.00497 776.55 12 + 45.01458 155.44 2 + 49.99730 1768.01 29 + 51.00474 10704.09 179 + 52.00818 103.06 1 + 61.99650 89.84 1 + 63.00444 5279.26 88 + 64.01153 734.20 12 + 68.99466 59716.30 999 + 69.99787 591.76 9 + 80.99515 54.24 0 + 82.00220 2721.93 45 + 83.01030 42981.80 719 + 84.01346 872.12 14 + 99.99200 171.67 2 + 101.00042 601.19 10 + 102.00824 1098.68 18 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_143.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_143.txt new file mode 100644 index 00000000000..2e8f2a41ef8 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_143.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_143 +RECORD_TITLE: 1,1,2-Trifluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: 1,1,2-Trifluoroethane +CH$NAME: HFC-143 +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C2H3F3 +CH$EXACT_MASS: 84.01868 +CH$SMILES: C(C(F)F)F +CH$IUPAC: InChI=1S/C2H3F3/c3-1-2(4)5/h2H,1H2 +CH$LINK: CAS 430-66-0 +CH$LINK: PUBCHEM CID:9890 +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$CHROMATOGRAPHY: KOVATS_RTI 471 +PK$SPLASH: splash10-0udi-9000000000-7ca4a9b22dcad5161505 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99816 1 30.99785 -9.85 CF+ 0.99 + 33.01386 1 33.01350 -10.76 H2CF+ 1.00 + 34.01693 1 34.01686 -2.07 H2[13C]F+ 1.00 + 42.99812 1 42.99785 -6.17 C2F+ 1.00 + 44.00533 1 44.00568 7.94 HC2F+ 0.98 + 45.01325 1 45.01350 5.66 H2C2F+ 1.00 + 46.01846 1 46.01686 -34.78 H2C[13C]F+ 0.66 + 51.00371 1 51.00408 7.31 HCF2+ 1.00 + 52.00721 1 52.00744 4.38 H[13C]F2+ 1.00 + 61.99544 1 61.99626 13.19 C2F2+ 1.00 + 63.00332 1 63.00408 12.11 HC2F2+ 0.98 + 64.01118 1 64.01191 11.37 H2C2F2+ 0.98 + 65.01875 1 65.01973 15.12 H3C2F2+ 1.00 + 66.02218 1 66.02309 13.75 H3C[13C]F2+ 1.00 + 80.99395 1 80.99466 8.78 C2F3+ 1.00 + 82.00120 1 82.00249 15.68 HC2F3+ 0.98 + 84.01669 1 84.01814 17.21 H3C2F3+ 0.98 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 30.99816 8289.27 111 + 33.01386 20633.43 277 + 34.01693 148.21 1 + 42.99812 445.08 5 + 44.00533 4353.31 58 + 45.01325 27289.01 366 + 46.01846 930.39 12 + 51.00371 74293.48 999 + 52.00721 729.14 9 + 54.99919 64.81 0 + 61.99544 307.56 4 + 63.00332 4059.55 54 + 64.01118 6026.53 81 + 65.01875 12053.05 162 + 66.02218 238.00 3 + 80.99395 110.78 1 + 82.00120 3325.65 44 + 84.01669 4111.00 55 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_143A.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_143A.txt new file mode 100644 index 00000000000..dc84610433c --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_143A.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_143A +RECORD_TITLE: 1,1,1-Trifluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: 1,1,1-Trifluoroethane +CH$NAME: HFC-143a +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C2H3F3 +CH$EXACT_MASS: 84.01868 +CH$SMILES: CC(F)(F)F +CH$IUPAC: InChI=1S/C2H3F3/c1-2(3,4)5/h1H3 +CH$LINK: CAS 420-46-2 +CH$LINK: PUBCHEM CID:9868 +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$CHROMATOGRAPHY: KOVATS_RTI 348 +PK$SPLASH: splash10-014i-9000000000-e2db0c0269edf034f59d +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01594 1 26.01510 -32.23 H2C2+ 1.00 + 30.99903 1 30.99785 -37.92 CF+ 1.00 + 33.01471 1 33.01350 -36.51 H2CF+ 1.00 + 34.01874 1 34.01686 -55.28 H2[13C]F+ 1.00 + 34.01874 2 34.02133 76.12 H3CF+ 1.00 + 42.99872 1 42.99785 -20.13 C2F+ 1.00 + 44.00583 1 44.00568 -3.42 HC2F+ 0.98 + 45.01423 1 45.01350 -16.11 H2C2F+ 1.00 + 46.01865 1 46.01686 -38.91 H2C[13C]F+ 0.83 + 46.01865 2 46.02133 58.23 H3C2F+ 1.00 + 49.99736 1 49.99626 -22.05 CF2+ 1.00 + 51.00487 1 51.00408 -15.43 HCF2+ 1.00 + 61.99748 1 61.99626 -19.71 C2F2+ 1.00 + 63.00456 1 63.00408 -7.57 HC2F2+ 1.00 + 64.01216 1 64.01191 -3.94 H2C2F2+ 0.98 + 65.02006 1 65.01973 -5.03 H3C2F2+ 1.00 + 66.02387 1 66.02309 -11.85 H3C[13C]F2+ 1.00 + 68.99462 1 68.99466 0.59 CF3+ 1.00 + 69.99786 1 69.99802 2.22 [13C]F3+ 1.00 + 82.00183 1 82.00249 8.00 HC2F3+ 1.00 + 83.00987 1 83.01031 5.31 H2C2F3+ 1.00 + 84.01755 1 84.01814 6.97 H3C2F3+ 1.00 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 26.01594 95.94 0 + 30.99903 3096.96 26 + 33.01471 5558.19 47 + 34.01874 37.45 0 + 42.99872 263.96 2 + 44.00583 2025.05 17 + 45.01423 8260.99 70 + 46.01865 223.16 1 + 49.99736 914.08 7 + 51.00487 1554.04 13 + 61.99748 63.99 0 + 63.00456 1561.69 13 + 64.01216 6179.80 53 + 65.02006 24217.25 207 + 66.02387 495.21 4 + 68.99462 116340.15 999 + 69.99786 1222.03 10 + 82.00183 222.27 1 + 83.00987 1198.46 10 + 84.01755 1289.25 11 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_152.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_152.txt new file mode 100644 index 00000000000..2614b028419 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_152.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_152 +RECORD_TITLE: 1,2-Difluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: 1,2-Difluoroethane +CH$NAME: HFC-152 +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C2H4F2 +CH$EXACT_MASS: 66.02811 +CH$SMILES: C(CF)F +CH$IUPAC: InChI=1S/C2H4F2/c3-1-2-4/h1-2H2 +CH$LINK: CAS 624-72-6 +CH$LINK: PUBCHEM CID:12223 +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$CHROMATOGRAPHY: KOVATS_RTI 557 +PK$SPLASH: splash10-001i-9000000000-a808ed0d7c55e18ed3c7 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01567 1 26.01510 -21.85 H2C2+ 1.00 + 27.02388 1 27.02293 -35.28 H3C2+ 1.00 + 30.99896 1 30.99785 -35.66 CF+ 1.00 + 33.01463 1 33.01350 -34.09 H2CF+ 1.00 + 34.01798 1 34.01686 -32.94 H2[13C]F+ 1.00 + 34.01798 2 34.02133 98.47 H3CF+ 1.00 + 44.00263 1 44.00568 69.31 HC2F+ 1.00 + 45.01413 1 45.01350 -13.89 H2C2F+ 0.98 + 46.02188 1 46.02133 -11.96 H3C2F+ 1.00 + 47.02926 1 47.02915 -2.24 H4C2F+ 1.00 + 51.00621 1 51.00408 -41.71 HCF2+ 1.00 + 63.00458 1 63.00408 -7.89 HC2F2+ 1.00 + 64.01170 1 64.01191 3.25 H2C2F2+ 1.00 + 65.01998 1 65.01973 -3.80 H3C2F2+ 1.00 + 66.02744 1 66.02756 1.79 H4C2F2+ 1.00 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 26.01567 652.33 10 + 27.02388 3822.03 61 + 30.99896 2477.93 40 + 33.01463 61692.70 999 + 34.01798 657.25 10 + 44.00263 1577.48 25 + 45.01413 14632.15 236 + 46.02188 13227.89 214 + 47.02926 2583.62 41 + 51.00621 309.90 5 + 63.00458 932.06 15 + 64.01170 2557.12 41 + 65.01998 4022.20 65 + 66.02744 6173.17 99 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_152A.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_152A.txt new file mode 100644 index 00000000000..96b2b630d25 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_152A.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_152A +RECORD_TITLE: 1,1-Difluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: 1,1-Difluoroethane +CH$NAME: HFC-152a +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C2H4F2 +CH$EXACT_MASS: 66.02811 +CH$SMILES: CC(F)F +CH$IUPAC: InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3 +CH$LINK: CAS 75-37-6 +CH$LINK: PUBCHEM CID:6368 +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$CHROMATOGRAPHY: KOVATS_RTI 426 +PK$SPLASH: splash10-0udi-9000000000-17df294e40529f1c52b0 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01503 1 26.01510 2.75 H2C2+ 1.00 + 27.02307 1 27.02293 -5.31 H3C2+ 1.00 + 30.99806 1 30.99785 -6.63 CF+ 1.00 + 33.01408 1 33.01350 -17.43 H2CF+ 1.00 + 42.99811 1 42.99785 -5.94 C2F+ 1.00 + 44.00515 1 44.00568 12.04 HC2F+ 1.00 + 45.01315 1 45.01350 7.88 H2C2F+ 0.98 + 46.02078 1 46.02133 11.94 H3C2F+ 0.98 + 47.02882 1 47.02915 7.12 H4C2F+ 0.99 + 48.03295 1 48.03251 -9.17 H4C[13C]F+ 1.00 + 49.99587 1 49.99626 7.76 CF2+ 1.00 + 51.00360 1 51.00408 9.47 HCF2+ 1.00 + 52.00732 1 52.00744 2.26 H[13C]F2+ 1.00 + 63.00342 1 63.00408 10.52 HC2F2+ 1.00 + 64.01090 1 64.01191 15.74 H2C2F2+ 1.00 + 65.01874 1 65.01973 15.27 H3C2F2+ 1.00 + 66.02323 1 66.02309 -2.16 H3C[13C]F2+ 0.88 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 26.01503 527.67 9 + 27.02307 1358.13 24 + 30.99806 2128.61 39 + 33.01408 658.90 12 + 41.03903 47.44 0 + 42.99811 167.16 3 + 44.00515 1588.40 29 + 45.01315 7444.46 136 + 46.02078 2981.51 54 + 47.02882 7124.84 131 + 48.03295 110.26 2 + 49.99587 426.07 7 + 51.00360 54289.46 999 + 52.00732 554.13 10 + 63.00342 875.11 16 + 64.01090 2055.68 37 + 65.01874 25740.73 473 + 66.02323 656.78 12 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_161.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_161.txt new file mode 100644 index 00000000000..232c5a4f9e8 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_161.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_161 +RECORD_TITLE: Fluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.16 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: Fluoroethane +CH$NAME: HFC-161 +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C2H5F +CH$EXACT_MASS: 48.03753 +CH$SMILES: CCF +CH$IUPAC: InChI=1S/C2H5F/c1-2-3/h2H2,1H3 +CH$LINK: CAS 353-36-6 +CH$LINK: PUBCHEM CID:9620 +SP$LINK: HCP-004Carba 240504.1429.tank.11 +AC$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 446 +PK$SPLASH: splash10-0002-9000000000-186857d8d6222de30b40 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 21.01304 1 0.00000 0.00 - 1.00 + 23.51454 1 0.00000 0.00 - 1.00 + 23.99970 1 23.99945 -10.36 C2+ 1.00 + 25.00761 1 25.00728 -13.34 HC2+ 0.98 + 26.01544 1 26.01510 -13.01 H2C2+ 0.98 + 27.02343 1 27.02293 -18.63 H3C2+ 0.98 + 28.03030 1 28.03075 16.11 H4C2+ 0.98 + 29.03894 1 29.03858 -12.51 H5C2+ 1.00 + 30.04257 1 30.04193 -21.26 H5C[13C]+ 1.00 + 30.99844 1 30.99785 -18.89 CF+ 0.99 + 33.01427 1 0.00000 0.00 - 1.00 + 34.01778 1 0.00000 0.00 - 1.00 + 42.99869 1 42.99785 -19.43 C2F+ 1.00 + 44.00594 1 44.00568 -5.92 HC2F+ 0.98 + 45.01434 1 45.01350 -18.56 H2C2F+ 0.98 + 46.02213 1 46.02133 -17.39 H3C2F+ 0.98 + 47.03006 1 47.02915 -19.25 H4C2F+ 0.98 + 47.59188 1 0.00000 0.00 - 1.00 + 48.03724 1 48.03698 -5.42 H5C2F+ 1.00 + 49.04104 1 49.04033 -14.38 H5C[13C]F+ 1.00 + 49.99713 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 21.01304 33.02 0 + 23.51454 104.51 0 + 23.99970 1138.00 2 + 25.00761 6274.81 11 + 26.01544 28169.46 53 + 27.02343 83370.78 156 + 28.03030 11792.67 22 + 29.03894 11855.07 22 + 30.04257 235.65 0 + 30.99844 6114.72 11 + 33.01427 118984.17 223 + 34.01778 1240.09 2 + 42.99869 654.65 1 + 44.00594 12416.74 23 + 45.01434 36849.85 69 + 46.02213 51107.14 96 + 47.03006 530785.12 999 + 47.59188 37.68 0 + 48.03724 60359.71 113 + 49.04104 1160.67 2 + 49.99713 184.93 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_227EA.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_227EA.txt new file mode 100644 index 00000000000..2fc885cee69 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_227EA.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_227EA +RECORD_TITLE: 1,1,1,2,3,3,3-Heptafluoropropane; 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$NAME: 1,1,1,2,3,3,3-Heptafluoropropane +CH$NAME: HFC-227ea +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C3HF7 +CH$EXACT_MASS: 169.99665 +CH$SMILES: C(C(F)(F)F)(C(F)(F)F)F +CH$IUPAC: InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H +CH$LINK: CAS 431-89-0 +CH$LINK: PUBCHEM CID:67940 +AC$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 428 +PK$SPLASH: splash10-014i-9100000000-e527d9e5ecb98471c530 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99898 1 30.99785 -36.31 CF+ 0.99 + 42.99890 1 42.99785 -24.31 C2F+ 1.00 + 44.00542 1 44.00568 5.90 HC2F+ 1.00 + 49.99751 1 49.99626 -25.05 CF2+ 1.00 + 51.00464 1 51.00408 -10.93 HCF2+ 1.00 + 52.00816 1 52.00744 -13.89 H[13C]F2+ 1.00 + 54.99887 1 54.99785 -18.46 C3F+ 1.00 + 61.99672 1 61.99626 -7.46 C2F2+ 1.00 + 63.00455 1 63.00408 -7.42 HC2F2+ 1.00 + 68.99469 1 68.99466 -0.42 CF3+ 1.00 + 69.99777 1 69.99802 3.51 [13C]F3+ 1.00 + 73.99655 1 73.99626 -3.95 C3F2+ 1.00 + 75.00369 1 75.00408 5.24 HC3F2+ 1.00 + 80.99468 1 80.99466 -0.24 C2F3+ 1.00 + 82.00232 1 82.00249 2.02 HC2F3+ 1.00 + 83.00563 1 83.00584 2.54 HC[13C]F3+ 1.00 + 92.99462 1 92.99466 0.44 C3F3+ 1.00 + 99.99255 1 99.99306 5.14 C2F4+ 0.98 + 101.00019 1 101.00089 6.92 HC2F4+ 0.99 + 102.00423 1 102.00424 0.14 HC[13C]F4+ 1.00 + 113.00050 1 113.00089 3.44 HC3F4+ 1.00 + 118.99138 1 118.99147 0.73 C2F5+ 1.00 + 130.99093 1 130.99147 4.10 C3F5+ 1.00 + 149.98825 1 149.98987 10.80 C3F6+ 1.00 + 150.99730 1 150.99770 2.62 HC3F6+ 1.00 + 152.00073 1 152.00105 2.11 HC2[13C]F6+ 1.00 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 30.99898 10066.35 42 + 42.99890 396.84 1 + 44.00542 1044.63 4 + 49.99751 3295.92 13 + 51.00464 35208.69 148 + 52.00816 311.52 1 + 54.99887 112.69 0 + 61.99672 551.05 2 + 63.00455 2178.51 9 + 65.99952 415.98 1 + 68.99469 237178.34 999 + 69.99777 2377.44 10 + 73.99655 339.31 1 + 75.00369 183.46 0 + 80.99468 484.26 2 + 82.00232 42946.40 180 + 83.00563 798.75 3 + 92.99462 1091.12 4 + 99.99255 3209.61 13 + 101.00019 4371.14 18 + 102.00423 54.10 0 + 113.00050 685.33 2 + 118.99138 275.13 1 + 130.99093 407.17 1 + 149.98825 186.60 0 + 150.99730 51768.00 218 + 152.00073 1493.87 6 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_23.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_23.txt new file mode 100644 index 00000000000..cb5b26879e3 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_23.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_23 +RECORD_TITLE: Trifluoromethane (Fluoroform); 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$NAME: Trifluoromethane (Fluoroform) +CH$NAME: HFC-23 +CH$COMPOUND_CLASS: HFC +CH$FORMULA: CHF3 +CH$EXACT_MASS: 70.00303 +CH$SMILES: C(F)(F)F +CH$IUPAC: InChI=1S/CHF3/c2-1(3)4/h1H +CH$LINK: CAS 75-46-7 +CH$LINK: PUBCHEM CID:6373 +AC$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 230 +PK$SPLASH: splash10-0gb9-9000000000-74a9749458a84bde4228 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99789 1 30.99785 -1.14 CF+ 1.00 + 49.99557 1 49.99626 13.76 CF2+ 1.00 + 51.00342 1 51.00408 12.99 HCF2+ 1.00 + 52.00675 1 52.00744 13.22 H[13C]F2+ 1.00 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 30.99789 5859.93 257 + 49.99557 3635.01 159 + 51.00342 21680.48 953 + 52.00675 180.72 7 + 68.99313 22715.96 999 + 69.99676 227.47 10 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_236CB.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_236CB.txt new file mode 100644 index 00000000000..e6ac7a386b1 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_236CB.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_236CB +RECORD_TITLE: 1,1,1,2,2,3-Hexafluoropropane; 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$NAME: 1,1,1,2,2,3-Hexafluoropropane +CH$NAME: HFC-236cb +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C3H2F6 +CH$EXACT_MASS: 152.00607 +CH$SMILES: C(C(C(F)(F)F)(F)F)F +CH$IUPAC: InChI=1S/C3H2F6/c4-1-2(5,6)3(7,8)9/h1H2 +CH$LINK: CAS 677-56-5 +CH$LINK: PUBCHEM CID:522282 +AC$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 476 +PK$SPLASH: splash10-00lr-9000000000-a420dfb253c685b29538 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01612 1 26.01510 -39.15 H2C2+ 1.00 + 30.99898 1 30.99785 -36.31 CF+ 0.99 + 33.01467 1 33.01350 -35.30 H2CF+ 1.00 + 34.01821 1 34.01686 -39.70 H2[13C]F+ 1.00 + 37.00763 1 37.00728 -9.55 HC3+ 1.00 + 38.01567 1 38.01510 -14.95 H2C3+ 1.00 + 42.99855 1 42.99785 -16.17 C2F+ 1.00 + 44.00453 1 44.00568 26.12 HC2F+ 1.00 + 45.01406 1 45.01350 -12.34 H2C2F+ 0.99 + 46.01707 1 46.01686 -4.57 H2C[13C]F+ 1.00 + 49.99739 1 49.99626 -22.65 CF2+ 1.00 + 51.00454 1 51.00408 -8.96 HCF2+ 1.00 + 52.00844 1 52.00744 -19.27 H[13C]F2+ 1.00 + 52.00844 2 52.01191 66.68 H2CF2+ 1.00 + 54.99932 1 54.99785 -26.64 C3F+ 1.00 + 56.00571 1 56.00568 -0.54 HC3F+ 1.00 + 61.99725 1 61.99626 -16.00 C2F2+ 1.00 + 63.00421 1 63.00408 -2.02 HC2F2+ 0.98 + 64.01196 1 64.01191 -0.82 H2C2F2+ 0.99 + 65.01784 1 65.01526 -39.64 H2C[13C]F2+ 1.00 + 68.99459 1 68.99466 1.03 CF3+ 1.00 + 69.99785 1 69.99802 2.37 [13C]F3+ 1.00 + 73.99753 1 73.99626 -17.19 C3F2+ 1.00 + 75.00427 1 75.00408 -2.50 HC3F2+ 1.00 + 80.99410 1 80.99466 6.93 C2F3+ 1.00 + 82.00224 1 82.00249 3.00 HC2F3+ 0.98 + 83.00995 1 83.01031 4.35 H2C2F3+ 1.00 + 84.01364 1 84.01367 0.31 H2C[13C]F3+ 1.00 + 92.99441 1 92.99466 2.70 C3F3+ 1.00 + 99.99264 1 99.99306 4.24 C2F4+ 1.00 + 100.99899 1 100.99642 -25.46 C[13C]F4+ 0.55 + 100.99899 2 101.00089 18.80 HC2F4+ 1.00 + 113.00025 1 113.00089 5.66 HC3F4+ 1.00 + 114.00388 1 114.00424 3.19 HC2[13C]F4+ 0.86 + 114.00388 2 114.00871 42.40 H2C3F4+ 1.00 + 118.99085 1 118.99147 5.19 C2F5+ 0.99 + 119.99468 1 119.99482 1.18 C[13C]F5+ 1.00 + 119.99468 2 119.99929 38.44 HC2F5+ 1.00 + 130.99071 1 130.99147 5.78 C3F5+ 1.00 + 131.99681 1 131.99929 18.81 HC3F5+ 1.00 + 133.00659 1 133.00712 3.96 H2C3F5+ 0.99 + 134.00925 1 134.01047 9.12 H2C2[13C]F5+ 1.00 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 26.01612 182.67 1 + 30.99898 9249.53 83 + 33.01467 41175.15 372 + 34.01821 424.44 3 + 37.00763 54.96 0 + 38.01567 38.63 0 + 42.99855 287.42 2 + 44.00453 885.59 8 + 45.01406 6222.84 56 + 46.01707 77.24 0 + 49.99739 2976.25 26 + 51.00454 75568.44 683 + 52.00844 716.19 6 + 54.99932 130.49 1 + 56.00571 178.71 1 + 61.99725 294.37 2 + 63.00421 4361.70 39 + 64.01196 5996.98 54 + 65.01784 91.15 0 + 68.99459 86207.53 779 + 69.99785 842.39 7 + 73.99753 214.32 1 + 75.00427 771.84 6 + 80.99410 284.35 2 + 82.00224 7494.78 67 + 83.00995 110483.93 999 + 84.01364 2183.77 19 + 92.99441 505.13 4 + 99.99264 11257.36 101 + 100.99899 470.49 4 + 113.00025 3192.69 28 + 114.00388 125.28 1 + 118.99085 10910.69 98 + 119.99468 163.64 1 + 130.99071 164.79 1 + 131.99681 119.82 1 + 133.00659 7355.36 66 + 134.00925 207.79 1 + 150.99636 444.97 4 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_236EA.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_236EA.txt new file mode 100644 index 00000000000..635396ff39e --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_236EA.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_236EA +RECORD_TITLE: 1,1,1,2,3,3-Hexafluoropropane; 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$NAME: 1,1,1,2,3,3-Hexafluoropropane +CH$NAME: HFC-236ea +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C3H2F6 +CH$EXACT_MASS: 152.00607 +CH$SMILES: C(C(F)F)(C(F)(F)F)F +CH$IUPAC: InChI=1S/C3H2F6/c4-1(2(5)6)3(7,8)9/h1-2H +CH$LINK: CAS 431-63-0 +CH$LINK: PUBCHEM CID:79009 +AC$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 508 +PK$SPLASH: splash10-0udi-9000000000-3794a43614520f9a7207 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01599 1 26.01510 -34.15 H2C2+ 1.00 + 30.99904 1 30.99785 -38.24 CF+ 0.99 + 33.01473 1 33.01350 -37.12 H2CF+ 0.99 + 37.00850 1 37.00728 -33.06 HC3+ 1.00 + 45.01398 1 45.01350 -10.56 H2C2F+ 0.99 + 46.01465 1 46.01686 48.02 H2C[13C]F+ 1.00 + 49.99735 1 49.99626 -21.85 CF2+ 1.00 + 51.00464 1 51.00408 -10.93 HCF2+ 1.00 + 52.00809 1 52.00744 -12.54 H[13C]F2+ 1.00 + 54.99905 1 54.99785 -21.74 C3F+ 1.00 + 56.00698 1 56.00568 -23.22 HC3F+ 1.00 + 61.99720 1 61.99626 -15.20 C2F2+ 1.00 + 63.00441 1 63.00408 -5.19 HC2F2+ 0.98 + 64.01210 1 64.01191 -3.00 H2C2F2+ 0.99 + 65.01640 1 65.01526 -17.49 H2C[13C]F2+ 1.00 + 68.99470 1 68.99466 -0.57 CF3+ 1.00 + 69.99770 1 69.99802 4.51 [13C]F3+ 1.00 + 73.99659 1 73.99626 -4.49 C3F2+ 1.00 + 75.00447 1 75.00408 -5.16 HC3F2+ 1.00 + 80.99440 1 80.99466 3.22 C2F3+ 1.00 + 82.00223 1 82.00249 3.12 HC2F3+ 0.98 + 83.00911 1 83.01031 14.47 H2C2F3+ 0.99 + 84.01366 1 84.01367 0.07 H2C[13C]F3+ 1.00 + 92.99464 1 92.99466 0.22 C3F3+ 1.00 + 94.00260 1 94.00249 -1.21 HC3F3+ 1.00 + 95.00996 1 95.01031 3.69 H2C3F3+ 1.00 + 99.99275 1 99.99306 3.14 C2F4+ 1.00 + 101.00035 1 101.00089 5.34 HC2F4+ 1.00 + 113.00025 1 113.00089 5.66 HC3F4+ 0.98 + 114.00364 1 114.00424 5.30 HC2[13C]F4+ 1.00 + 114.00364 2 114.00871 44.51 H2C3F4+ 1.00 + 130.99141 1 130.99147 0.44 C3F5+ 1.00 + 133.00656 1 133.00712 4.19 H2C3F5+ 0.99 + 134.01035 1 134.01047 0.91 H2C2[13C]F5+ 1.00 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 26.01599 222.13 1 + 30.99904 7489.25 46 + 33.01473 7322.56 45 + 37.00850 55.47 0 + 45.01398 4614.63 28 + 46.01465 72.26 0 + 49.99735 1748.26 10 + 51.00464 162477.27 999 + 52.00809 1608.38 9 + 54.99905 130.60 0 + 56.00698 251.14 1 + 61.99720 291.55 1 + 63.00441 2656.39 16 + 64.01210 12266.82 75 + 65.01640 196.15 1 + 68.99470 65494.14 402 + 69.99770 648.76 3 + 73.99659 230.34 1 + 75.00447 825.07 5 + 80.99440 208.88 1 + 82.00223 54393.59 334 + 83.00911 6165.40 37 + 84.01366 84.91 0 + 92.99464 667.66 4 + 94.00260 107.14 0 + 95.00996 96.41 0 + 99.99275 439.69 2 + 101.00035 847.61 5 + 113.00025 2827.32 17 + 114.00364 48.95 0 + 130.99141 202.84 1 + 133.00656 14387.11 88 + 134.01035 402.28 2 + 150.99689 217.16 1 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_236FA.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_236FA.txt new file mode 100644 index 00000000000..4d02dd12eb3 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_236FA.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_236FA +RECORD_TITLE: 1,1,1,3,3,3-hexafluoropropane; 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$NAME: 1,1,1,3,3,3-hexafluoropropane +CH$NAME: HFC-236fa +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C3H2F6 +CH$EXACT_MASS: 152.00607 +CH$SMILES: C(C(F)(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2 +CH$LINK: CAS 690-39-1 +CH$LINK: PUBCHEM CID:12722 +AC$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 473 +PK$SPLASH: splash10-014i-9100000000-e2bdcc5ece6cee2f9108 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01506 1 26.01510 1.59 H2C2+ 1.00 + 49.99681 1 49.99626 -11.05 CF2+ 1.00 + 64.01118 1 64.01191 11.37 H2C2F2+ 0.98 + 68.99377 1 68.99466 12.91 CF3+ 1.00 + 69.99704 1 69.99802 13.94 [13C]F3+ 1.00 + 73.99477 1 73.99626 20.11 C3F2+ 1.00 + 75.00331 1 75.00408 10.30 HC3F2+ 1.00 + 92.99408 1 92.99466 6.25 C3F3+ 1.00 + 100.99801 1 101.00089 28.51 HC2F4+ 1.00 + 112.99961 1 113.00089 11.32 HC3F4+ 0.99 + 114.00230 1 114.00424 17.05 HC2[13C]F4+ 1.00 + 131.99717 1 131.99929 16.08 HC3F5+ 1.00 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 26.01506 442.30 3 + 49.99681 2138.76 15 + 64.01118 47343.22 337 + 68.99377 140268.65 999 + 69.99704 1432.35 10 + 73.99477 288.96 2 + 75.00331 399.42 2 + 92.99408 991.64 7 + 100.99801 53.99 0 + 112.99961 7803.44 55 + 114.00230 213.85 1 + 131.99717 287.47 2 + 133.00566 32154.80 229 + 134.00926 1002.15 7 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_245CA.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_245CA.txt new file mode 100644 index 00000000000..4668c45a736 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_245CA.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_245CA +RECORD_TITLE: 1,1,2,2,3-Pentafluoropropane; 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$NAME: 1,1,2,2,3-Pentafluoropropane +CH$NAME: HFC-245ca +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C3H3F5 +CH$EXACT_MASS: 134.01549 +CH$SMILES: C(C(C(F)F)(F)F)F +CH$IUPAC: InChI=1S/C3H3F5/c4-1-3(7,8)2(5)6/h2H,1H2 +CH$LINK: CAS 679-86-7 +CH$LINK: PUBCHEM CID:69624 +AC$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 569 +PK$SPLASH: splash10-0ue9-9000000000-990d0a6dc60ce18f497b +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01543 1 26.01510 -12.63 H2C2+ 1.00 + 27.02371 1 27.02293 -28.99 H3C2+ 1.00 + 30.99823 1 30.99785 -12.11 CF+ 1.00 + 33.01395 1 33.01350 -13.49 H2CF+ 1.00 + 34.01725 1 34.01686 -11.48 H2[13C]F+ 1.00 + 34.01725 2 34.02133 119.93 H3CF+ 1.00 + 37.00761 1 37.00728 -9.01 HC3+ 1.00 + 38.01481 1 38.01510 7.67 H2C3+ 1.00 + 39.02307 1 39.02293 -3.68 H3C3+ 1.00 + 44.00418 1 44.00568 34.08 HC2F+ 1.00 + 45.01340 1 45.01350 2.32 H2C2F+ 1.00 + 46.02114 1 46.02133 4.12 H3C2F+ 1.00 + 49.99638 1 49.99626 -2.45 CF2+ 1.00 + 51.00386 1 51.00408 4.37 HCF2+ 1.00 + 52.00744 1 52.00744 -0.05 H[13C]F2+ 1.00 + 54.99743 1 54.99785 7.72 C3F+ 1.00 + 56.00546 1 56.00568 3.92 HC3F+ 1.00 + 57.01355 1 57.01350 -0.80 H2C3F+ 1.00 + 61.99695 1 61.99626 -11.17 C2F2+ 1.00 + 63.00388 1 63.00408 3.22 HC2F2+ 1.00 + 64.01131 1 64.01191 9.34 H2C2F2+ 0.98 + 65.01896 1 65.01973 11.89 H3C2F2+ 1.00 + 68.99404 1 68.99466 9.00 CF3+ 1.00 + 75.00319 1 75.00408 11.90 HC3F2+ 1.00 + 82.00152 1 82.00249 11.78 HC2F3+ 0.98 + 92.99400 1 92.99466 7.11 C3F3+ 1.00 + 95.00916 1 95.01031 12.11 H2C3F3+ 1.00 + 99.99162 1 99.99306 14.44 C2F4+ 1.00 + 100.99963 1 101.00089 12.47 HC2F4+ 0.99 + 102.00310 1 102.00424 11.21 HC[13C]F4+ 1.00 + 102.00310 2 102.00871 55.04 H2C2F4+ 1.00 + 112.99955 1 113.00089 11.85 HC3F4+ 1.00 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 26.01543 100.62 1 + 27.02371 806.27 12 + 30.99823 3898.23 58 + 33.01395 17317.68 258 + 34.01725 181.16 2 + 37.00761 155.97 2 + 38.01481 113.03 1 + 39.02307 77.96 1 + 44.00418 1026.64 15 + 45.01340 3072.83 45 + 46.02114 856.98 12 + 49.99638 559.17 8 + 51.00386 67043.46 999 + 52.00744 695.18 10 + 54.99743 94.75 1 + 56.00546 205.79 3 + 57.01355 236.25 3 + 61.99695 95.04 1 + 63.00388 2226.06 33 + 64.01131 13152.78 195 + 65.01896 3202.48 47 + 68.99404 4148.89 61 + 75.00319 513.62 7 + 82.00152 6581.87 98 + 83.00923 55344.04 824 + 84.01226 1106.17 16 + 92.99400 90.54 1 + 95.00916 907.25 13 + 99.99162 383.04 5 + 100.99963 9666.53 144 + 102.00310 153.96 2 + 112.99955 888.92 13 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_245CB.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_245CB.txt new file mode 100644 index 00000000000..d257a382a1c --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_245CB.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_245CB +RECORD_TITLE: 1,1,1,2,2-pentafluoropropane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.12.10 +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$NAME: 1,1,1,2,2-pentafluoropropane +CH$NAME: HFC-245cb +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C3H3F5 +CH$EXACT_MASS: 134.01549 +CH$SMILES: CC(C(F)(F)F)(F)F +CH$IUPAC: InChI=1S/C3H3F5/c1-2(4,5)3(6,7)8/h1H3 +CH$LINK: CAS 1814-88-6 +CH$LINK: PUBCHEM CID:15747 +AC$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 425 +PK$SPLASH: splash10-014i-9800000000-d33d9ec5d874f1c8f4e0 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 37.00896 1 37.00728 -45.49 HC3+ 1.00 + 38.01310 1 37.99626 -443.06 F2+ 1.00 + 38.01310 2 38.01510 52.65 H2C3+ 1.00 + 49.99660 1 49.99626 -6.85 CF2+ 0.99 + 54.99859 1 54.99785 -13.37 C3F+ 1.00 + 56.00605 1 56.00568 -6.61 HC3F+ 1.00 + 57.01400 1 57.00903 -87.09 HC2[13C]F+ 0.17 + 57.01400 2 57.01350 -8.69 H2C3F+ 1.00 + 68.99519 1 68.99466 -7.67 CF3+ 1.00 + 69.99840 1 69.99802 -5.49 [13C]F3+ 1.00 + 73.99622 1 73.99626 0.51 C3F2+ 1.00 + 75.00439 1 75.00408 -4.10 HC3F2+ 1.00 + 76.01079 1 76.00744 -44.10 HC2[13C]F2+ 0.62 + 76.01079 2 76.01191 14.71 H2C3F2+ 1.00 + 80.99485 1 80.99466 -2.33 C2F3+ 1.00 + 82.00322 1 82.00249 -8.95 HC2F3+ 0.98 + 83.01092 1 83.01031 -7.34 H2C2F3+ 0.98 + 92.99488 1 92.99466 -2.36 C3F3+ 1.00 + 94.00050 1 93.99802 -26.43 C2[13C]F3+ 0.34 + 94.00050 2 94.00249 21.13 HC3F3+ 1.00 + 95.01070 1 95.01031 -4.09 H2C3F3+ 1.00 + 96.01594 1 96.01367 -23.69 H2C2[13C]F3+ 0.90 + 96.01594 2 96.01814 22.87 H3C3F3+ 1.00 + 99.99341 1 99.99306 -3.46 C2F4+ 0.99 + 100.99532 1 100.99642 10.88 C[13C]F4+ 1.00 + 100.99532 2 101.00089 55.14 HC2F4+ 1.00 + 113.00160 1 113.00089 -6.29 HC3F4+ 1.00 + 114.00801 1 114.00424 -33.03 HC2[13C]F4+ 0.39 + 114.00801 2 114.00871 6.18 H2C3F4+ 0.97 + 115.01732 1 115.01654 -6.79 H3C3F4+ 1.00 + 116.02051 1 116.01989 -5.31 H3C2[13C]F4+ 1.00 + 116.02051 2 116.02282 19.87 H2[2H]C3F4+ 0.02 + 119.99582 1 119.99929 28.94 HC2F5+ 0.98 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 18.97301 16.22 0 + 37.00896 148.86 1 + 38.01310 96.04 1 + 49.99660 5957.69 76 + 54.99859 385.05 4 + 56.00605 683.77 8 + 57.01400 161.64 2 + 68.99519 78138.23 999 + 69.99840 830.14 10 + 73.99622 468.70 5 + 75.00439 2704.99 34 + 76.01079 149.61 1 + 80.99485 123.22 1 + 82.00322 1263.65 16 + 83.01092 1059.30 13 + 92.99488 1108.03 14 + 94.00050 118.65 1 + 95.01070 6805.85 87 + 96.01594 256.22 3 + 99.99341 4172.00 53 + 100.99532 71.77 0 + 113.00160 8696.76 111 + 114.00801 795.73 10 + 115.01732 35468.00 453 + 116.02051 1080.77 13 + 118.99258 46493.86 594 + 119.99582 1008.20 12 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_245FA.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_245FA.txt new file mode 100644 index 00000000000..4795c220666 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_245FA.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_245FA +RECORD_TITLE: 1,1,1,3,3-Pentafluoropropane; 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$NAME: 1,1,1,3,3-Pentafluoropropane +CH$NAME: HFC-245fa +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C3H3F5 +CH$EXACT_MASS: 134.01549 +CH$SMILES: C(C(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C3H3F5/c4-2(5)1-3(6,7)8/h2H,1H2 +CH$LINK: CAS 460-73-1 +CH$LINK: PUBCHEM CID:68030 +AC$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 531 +PK$SPLASH: splash10-0wmi-9000000000-c5b3a90abde82410a925 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01594 1 26.01510 -32.23 H2C2+ 1.00 + 27.02397 1 27.02293 -38.61 H3C2+ 1.00 + 30.99897 1 30.99785 -35.98 CF+ 1.00 + 33.01467 1 33.01350 -35.30 H2CF+ 1.00 + 37.00571 1 37.00728 42.33 HC3+ 1.00 + 38.01209 1 38.01510 79.22 H2C3+ 1.00 + 44.00500 1 44.00568 15.44 HC2F+ 0.98 + 45.01415 1 45.01350 -14.34 H2C2F+ 0.98 + 46.02188 1 46.02133 -11.96 H3C2F+ 1.00 + 47.02509 1 47.02468 -8.62 H3C[13C]F+ 1.00 + 49.99733 1 49.99626 -21.45 CF2+ 1.00 + 51.00452 1 51.00408 -8.57 HCF2+ 1.00 + 52.00801 1 52.00744 -11.01 H[13C]F2+ 1.00 + 54.99899 1 54.99785 -20.64 C3F+ 1.00 + 56.00600 1 56.00568 -5.72 HC3F+ 1.00 + 57.00670 1 57.01350 119.37 H2C3F+ 1.00 + 61.99806 1 61.99626 -29.07 C2F2+ 1.00 + 63.00437 1 63.00408 -4.56 HC2F2+ 1.00 + 64.01191 1 64.01191 -0.03 H2C2F2+ 0.98 + 65.01860 1 65.01973 17.42 H3C2F2+ 0.99 + 66.02221 1 66.02309 13.29 H3C[13C]F2+ 1.00 + 68.99455 1 68.99466 1.61 CF3+ 1.00 + 69.99799 1 69.99802 0.37 [13C]F3+ 1.00 + 73.99687 1 73.99626 -8.27 C3F2+ 1.00 + 75.00415 1 75.00408 -0.90 HC3F2+ 1.00 + 76.01077 1 76.01191 14.97 H2C3F2+ 1.00 + 82.00215 1 82.00249 4.10 HC2F3+ 1.00 + 83.00965 1 83.01031 7.96 H2C2F3+ 1.00 + 92.99460 1 92.99466 0.65 C3F3+ 1.00 + 94.00231 1 94.00249 1.87 HC3F3+ 1.00 + 95.00987 1 95.01031 4.64 H2C3F3+ 0.99 + 96.01271 1 96.01367 9.95 H2C2[13C]F3+ 1.00 + 96.01271 2 96.01814 56.51 H3C3F3+ 1.00 + 113.00035 1 113.00089 4.77 HC3F4+ 1.00 + 114.00681 1 114.00424 -22.51 HC2[13C]F4+ 0.37 + 114.00681 2 114.00871 16.70 H2C3F4+ 1.00 + 115.01582 1 115.01654 6.25 H3C3F4+ 1.00 + 116.01947 1 116.01989 3.65 H3C2[13C]F4+ 1.00 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 26.01594 632.69 4 + 27.02397 2445.09 18 + 30.99897 5113.09 39 + 33.01467 2709.69 20 + 37.00571 172.65 1 + 38.01209 96.45 0 + 44.00500 3115.46 23 + 45.01415 10085.81 77 + 46.02188 9676.59 74 + 47.02509 175.84 1 + 49.99733 1494.45 11 + 51.00452 130342.45 999 + 52.00801 1362.93 10 + 54.99899 183.34 1 + 56.00600 278.22 2 + 57.00670 364.18 2 + 61.99806 77.57 0 + 63.00437 1311.19 10 + 64.01191 79101.88 606 + 65.01860 5791.37 44 + 66.02221 64.88 0 + 68.99455 44276.27 339 + 69.99799 466.19 3 + 73.99687 290.28 2 + 75.00415 1539.32 11 + 76.01077 62.47 0 + 82.00215 609.52 4 + 83.00965 414.88 3 + 92.99460 710.85 5 + 94.00231 184.17 1 + 95.00987 3388.12 25 + 96.01271 83.78 0 + 113.00035 5988.52 45 + 114.00681 570.85 4 + 115.01582 23611.69 180 + 116.01947 679.83 5 + 133.00629 2909.36 22 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_32.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_32.txt new file mode 100644 index 00000000000..b2660bdfd89 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_32.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_32 +RECORD_TITLE: difluoromethane; 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$NAME: difluoromethane +CH$NAME: HFC-32 +CH$COMPOUND_CLASS: HFC +CH$FORMULA: CH2F2 +CH$EXACT_MASS: 52.01246 +CH$SMILES: C(F)F +CH$IUPAC: InChI=1S/CH2F2/c2-1-3/h1H2 +CH$LINK: CAS 75-10-5 +CH$LINK: PUBCHEM CID:6345 +AC$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 302 +PK$SPLASH: splash10-0ue9-9000000000-b5058bfccdc52e4c39f6 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99786 1 30.99785 -0.17 CF+ 1.00 + 33.01366 1 33.01350 -4.71 H2CF+ 1.00 + 34.01664 1 34.01686 6.45 H2[13C]F+ 1.00 + 49.99578 1 49.99626 9.56 CF2+ 1.00 + 51.00332 1 51.00408 14.96 HCF2+ 0.99 + 52.01075 1 52.01191 22.26 H2CF2+ 1.00 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 30.99786 4482.25 216 + 33.01366 14220.84 687 + 34.01664 130.12 6 + 49.99578 959.45 46 + 51.00332 20650.91 999 + 52.01075 2100.73 101 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_365MFC.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_365MFC.txt new file mode 100644 index 00000000000..e41b0cc540d --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_365MFC.txt @@ -0,0 +1,136 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_365MFC +RECORD_TITLE: 1,1,1,3,3-Pentafluorobutane; 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$NAME: 1,1,1,3,3-Pentafluorobutane +CH$NAME: HFC-365mfc +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C4H5F5 +CH$EXACT_MASS: 148.03114 +CH$SMILES: CC(CC(F)(F)F)(F)F +CH$IUPAC: InChI=1S/C4H5F5/c1-3(5,6)2-4(7,8)9/h2H2,1H3 +CH$LINK: CAS 406-58-6 +CH$LINK: PUBCHEM CID:67884 +AC$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 649 +PK$SPLASH: splash10-014i-9200000000-8622a6deba9f8d1ed7f4 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01536 1 26.01510 -9.94 H2C2+ 1.00 + 27.02326 1 27.02293 -12.34 H3C2+ 1.00 + 30.99831 1 30.99785 -14.69 CF+ 1.00 + 33.01416 1 33.01350 -19.85 H2CF+ 1.00 + 37.00786 1 37.00728 -15.77 HC3+ 1.00 + 38.01533 1 38.01510 -6.01 H2C3+ 1.00 + 39.02338 1 39.02293 -11.62 H3C3+ 1.00 + 40.03004 1 40.02628 -93.90 H3C2[13C]+ 0.43 + 40.03004 2 40.03075 17.78 H4C3+ 1.00 + 44.00338 1 44.00568 52.26 HC2F+ 1.00 + 45.01357 1 45.01350 -1.45 H2C2F+ 0.98 + 46.01985 1 46.02133 32.15 H3C2F+ 1.00 + 47.02909 1 47.02915 1.38 H4C2F+ 1.00 + 49.99729 1 49.99626 -20.65 CF2+ 1.00 + 51.00403 1 51.00408 1.03 HCF2+ 1.00 + 55.00469 1 54.99785 -124.27 C3F+ 1.00 + 56.00546 1 56.00568 3.92 HC3F+ 1.00 + 57.01322 1 57.01350 4.99 H2C3F+ 1.00 + 58.01814 1 58.02133 54.98 H3C3F+ 1.00 + 59.02893 1 59.02915 3.81 H4C3F+ 0.97 + 60.03612 1 60.03698 14.32 H5C3F+ 1.00 + 63.00278 1 63.00408 20.68 HC2F2+ 1.00 + 64.01145 1 64.01191 7.15 H2C2F2+ 0.98 + 65.01932 1 65.01973 6.35 H3C2F2+ 1.00 + 66.02281 1 66.02309 4.21 H3C[13C]F2+ 1.00 + 68.99405 1 68.99466 8.85 CF3+ 1.00 + 69.99808 1 69.99802 -0.92 [13C]F3+ 1.00 + 69.99808 2 70.00249 62.94 HCF3+ 1.00 + 75.00361 1 75.00408 6.30 HC3F2+ 1.00 + 76.00938 1 76.01191 33.26 H2C3F2+ 1.00 + 77.01918 1 77.01973 7.18 H3C3F2+ 1.00 + 78.02652 1 78.02309 -43.99 H3C2[13C]F2+ 0.28 + 78.02652 2 78.02756 13.30 H4C3F2+ 1.00 + 82.00194 1 82.00249 6.66 HC2F3+ 1.00 + 83.00925 1 83.01031 12.78 H2C2F3+ 1.00 + 88.01070 1 88.01191 13.72 H2C4F2+ 1.00 + 89.01890 1 89.01973 9.36 H3C4F2+ 0.96 + 92.99298 1 92.99466 18.08 C3F3+ 1.00 + 95.00932 1 95.01031 10.43 H2C3F3+ 1.00 + 108.01732 1 108.01814 7.55 H3C4F3+ 1.00 + 109.02505 1 109.02596 8.36 H4C4F3+ 1.00 + 112.99969 1 113.00089 10.61 HC3F4+ 0.99 + 114.00330 1 114.00424 8.28 HC2[13C]F4+ 1.00 + 114.00330 2 114.00871 47.49 H2C3F4+ 1.00 + 127.01551 1 127.01654 8.10 H3C4F4+ 1.00 + 128.02289 1 128.02436 11.52 H4C4F4+ 0.96 + 129.03073 1 129.03219 11.31 H5C4F4+ 0.99 + 130.03496 1 130.03554 4.49 H5C3[13C]F4+ 1.00 + 131.99835 1 131.99929 7.14 HC3F5+ 1.00 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 26.01536 182.61 1 + 27.02326 527.86 4 + 30.99831 2231.06 17 + 33.01416 4007.61 31 + 37.00786 638.77 5 + 38.01533 1159.71 9 + 39.02338 4516.11 36 + 40.03004 369.32 2 + 44.00338 1818.36 14 + 45.01357 13629.09 108 + 46.01985 614.11 4 + 47.02909 85.52 0 + 49.99729 349.50 2 + 51.00403 4796.91 38 + 55.00469 115.32 0 + 56.00546 317.59 2 + 57.01322 2309.07 18 + 58.01814 133.34 1 + 59.02893 5562.87 44 + 60.03612 1165.48 9 + 63.00278 1107.12 8 + 64.01145 15998.40 127 + 65.01932 125118.60 999 + 66.02281 2497.96 19 + 68.99405 29594.10 236 + 69.99808 243.15 1 + 75.00361 1036.64 8 + 76.00938 78.14 0 + 77.01918 3095.17 24 + 78.02652 406.53 3 + 82.00194 586.26 4 + 83.00925 1166.39 9 + 88.01070 280.07 2 + 89.01890 1800.21 14 + 92.99298 337.78 2 + 95.00932 504.34 4 + 108.01732 258.21 2 + 109.02505 963.57 7 + 112.99969 6435.64 51 + 114.00330 142.82 1 + 127.01551 228.16 1 + 128.02289 2995.07 23 + 129.03073 2447.15 19 + 130.03496 81.89 0 + 131.99835 1168.20 9 + 133.00601 38053.77 303 + 134.00944 1112.76 8 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_41.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_41.txt new file mode 100644 index 00000000000..c8911735ec2 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_41.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_41 +RECORD_TITLE: fluromethane; 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$NAME: fluromethane +CH$NAME: HFC-41 +CH$COMPOUND_CLASS: HFC +CH$FORMULA: CH3F +CH$EXACT_MASS: 34.02188 +CH$SMILES: CF +CH$IUPAC: InChI=1S/CH3F/c1-2/h1H3 +CH$LINK: CAS 593-53-3 +CH$LINK: PUBCHEM CID:11638 +AC$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 311 +PK$SPLASH: splash10-001i-9000000000-b4cc691dd87af1d39570 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99894 1 30.99785 -35.01 CF+ 1.00 + 33.01469 1 33.01350 -35.90 H2CF+ 0.99 + 34.02238 1 34.02133 -30.87 H3CF+ 1.00 + 35.02574 1 35.02468 -30.13 H3[13C]F+ 1.00 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 30.99894 1219.16 60 + 33.01469 18233.74 910 + 34.02238 20007.33 999 + 35.02574 160.96 8 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_4310MEE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_4310MEE.txt new file mode 100644 index 00000000000..c15ec4868f3 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFC_4310MEE.txt @@ -0,0 +1,160 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFC_4310MEE +RECORD_TITLE: 1,1,1,2,2,3,4,5,5,5-Decafluoropentane; 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$NAME: 1,1,1,2,2,3,4,5,5,5-Decafluoropentane +CH$NAME: HFC-4310mee +CH$COMPOUND_CLASS: HFC +CH$FORMULA: C5H2F10 +CH$EXACT_MASS: 251.99968 +CH$SMILES: C(C(C(F)(F)F)F)(C(C(F)(F)F)(F)F)F +CH$IUPAC: InChI=1S/C5H2F10/c6-1(2(7)4(10,11)12)3(8,9)5(13,14)15/h1-2H +CH$LINK: CAS 138495-42-8 +CH$LINK: PUBCHEM CID:86240 +AC$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 668 +PK$SPLASH: splash10-014i-9300000000-6698865ed1471136679b +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01585 1 26.01510 -28.77 H2C2+ 1.00 + 30.99901 1 30.99785 -37.27 CF+ 0.99 + 33.01475 1 33.01350 -37.72 H2CF+ 1.00 + 37.00821 1 37.00728 -25.23 HC3+ 1.00 + 38.01581 1 38.01510 -18.64 H2C3+ 1.00 + 45.01429 1 45.01350 -17.45 H2C2F+ 0.98 + 49.99765 1 49.99626 -27.85 CF2+ 1.00 + 51.00468 1 51.00408 -11.71 HCF2+ 1.00 + 52.00834 1 52.00744 -17.35 H[13C]F2+ 1.00 + 52.00834 2 52.01191 68.60 H2CF2+ 1.00 + 54.99823 1 54.99785 -6.83 C3F+ 1.00 + 56.00625 1 56.00568 -10.18 HC3F+ 1.00 + 57.01355 1 57.01350 -0.80 H2C3F+ 1.00 + 62.00435 1 61.99626 -130.51 C2F2+ 1.00 + 63.00608 1 63.00408 -31.70 HC2F2+ 1.00 + 64.01227 1 64.01191 -5.66 H2C2F2+ 0.98 + 68.00398 1 68.00568 24.99 HC4F+ 1.00 + 68.99478 1 68.99466 -1.73 CF3+ 1.00 + 69.99816 1 69.99802 -2.06 [13C]F3+ 1.00 + 73.99809 1 73.99626 -24.76 C3F2+ 1.00 + 75.00424 1 75.00408 -2.10 HC3F2+ 1.00 + 76.01164 1 76.00744 -55.29 HC2[13C]F2+ 0.51 + 76.01164 2 76.01191 3.52 H2C3F2+ 1.00 + 80.99557 1 80.99466 -11.22 C2F3+ 1.00 + 82.00250 1 82.00249 -0.17 HC2F3+ 0.98 + 83.00959 1 83.01031 8.69 H2C2F3+ 1.00 + 92.99469 1 92.99466 -0.31 C3F3+ 1.00 + 94.00255 1 93.99802 -48.24 C2[13C]F3+ 0.12 + 94.00255 2 94.00249 -0.68 HC3F3+ 1.00 + 95.01009 1 95.01031 2.33 H2C3F3+ 0.99 + 96.01352 1 96.01367 1.52 H2C2[13C]F3+ 1.00 + 99.99289 1 99.99306 1.74 C2F4+ 0.98 + 101.00049 1 101.00089 3.95 HC2F4+ 0.99 + 102.00376 1 102.00424 4.74 HC[13C]F4+ 1.00 + 102.00376 2 102.00871 48.57 H2C2F4+ 1.00 + 106.00478 1 106.00249 -21.64 HC4F3+ 1.00 + 111.99199 1 111.99306 9.59 C3F4+ 1.00 + 113.00051 1 113.00089 3.35 HC3F4+ 1.00 + 114.00645 1 114.00424 -19.35 HC2[13C]F4+ 0.59 + 114.00645 2 114.00871 19.86 H2C3F4+ 0.97 + 118.99117 1 118.99147 2.50 C2F5+ 1.00 + 119.99418 1 119.99482 5.35 C[13C]F5+ 1.00 + 123.99313 1 123.99306 -0.53 C4F4+ 1.00 + 125.00237 1 125.00089 -11.85 HC4F4+ 1.00 + 126.00871 1 126.00871 0.03 H2C4F4+ 1.00 + 130.99133 1 130.99147 1.05 C3F5+ 1.00 + 131.99936 1 131.99929 -0.51 HC3F5+ 1.00 + 133.00675 1 133.00712 2.76 H2C3F5+ 0.99 + 134.01045 1 134.01047 0.17 H2C2[13C]F5+ 1.00 + 143.99854 1 143.99929 5.22 HC4F5+ 1.00 + 145.00680 1 145.00712 2.19 H2C4F5+ 0.99 + 146.01047 1 146.01047 0.01 H2C3[13C]F5+ 1.00 + 150.99728 1 150.99770 2.75 HC3F6+ 1.00 + 152.00024 1 152.00105 5.33 HC2[13C]F6+ 1.00 + 152.00024 2 152.00552 34.74 H2C3F6+ 1.00 + 162.99739 1 162.99770 1.87 HC4F6+ 0.99 + 164.00133 1 164.00105 -1.71 HC3[13C]F6+ 1.00 + 164.00133 2 164.00552 25.55 H2C4F6+ 1.00 + 168.98764 1 168.98827 3.75 C3F7+ 1.00 + 180.98878 1 180.98827 -2.80 C4F7+ 1.00 + 183.00369 1 183.00392 1.28 H2C4F7+ 0.99 + 184.00774 1 184.00728 -2.51 H2C3[13C]F7+ 1.00 +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. + 26.01585 127.23 0 + 30.99901 9365.90 37 + 33.01475 1487.52 5 + 37.00821 243.28 0 + 38.01581 195.13 0 + 45.01429 5490.82 21 + 49.99765 2446.71 9 + 51.00468 133139.45 532 + 52.00834 1296.43 5 + 54.99823 272.81 1 + 56.00625 975.16 3 + 57.01355 1081.93 4 + 62.00435 238.00 0 + 63.00608 2024.49 8 + 64.01227 6282.87 25 + 68.00398 66.68 0 + 68.99478 249700.37 999 + 69.99816 2458.21 9 + 73.99809 736.95 2 + 75.00424 8201.49 32 + 76.01164 564.32 2 + 80.99557 165.96 0 + 82.00250 17185.97 68 + 83.00959 2458.95 9 + 92.99469 2774.78 11 + 94.00255 995.80 3 + 95.01009 62758.89 251 + 96.01352 1766.71 7 + 99.99289 7489.28 29 + 101.00049 18767.80 75 + 102.00376 302.47 1 + 106.00478 152.84 0 + 111.99199 69.67 0 + 113.00051 42171.06 168 + 114.00645 2466.56 9 + 118.99117 60297.30 241 + 119.99418 1065.59 4 + 123.99313 161.45 0 + 125.00237 101.29 0 + 126.00871 110.35 0 + 130.99133 1076.93 4 + 131.99936 675.72 2 + 133.00675 30254.77 121 + 134.01045 814.04 3 + 143.99854 188.92 0 + 145.00680 13074.08 52 + 146.01047 423.00 1 + 150.99728 8832.96 35 + 152.00024 286.92 1 + 162.99739 14619.46 58 + 164.00133 557.44 2 + 168.98764 509.97 2 + 180.98878 76.14 0 + 183.00369 26579.73 106 + 184.00774 872.56 3 + 212.99382 4256.20 17 + 213.99667 126.82 0 + 232.99940 207.27 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1132A.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1132A.txt new file mode 100644 index 00000000000..c79e75f1d0a --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1132A.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFO_1132A +RECORD_TITLE: 1,1-Difluoroethene; 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$NAME: 1,1-Difluoroethene +CH$NAME: HFO-1132a +CH$COMPOUND_CLASS: HFO +CH$FORMULA: C2H2F2 +CH$EXACT_MASS: 64.01246 +CH$SMILES: C=C(F)F +CH$IUPAC: InChI=1S/C2H2F2/c1-2(3)4/h1H2 +CH$LINK: CAS 75-38-7 +CH$LINK: PUBCHEM CID:6369 +AC$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 239 +PK$SPLASH: splash10-03di-9000000000-f2614992f2f174aea4e0 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99824 1 30.99785 -12.43 CF+ 0.99 + 33.01415 1 33.01350 -19.55 H2CF+ 0.99 + 42.99903 1 42.99785 -27.34 C2F+ 1.00 + 45.01353 1 45.01350 -0.56 H2C2F+ 0.99 + 46.01792 1 46.01686 -23.05 H2C[13C]F+ 1.00 + 49.99702 1 49.99626 -15.25 CF2+ 1.00 + 61.99686 1 61.99626 -9.71 C2F2+ 1.00 + 63.00463 1 63.00408 -8.69 HC2F2+ 0.98 + 64.01231 1 64.01191 -6.28 H2C2F2+ 1.00 + 65.01603 1 65.01526 -11.80 H2C[13C]F2+ 1.00 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 30.99824 3450.83 182 + 33.01415 3164.65 167 + 39.90990 132.57 7 + 42.00992 65.50 3 + 42.99903 331.25 17 + 45.01353 9631.79 509 + 46.01792 157.35 8 + 49.99702 566.84 29 + 61.99686 275.48 14 + 63.00463 2555.71 135 + 63.95741 414.80 21 + 64.01231 18880.25 999 + 65.01603 393.05 20 + 69.07126 38.80 2 + 84.09073 21.78 1 + 186.81083 20.11 1 + 280.98042 120.59 6 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1215YB.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1215YB.txt new file mode 100644 index 00000000000..1c0d69aa0c8 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1215YB.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFO_1215YB +RECORD_TITLE: (1E)-1-Chloro-1,2,3,3,3-pentafluoro-1-propene; 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$NAME: (1E)-1-Chloro-1,2,3,3,3-pentafluoro-1-propene +CH$NAME: HFO-1215yb +CH$COMPOUND_CLASS: HCFO +CH$FORMULA: C3ClF5 +CH$EXACT_MASS: 165.96087 +CH$SMILES: C(=C(F)Cl)(C(F)(F)F)F +CH$IUPAC: InChI=1S/C3ClF5/c4-2(6)1(5)3(7,8)9 +CH$LINK: CAS 2804-49-1 +CH$LINK: PUBCHEM CID:53395432 +AC$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 451 +PK$SPLASH: splash10-014i-3900000000-5e2610385528faf29dbd +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99625 1 30.99785 51.77 CF+ 1.00 + 34.96623 1 34.96830 59.32 Cl+ 1.00 + 42.99702 1 42.99785 19.41 C2F+ 1.00 + 46.96733 1 46.96830 20.74 CCl+ 0.95 + 48.96460 1 48.96535 15.40 C[37Cl]+ 1.00 + 49.99471 1 49.99626 30.96 CF2+ 1.00 + 54.99631 1 54.99785 28.09 C3F+ 1.00 + 61.99479 1 61.99626 23.68 C2F2+ 1.00 + 65.96479 1 65.96671 29.07 CFCl+ 0.96 + 67.96312 1 67.96376 9.38 CF[37Cl]+ 1.00 + 73.99516 1 73.99626 14.84 C3F2+ 1.00 + 77.96600 1 77.96671 9.07 C2FCl+ 0.98 + 79.96485 1 79.96376 -13.67 C2F[37Cl]+ 1.00 + 80.99315 1 80.99466 18.65 C2F3+ 1.00 + 84.96412 1 84.96511 11.66 CF2Cl+ 0.93 + 86.96170 1 86.96216 5.29 CF2[37Cl]+ 1.00 + 92.99294 1 92.99466 18.51 C3F3+ 0.97 + 96.96378 1 96.96511 13.72 C2F2Cl+ 0.96 + 98.96109 1 98.96216 10.82 C2F2[37Cl]+ 1.00 + 99.99142 1 99.99306 16.44 C2F4+ 1.00 + 108.96433 1 108.96511 7.16 C3F2Cl+ 1.00 + 111.99221 1 111.99306 7.63 C3F4+ 1.00 + 115.96262 1 115.96351 7.71 C2F3Cl+ 0.99 + 116.96520 1 116.96687 14.26 C[13C]F3Cl+ 1.00 + 117.95961 1 117.96056 8.08 C2F3[37Cl]+ 1.00 + 118.96465 1 118.96392 -6.15 C[13C]F3[37Cl]+ 1.00 + 130.99060 1 130.99147 6.62 C3F5+ 0.99 + 131.99475 1 131.99482 0.55 C2[13C]F5+ 1.00 + 146.96105 1 146.96192 5.90 C3F4Cl+ 0.97 + 147.96562 1 147.96527 -2.35 C2[13C]F4Cl+ 1.00 + 148.95796 1 148.95897 6.76 C3F4[37Cl]+ 1.00 + 165.96038 1 165.96032 -0.36 C3F5Cl+ 0.98 + 166.96357 1 166.96367 0.63 C2[13C]F5Cl+ 1.00 + 167.95705 1 167.95737 1.90 C3F5[37Cl]+ 1.00 + 168.96203 1 168.96072 -7.73 C2[13C]F5[37Cl]+ 1.00 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 30.99625 126.08 8 + 34.96623 34.19 2 + 42.99702 124.76 8 + 46.96733 739.91 48 + 48.96460 192.21 12 + 49.99471 161.77 10 + 54.99631 157.56 10 + 61.99479 629.01 41 + 65.96479 572.58 37 + 67.96312 150.56 9 + 68.99324 13236.14 866 + 69.99711 69.71 4 + 73.99516 414.48 27 + 77.96600 361.56 23 + 79.96485 106.92 6 + 80.99315 335.49 21 + 84.96412 1072.87 70 + 86.96170 245.81 16 + 92.99294 1721.25 112 + 96.96378 931.60 60 + 98.96109 251.05 16 + 99.99142 551.49 36 + 108.96433 84.67 5 + 111.99221 239.28 15 + 115.96262 15264.82 999 + 116.96520 299.31 19 + 117.95961 4770.51 312 + 118.96465 37.26 2 + 130.99060 9015.29 590 + 131.99475 246.97 16 + 146.96105 7035.50 460 + 147.96562 120.40 7 + 148.95796 2154.89 141 + 165.96038 10156.15 664 + 166.96357 263.51 17 + 167.95705 3074.56 201 + 168.96203 38.70 2 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1225YEE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1225YEE.txt new file mode 100644 index 00000000000..74ed71bcf27 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1225YEE.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFO_1225YEE +RECORD_TITLE: (E)-1,2,3,3,3-Pentafluoropropene; 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$NAME: (E)-1,2,3,3,3-Pentafluoropropene +CH$NAME: HFO-1225yeE +CH$COMPOUND_CLASS: HFO +CH$FORMULA: C3HF5 +CH$EXACT_MASS: 131.99984 +CH$SMILES: C(=C(\C(F)(F)F)/F)\F +CH$IUPAC: InChI=1S/C3HF5/c4-1-2(5)3(6,7)8/h1H/b2-1+ +CH$LINK: CAS 5595-10-8 +CH$LINK: PUBCHEM CID:6329539 +AC$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 417 +PK$SPLASH: splash10-02ai-9600000000-d6bd57ecd08d33130044 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 49.99082 1 49.99626 108.77 CF2+ 1.00 + 50.99907 1 51.00408 98.29 HCF2+ 1.00 + 52.00271 1 52.00744 90.91 H[13C]F2+ 1.00 + 54.99346 1 54.99785 79.91 C3F+ 1.00 + 56.00109 1 56.00568 81.96 HC3F+ 1.00 + 61.99321 1 61.99626 49.16 C2F2+ 1.00 + 63.00150 1 63.00408 41.00 HC2F2+ 0.99 + 64.00448 1 64.00744 46.21 HC[13C]F2+ 1.00 + 68.99343 1 68.99466 17.84 CF3+ 1.00 + 69.99675 1 69.99802 18.08 [13C]F3+ 1.00 + 69.99675 2 70.00249 81.95 HCF3+ 1.00 + 73.99558 1 73.99626 9.16 C3F2+ 1.00 + 75.00391 1 75.00408 2.30 HC3F2+ 0.99 + 76.00762 1 76.00744 -2.40 HC2[13C]F2+ 1.00 + 80.99477 1 80.99466 -1.35 C2F3+ 1.00 + 82.00364 1 82.00249 -14.07 HC2F3+ 1.00 + 83.00731 1 83.00584 -17.70 HC[13C]F3+ 1.00 + 92.99738 1 92.99466 -29.24 C3F3+ 1.00 + 94.00409 1 93.99802 -64.62 C2[13C]F3+ 0.28 + 94.00409 2 94.00249 -17.06 HC3F3+ 1.00 + 99.99665 1 99.99306 -35.86 C2F4+ 1.00 + 111.99837 1 111.99306 -47.38 C3F4+ 1.00 + 113.00649 1 113.00089 -49.56 HC3F4+ 1.00 + 114.00953 1 114.00424 -46.37 HC2[13C]F4+ 1.00 + 130.99868 1 130.99147 -55.06 C3F5+ 1.00 + 132.00695 1 131.99482 -91.87 C2[13C]F5+ 0.03 + 132.00695 2 131.99929 -58.01 HC3F5+ 1.00 + 133.01002 1 133.00265 -55.43 HC2[13C]F5+ 1.00 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 23.98733 294.94 2 + 24.99540 459.05 4 + 30.98784 14768.72 143 + 35.99096 220.07 2 + 36.99446 318.06 3 + 38.95471 86.25 0 + 42.99084 1067.62 10 + 43.99848 4588.25 44 + 45.00296 59.77 0 + 49.99082 2565.09 24 + 50.99907 8944.88 87 + 52.00271 82.65 0 + 54.99346 988.20 9 + 56.00109 753.87 7 + 61.99321 1530.31 14 + 63.00150 14080.30 137 + 64.00448 188.31 1 + 68.99343 102518.30 999 + 69.99675 1041.41 10 + 73.99558 1393.99 13 + 75.00391 4330.70 42 + 76.00762 106.05 1 + 80.99477 778.27 7 + 82.00364 59911.01 583 + 83.00731 1227.47 11 + 92.99738 7281.50 70 + 94.00409 967.27 9 + 99.99665 691.12 6 + 111.99837 296.79 2 + 113.00649 84492.42 823 + 114.00953 2542.23 24 + 130.99868 2075.52 20 + 132.00695 63808.68 621 + 133.01002 1845.40 17 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1225YEZ.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1225YEZ.txt new file mode 100644 index 00000000000..a727d5267be --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1225YEZ.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFO_1225YEZ +RECORD_TITLE: 1,1,1,2,3-pentafluoropropeneZ; 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$NAME: 1,1,1,2,3-pentafluoropropeneZ +CH$NAME: HFO-1225yeZ +CH$COMPOUND_CLASS: HFO +CH$FORMULA: C3HF5 +CH$EXACT_MASS: 131.99984 +CH$SMILES: C(=C(C(F)(F)F)F)F +CH$IUPAC: InChI=1S/C3HF5/c4-1-2(5)3(6,7)8/h1H +CH$LINK: CAS 2252-83-7 +CH$LINK: PUBCHEM CID:111077 +AC$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 401 +PK$SPLASH: splash10-01q9-9500000000-8cd657219d4a1cc2d14d +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 50.99897 1 51.00408 100.25 HCF2+ 0.99 + 54.99372 1 54.99785 75.18 C3F+ 1.00 + 56.00119 1 56.00568 80.17 HC3F+ 1.00 + 61.99345 1 61.99626 45.29 C2F2+ 1.00 + 63.00158 1 63.00408 39.73 HC2F2+ 1.00 + 64.00437 1 64.00744 47.93 HC[13C]F2+ 1.00 + 68.99337 1 68.99466 18.71 CF3+ 1.00 + 69.99688 1 69.99802 16.23 [13C]F3+ 0.76 + 69.99688 2 70.00249 80.09 HCF3+ 1.00 + 73.99577 1 73.99626 6.59 C3F2+ 1.00 + 75.00352 1 75.00408 7.50 HC3F2+ 0.98 + 76.00635 1 76.00744 14.31 HC2[13C]F2+ 1.00 + 80.99523 1 80.99466 -7.03 C2F3+ 1.00 + 82.00358 1 82.00249 -13.34 HC2F3+ 1.00 + 83.00701 1 83.00584 -14.09 HC[13C]F3+ 1.00 + 92.99727 1 92.99466 -28.06 C3F3+ 1.00 + 94.00373 1 93.99802 -60.79 C2[13C]F3+ 0.40 + 94.00373 2 94.00249 -13.23 HC3F3+ 1.00 + 99.99702 1 99.99306 -39.56 C2F4+ 1.00 + 111.99821 1 111.99306 -45.95 C3F4+ 1.00 + 113.00646 1 112.99642 -88.85 C2[13C]F4+ 0.03 + 113.00646 2 113.00089 -49.30 HC3F4+ 1.00 + 114.00985 1 114.00424 -49.17 HC2[13C]F4+ 1.00 + 130.99870 1 130.99147 -55.21 C3F5+ 1.00 + 132.00688 1 131.99482 -91.34 C2[13C]F5+ 0.03 + 132.00688 2 131.99929 -57.48 HC3F5+ 1.00 + 133.00991 1 133.00265 -54.60 HC2[13C]F5+ 1.00 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 23.98708 241.52 3 + 24.99526 539.93 6 + 27.99474 1154.48 14 + 30.98780 16258.54 204 + 35.99044 229.66 2 + 36.99368 323.67 4 + 42.99123 1250.22 15 + 43.99862 4276.64 53 + 50.99897 10965.58 137 + 54.99372 1057.58 13 + 56.00119 803.69 10 + 61.99345 1566.76 19 + 63.00158 14177.86 178 + 64.00437 269.14 3 + 68.99337 77671.84 976 + 69.99688 1143.55 14 + 73.99577 1553.26 19 + 75.00352 3891.68 48 + 76.00635 65.85 0 + 80.99523 953.39 11 + 82.00358 79453.22 999 + 83.00701 1721.13 21 + 92.99727 10570.46 132 + 94.00373 942.56 11 + 99.99702 740.24 9 + 111.99821 2004.47 25 + 113.00646 70357.02 884 + 114.00985 2152.43 27 + 130.99870 2892.14 36 + 132.00688 69721.76 876 + 133.00991 2112.48 26 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1225ZC.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1225ZC.txt new file mode 100644 index 00000000000..7ee16db2e68 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1225ZC.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFO_1225ZC +RECORD_TITLE: 1,1,3,3,3-Pentafluoro-1-propene; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.12.10 +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$NAME: 1,1,3,3,3-Pentafluoro-1-propene +CH$NAME: HFO-1225zc +CH$NAME: Ms_Luthien +CH$COMPOUND_CLASS: HFO +CH$FORMULA: C3HF5 +CH$EXACT_MASS: 131.99984 +CH$SMILES: C(=C(F)F)C(F)(F)F +CH$IUPAC: InChI=1S/C3HF5/c4-2(5)1-3(6,7)8/h1H +CH$LINK: CAS 690-27-7 +CH$LINK: PUBCHEM CID:69647 +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$CHROMATOGRAPHY: KOVATS_RTI 394 +PK$SPLASH: splash10-03yi-9700000000-95c6c6ace0e072130970 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 32.00481 1 32.00568 27.17 HCF+ 1.00 + 37.01278 1 37.00728 -148.69 HC3+ 0.97 + 56.01380 1 56.00568 -144.97 HC3F+ 1.00 + 62.00339 1 61.99626 -115.03 C2F2+ 1.00 + 63.01104 1 63.00408 -110.41 HC2F2+ 1.00 + 64.01385 1 64.00744 -100.17 HC[13C]F2+ 1.00 + 69.00061 1 68.99466 -86.22 CF3+ 1.00 + 70.00336 1 69.99802 -76.34 [13C]F3+ 1.00 + 70.00336 2 70.00249 -12.49 HCF3+ 1.00 + 74.00043 1 73.99626 -56.38 C3F2+ 1.00 + 75.00804 1 74.99961 -112.35 C2[13C]F2+ 0.06 + 75.00804 2 75.00408 -52.76 HC3F2+ 1.00 + 76.01093 1 76.00744 -45.95 HC2[13C]F2+ 1.00 + 80.99835 1 80.99466 -45.55 C2F3+ 1.00 + 82.00591 1 82.00249 -41.75 HC2F3+ 1.00 + 83.00965 1 83.00584 -45.89 HC[13C]F3+ 1.00 + 92.99549 1 92.99466 -8.92 C3F3+ 1.00 + 94.00107 1 93.99802 -32.49 C2[13C]F3+ 0.51 + 94.00107 2 94.00249 15.06 HC3F3+ 0.97 + 99.99233 1 99.99306 7.34 C2F4+ 1.00 + 111.99155 1 111.99306 13.52 C3F4+ 1.00 + 112.99972 1 112.99642 -29.21 C2[13C]F4+ 0.03 + 112.99972 2 113.00089 10.35 HC3F4+ 1.00 + 114.00266 1 114.00424 13.89 HC2[13C]F4+ 1.00 + 115.00700 1 115.00760 5.21 HC[13C]2F4+ 1.00 + 130.98924 1 130.99147 17.00 C3F5+ 1.00 + 131.99754 1 131.99929 13.27 HC3F5+ 1.00 + 133.00064 1 133.00265 15.09 HC2[13C]F5+ 1.00 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 24.01605 559.97 3 + 25.02369 986.24 5 + 31.01315 27495.26 153 + 32.00481 2950.43 16 + 36.01336 291.17 1 + 37.01278 1220.67 6 + 43.01030 2213.09 12 + 44.01669 11247.93 62 + 45.02046 193.69 1 + 47.01235 1709.13 9 + 50.00602 6850.61 38 + 51.01425 11150.64 62 + 52.01765 128.56 0 + 55.00647 1878.87 10 + 56.01380 845.48 4 + 57.01183 108.68 0 + 62.00339 1489.09 8 + 63.01104 18661.73 103 + 64.01385 382.74 2 + 69.00061 126981.28 706 + 70.00336 1346.70 7 + 74.00043 3053.71 17 + 75.00804 4182.74 23 + 76.01093 120.92 0 + 80.99835 1193.62 6 + 82.00591 42039.89 234 + 83.00965 899.50 5 + 92.99549 19314.15 107 + 94.00107 1312.63 7 + 99.99233 45.69 0 + 111.99155 2374.65 13 + 112.99972 179441.89 999 + 114.00266 5295.53 29 + 115.00700 39.82 0 + 130.98924 345.20 1 + 131.99754 68217.44 379 + 133.00064 2037.86 11 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1234YF.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1234YF.txt new file mode 100644 index 00000000000..4b305e453da --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1234YF.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFO_1234YF +RECORD_TITLE: 2,3,3,3-Tetrafluoropropene; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: 2,3,3,3-Tetrafluoropropene +CH$NAME: HFO-1234yf +CH$COMPOUND_CLASS: HFO +CH$FORMULA: C3H2F4 +CH$EXACT_MASS: 114.00926 +CH$SMILES: C=C(C(F)(F)F)F +CH$IUPAC: InChI=1S/C3H2F4/c1-2(4)3(5,6)7/h1H2 +CH$LINK: CAS 754-12-1 +CH$LINK: PUBCHEM CID:2776731 +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$CHROMATOGRAPHY: KOVATS_RTI 387 +PK$SPLASH: splash10-03xr-9300000000-273e7ab24bbb5c78b75e +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 45.01283 1 45.01350 14.99 H2C2F+ 0.98 + 51.00434 1 51.00408 -5.04 HCF2+ 1.00 + 64.01073 1 64.01191 18.40 H2C2F2+ 0.98 + 69.99615 1 70.00249 90.52 HCF3+ 1.00 + 73.99619 1 73.99626 0.92 C3F2+ 1.00 + 75.00333 1 75.00408 10.04 HC3F2+ 1.00 + 76.01188 1 76.01191 0.37 H2C3F2+ 1.00 + 94.00163 1 94.00249 9.11 HC3F3+ 1.00 + 95.00870 1 95.01031 16.96 H2C3F3+ 1.00 + 96.01121 1 96.01367 25.58 H2C2[13C]F3+ 1.00 + 112.99943 1 113.00089 12.91 HC3F4+ 1.00 + 114.00729 1 114.00424 -26.72 HC2[13C]F4+ 0.04 + 114.00729 2 114.00871 12.49 H2C3F4+ 0.99 + 115.00961 1 115.01207 21.38 H2C2[13C]F4+ 1.00 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 45.01283 1974.23 280 + 51.00434 197.14 27 + 64.01073 5056.09 717 + 68.99346 7035.05 999 + 69.99615 101.05 14 + 73.99619 76.22 10 + 75.00333 770.51 109 + 76.01188 35.03 4 + 94.00163 193.99 27 + 95.00870 2798.87 397 + 96.01121 83.31 11 + 112.99943 1676.88 238 + 114.00729 5263.60 747 + 115.00961 118.43 16 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1234ZEE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1234ZEE.txt new file mode 100644 index 00000000000..7bce612e3bf --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1234ZEE.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFO_1234ZEE +RECORD_TITLE: (E)-1,3,3,3-tetrafluoroprop-1-ene; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: (E)-1,3,3,3-tetrafluoroprop-1-ene +CH$NAME: HFO-1234zeE +CH$COMPOUND_CLASS: HFO +CH$FORMULA: C3H2F4 +CH$EXACT_MASS: 114.00926 +CH$SMILES: C(=C/F)\C(F)(F)F +CH$IUPAC: InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1+ +CH$LINK: CAS 29118-24-9 +CH$LINK: PUBCHEM CID:5708720 +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$CHROMATOGRAPHY: KOVATS_RTI 416 +PK$SPLASH: splash10-03xs-9400000000-27405406b8603c263946 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99766 1 30.99785 6.28 CF+ 1.00 + 33.01318 1 33.01350 9.83 H2CF+ 1.00 + 45.01262 1 45.01350 19.65 H2C2F+ 1.00 + 51.00379 1 51.00408 5.74 HCF2+ 1.00 + 54.99955 1 54.99785 -30.83 C3F+ 1.00 + 56.00553 1 56.00568 2.67 HC3F+ 1.00 + 69.99770 1 70.00249 68.37 HCF3+ 1.00 + 73.99573 1 73.99626 7.13 C3F2+ 1.00 + 75.00234 1 75.00408 23.24 HC3F2+ 1.00 + 76.00874 1 76.01191 41.68 H2C3F2+ 1.00 + 83.00812 1 83.01031 26.39 H2C2F3+ 1.00 + 92.99298 1 92.99466 18.08 C3F3+ 1.00 + 94.00002 1 94.00249 26.23 HC3F3+ 1.00 + 95.00905 1 95.01031 13.27 H2C3F3+ 1.00 + 96.01423 1 96.01367 -5.88 H2C2[13C]F3+ 1.00 + 100.99835 1 101.00089 25.14 HC2F4+ 1.00 + 112.99915 1 113.00089 15.39 HC3F4+ 0.97 + 114.00731 1 114.00871 12.32 H2C3F4+ 0.99 + 115.01060 1 115.01207 12.77 H2C2[13C]F4+ 1.00 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 30.99766 1138.97 74 + 33.01318 283.32 18 + 45.01262 1250.64 82 + 49.99188 802.55 52 + 51.00379 2352.80 154 + 54.99955 150.16 9 + 56.00553 149.28 9 + 68.99344 15193.86 999 + 69.99770 145.52 9 + 73.99573 176.43 11 + 75.00234 1784.65 117 + 76.00874 115.92 7 + 83.00812 769.17 50 + 92.99298 829.03 54 + 94.00002 380.41 25 + 95.00905 9165.35 602 + 96.01423 286.66 18 + 100.99835 76.40 5 + 112.99915 6887.90 452 + 114.00731 10192.15 670 + 115.01060 281.87 18 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1234ZEZ.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1234ZEZ.txt new file mode 100644 index 00000000000..9fbe206886a --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1234ZEZ.txt @@ -0,0 +1,135 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFO_1234ZEZ +RECORD_TITLE: (Z)-1,3,3,3-tetrafluoropropene; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.19 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: (Z)-1,3,3,3-tetrafluoropropene +CH$NAME: HFO-1234zeZ +CH$COMPOUND_CLASS: HFO +CH$FORMULA: C3H2F4 +CH$EXACT_MASS: 114.00926 +CH$SMILES: C(=C\F)\C(F)(F)F +CH$IUPAC: InChI=1S/C3H2F4/c4-2-1-3(5,6)7/h1-2H/b2-1- +CH$LINK: CAS 29118-25-0 +CH$LINK: PUBCHEM CID:11116025 +SP$LINK: MC18-001 240403.1435.tank.5 +AC$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 495 +PK$SPLASH: splash10-03xs-9200000000-757ffd093993b97a8320 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 21.01274 1 0.00000 0.00 - 1.00 + 23.99959 1 23.99945 -5.77 C2+ 1.00 + 25.00742 1 25.00728 -5.74 HC2+ 0.98 + 26.01533 1 26.01510 -8.78 H2C2+ 1.00 + 27.01974 1 27.01846 -47.51 H2C[13C]+ 1.00 + 29.03908 1 0.00000 0.00 - 1.00 + 30.99831 1 30.99785 -14.69 CF+ 0.99 + 33.01414 1 33.01350 -19.24 H2CF+ 0.99 + 35.99925 1 35.99945 5.60 C3+ 1.00 + 37.00621 1 37.00728 28.82 HC3+ 0.97 + 37.50151 1 0.00000 0.00 - 1.00 + 38.00789 1 0.00000 0.00 - 1.00 + 38.96309 1 0.00000 0.00 - 1.00 + 42.99836 1 42.99785 -11.75 C2F+ 0.98 + 44.00531 1 44.00568 8.40 HC2F+ 0.98 + 45.01384 1 45.01350 -7.45 H2C2F+ 1.00 + 46.01712 1 46.01686 -5.66 H2C[13C]F+ 1.00 + 47.00157 1 0.00000 0.00 - 1.00 + 47.50528 1 0.00000 0.00 - 1.00 + 48.00784 1 0.00000 0.00 - 1.00 + 49.99607 1 49.99626 3.76 CF2+ 0.99 + 51.00440 1 51.00408 -6.22 HCF2+ 1.00 + 52.00777 1 52.00744 -6.39 H[13C]F2+ 1.00 + 54.99784 1 54.99785 0.27 C3F+ 0.97 + 56.00534 1 56.00568 6.06 HC3F+ 0.97 + 57.01282 1 57.01350 12.01 H2C3F+ 0.97 + 61.99595 1 61.99626 4.96 C2F2+ 1.00 + 63.00397 1 63.00408 1.79 HC2F2+ 0.98 + 64.01222 1 64.01191 -4.88 H2C2F2+ 1.00 + 65.01535 1 65.01526 -1.34 H2C[13C]F2+ 1.00 + 68.99473 1 68.99466 -1.00 CF3+ 1.00 + 69.99804 1 69.99802 -0.35 [13C]F3+ 1.00 + 73.99587 1 73.99626 5.24 C3F2+ 0.97 + 75.00372 1 75.00408 4.84 HC3F2+ 1.00 + 76.00961 1 76.00744 -28.58 HC2[13C]F2+ 0.49 + 76.00961 2 76.01191 30.23 H2C3F2+ 0.97 + 80.99696 1 80.99466 -28.39 C2F3+ 1.00 + 82.00220 1 82.00249 3.49 HC2F3+ 1.00 + 83.01042 1 83.01031 -1.31 H2C2F3+ 1.00 + 92.99443 1 92.99466 2.48 C3F3+ 0.97 + 94.00184 1 94.00249 6.87 HC3F3+ 0.97 + 95.01013 1 95.01031 1.90 H2C3F3+ 1.00 + 96.01342 1 96.01367 2.56 H2C2[13C]F3+ 1.00 + 111.99396 1 111.99306 -8.00 C3F4+ 1.00 + 113.00154 1 113.00089 -5.76 HC3F4+ 0.97 + 114.00946 1 114.00871 -6.54 H2C3F4+ 1.00 + 115.01280 1 115.01207 -6.36 H2C2[13C]F4+ 1.00 + 115.01280 2 115.01499 19.05 H[2H]C3F4+ 0.01 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 21.01274 43.58 0 + 23.99959 641.35 2 + 25.00742 2816.31 12 + 26.01533 16231.66 74 + 27.01974 329.74 1 + 29.03908 25.64 0 + 30.99831 30657.41 141 + 33.01414 2458.27 11 + 35.99925 659.33 3 + 37.00621 1440.80 6 + 37.50151 103.88 0 + 38.00789 884.33 4 + 38.96309 160.85 0 + 42.99836 1123.75 5 + 44.00531 16382.98 75 + 45.01384 33078.32 152 + 46.01712 665.20 3 + 47.00157 97.61 0 + 47.50528 2174.14 10 + 48.00784 38.18 0 + 49.99607 6453.49 29 + 51.00440 29501.59 136 + 52.00777 252.78 1 + 54.99784 2837.60 13 + 56.00534 3541.59 16 + 57.01282 1132.97 5 + 61.99595 398.84 1 + 63.00397 4896.49 22 + 64.01222 128583.02 593 + 65.01535 2667.00 12 + 68.99473 216447.78 999 + 69.99804 2172.66 10 + 73.99587 2554.81 11 + 75.00372 29152.57 134 + 76.00961 2065.32 9 + 80.99696 22.46 0 + 82.00220 727.40 3 + 83.01042 40.20 0 + 92.99443 7901.31 36 + 94.00184 4769.61 22 + 95.01013 144361.52 666 + 96.01342 4376.94 20 + 111.99396 44.13 0 + 113.00154 70200.42 324 + 114.00946 138456.16 639 + 115.01280 4151.53 19 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1243ZF.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1243ZF.txt new file mode 100644 index 00000000000..1b4109ba414 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1243ZF.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFO_1243ZF +RECORD_TITLE: 3,3,3-Trifluoropropene; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.19 +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$NAME: 3,3,3-Trifluoropropene +CH$NAME: HFO-1243zf +CH$COMPOUND_CLASS: HFO +CH$FORMULA: C3H3F3 +CH$EXACT_MASS: 96.01868 +CH$SMILES: C=CC(F)(F)F +CH$IUPAC: InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2 +CH$LINK: CAS 677-21-4 +CH$LINK: PUBCHEM CID:12672 +SP$LINK: MC-2025A 250318.1519.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$CHROMATOGRAPHY: KOVATS_RTI 407 +PK$SPLASH: splash10-0002-9000000000-992aa237ae114f094560 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 23.99964 1 23.99945 -7.86 C2+ 1.00 + 24.97631 1 0.00000 0.00 - 1.00 + 25.00724 1 25.00728 1.46 HC2+ 0.98 + 26.01531 1 26.01510 -8.02 H2C2+ 0.98 + 27.02323 1 27.02293 -11.23 H3C2+ 0.98 + 30.99833 1 30.99785 -15.34 CF+ 0.99 + 33.01396 1 33.01350 -13.79 H2CF+ 1.00 + 36.00022 1 35.99945 -21.35 C3+ 0.97 + 37.00753 1 37.00728 -6.85 HC3+ 1.00 + 38.01394 1 38.01063 -87.04 HC2[13C]+ 0.10 + 38.01394 2 38.01510 30.55 H2C3+ 1.00 + 38.51047 1 0.00000 0.00 - 1.00 + 39.02198 1 39.01846 -90.30 H2C2[13C]+ 0.20 + 39.02198 2 39.02293 24.26 H3C3+ 1.00 + 42.99945 1 42.99785 -37.10 C2F+ 1.00 + 44.00478 1 44.00568 20.44 HC2F+ 0.98 + 45.01410 1 45.01350 -13.23 H2C2F+ 0.98 + 46.02210 1 46.02133 -16.74 H3C2F+ 1.00 + 46.99212 1 0.00000 0.00 - 1.00 + 47.02569 1 47.02468 -21.38 H3C[13C]F+ 1.00 + 49.99624 1 49.99626 0.35 CF2+ 0.99 + 51.00473 1 51.00408 -12.69 HCF2+ 1.00 + 52.00706 1 52.00744 7.26 H[13C]F2+ 0.57 + 54.99841 1 54.99785 -10.10 C3F+ 0.97 + 56.00584 1 56.00568 -2.86 HC3F+ 0.97 + 57.01362 1 57.01350 -2.02 H2C3F+ 1.00 + 58.02102 1 58.01686 -71.71 H2C2[13C]F+ 0.41 + 58.02102 2 58.02133 5.34 H3C3F+ 1.00 + 61.99608 1 61.99626 2.87 C2F2+ 1.00 + 63.00433 1 63.00408 -3.92 HC2F2+ 0.98 + 64.01224 1 64.01191 -5.19 H2C2F2+ 1.00 + 65.02005 1 65.01973 -4.88 H3C2F2+ 1.00 + 68.99511 1 68.99466 -6.51 CF3+ 1.00 + 69.99844 1 69.99802 -6.06 [13C]F3+ 1.00 + 73.99751 1 73.99626 -16.92 C3F2+ 0.97 + 75.00440 1 75.00408 -4.23 HC3F2+ 0.97 + 76.01185 1 76.01191 0.76 H2C3F2+ 0.97 + 77.02002 1 77.01973 -3.73 H3C3F2+ 1.00 + 78.02318 1 78.02309 -1.18 H3C2[13C]F2+ 1.00 + 78.02318 2 78.02601 36.27 H2[2H]C3F2+ 0.01 + 82.00349 1 82.00249 -12.24 HC2F3+ 1.00 + 92.99513 1 92.99466 -5.04 C3F3+ 0.97 + 94.00320 1 94.00249 -7.60 HC3F3+ 1.00 + 95.01103 1 0.00000 0.00 - 1.00 + 96.01871 1 96.01814 -5.98 H3C3F3+ 1.00 + 97.02197 1 97.02149 -4.94 H3C2[13C]F3+ 1.00 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 23.99964 322.97 1 + 24.97631 35.21 0 + 25.00724 2149.31 13 + 26.01531 12875.50 78 + 27.02323 44973.34 273 + 30.99833 11347.83 68 + 33.01396 707.08 4 + 36.00022 509.37 3 + 37.00753 1396.09 8 + 38.01394 688.25 4 + 38.51047 1167.62 7 + 39.02198 132.53 0 + 42.99945 238.53 1 + 44.00478 1145.67 6 + 45.01410 4129.94 25 + 46.02210 28969.32 176 + 46.99212 15.80 0 + 47.02569 638.64 3 + 49.99624 4760.92 28 + 51.00473 37802.19 229 + 52.00706 744.62 4 + 54.99841 1751.71 10 + 56.00584 2856.82 17 + 57.01362 2047.73 12 + 58.02102 176.42 1 + 61.99608 41.27 0 + 63.00433 748.53 4 + 64.01224 355.89 2 + 65.02005 297.49 1 + 68.99511 48528.97 295 + 69.99844 505.31 3 + 73.99751 1107.68 6 + 75.00440 25787.64 156 + 76.01185 10188.15 61 + 77.02002 74971.33 455 + 78.02318 2450.10 14 + 82.00349 84.92 0 + 92.99513 1409.11 8 + 94.00320 388.00 2 + 95.01103 164300.34 999 + 96.01871 144951.14 881 + 97.02197 4444.98 27 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1336MZZE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1336MZZE.txt new file mode 100644 index 00000000000..52d8ecfbd94 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1336MZZE.txt @@ -0,0 +1,144 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFO_1336MZZE +RECORD_TITLE: trans-1,1,1,4,4,4-hexafluoro-2-butene; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: trans-1,1,1,4,4,4-hexafluoro-2-butene +CH$NAME: HFO-1336mzzE +CH$COMPOUND_CLASS: HFO +CH$FORMULA: C4H2F6 +CH$EXACT_MASS: 164.00607 +CH$SMILES: C(=C/C(F)(F)F)\C(F)(F)F +CH$IUPAC: InChI=1S/C4H2F6/c5-3(6,7)1-2-4(8,9)10/h1-2H/b2-1+ +CH$LINK: CAS 66711-86-2 +CH$LINK: PUBCHEM CID:5708528 +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$CHROMATOGRAPHY: KOVATS_RTI 481 +PK$SPLASH: splash10-0002-9400000000-04a9d5c0d59338d9e8f7 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 42.98990 1 42.99785 185.03 C2F+ 1.00 + 54.99063 1 54.99785 131.38 C3F+ 1.00 + 55.99849 1 56.00121 48.56 C2[13C]F+ 0.04 + 55.99849 2 56.00568 128.39 HC3F+ 1.00 + 57.00622 1 57.00903 49.37 HC2[13C]F+ 0.08 + 57.00622 2 57.01350 127.79 H2C3F+ 0.97 + 61.98915 1 61.99626 114.66 C2F2+ 1.00 + 62.99818 1 63.00408 93.70 HC2F2+ 1.00 + 64.00556 1 64.00744 29.34 HC[13C]F2+ 0.03 + 64.00556 2 64.01191 99.18 H2C2F2+ 0.98 + 67.99954 1 68.00568 90.29 HC4F+ 1.00 + 68.98938 1 68.99466 76.55 CF3+ 1.00 + 69.99260 1 69.99802 77.38 [13C]F3+ 1.00 + 69.99260 2 70.00249 141.24 HCF3+ 1.00 + 73.99098 1 73.99626 71.33 C3F2+ 1.00 + 74.99942 1 74.99961 2.57 C2[13C]F2+ 0.03 + 74.99942 2 75.00408 62.17 HC3F2+ 1.00 + 76.00696 1 76.00744 6.28 HC2[13C]F2+ 0.15 + 76.00696 2 76.01191 65.10 H2C3F2+ 0.99 + 77.01076 1 77.01526 58.47 H2C2[13C]F2+ 1.00 + 81.99866 1 82.00249 46.66 HC2F3+ 1.00 + 85.99200 1 85.99626 49.51 C4F2+ 1.00 + 92.99219 1 92.99466 26.57 C3F3+ 1.00 + 93.99983 1 93.99802 -19.30 C2[13C]F3+ 0.09 + 93.99983 2 94.00249 28.25 HC3F3+ 1.00 + 95.00805 1 95.00584 -23.25 HC2[13C]F3+ 0.03 + 95.00805 2 95.01031 23.80 H2C3F3+ 1.00 + 96.01133 1 96.01367 24.33 H2C2[13C]F3+ 1.00 + 96.01133 2 96.01659 54.76 H[2H]C3F3+ 0.01 + 99.99048 1 99.99306 25.84 C2F4+ 1.00 + 104.99279 1 104.99466 17.82 C4F3+ 1.00 + 106.00132 1 106.00249 11.00 HC4F3+ 1.00 + 111.99047 1 111.99306 23.16 C3F4+ 1.00 + 113.00032 1 113.00089 5.04 HC3F4+ 1.00 + 114.00674 1 114.00424 -21.89 HC2[13C]F4+ 0.31 + 114.00674 2 114.00871 17.32 H2C3F4+ 0.97 + 123.99265 1 123.99306 3.34 C4F4+ 1.00 + 125.00046 1 125.00089 3.43 HC4F4+ 1.00 + 126.00851 1 126.00871 1.62 H2C4F4+ 0.96 + 142.98747 1 142.99147 27.96 C4F5+ 1.00 + 144.00186 1 143.99929 -17.83 HC4F5+ 1.00 + 145.00719 1 145.00712 -0.50 H2C4F5+ 0.99 + 146.01092 1 146.01047 -3.07 H2C3[13C]F5+ 1.00 + 162.99786 1 162.99770 -1.01 HC4F6+ 1.00 + 164.00564 1 164.00552 -0.73 H2C4F6+ 1.00 + 165.00951 1 165.00888 -3.85 H2C3[13C]F6+ 1.00 +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. + 24.99454 239.43 2 + 26.00263 1579.79 14 + 30.98655 5176.74 48 + 35.98843 89.01 0 + 36.99698 548.18 5 + 38.00488 227.60 2 + 42.98990 76.19 0 + 43.99502 557.33 5 + 45.00493 1067.06 10 + 49.98793 1812.76 17 + 50.99634 3991.71 37 + 54.99063 742.37 6 + 55.99849 1953.90 18 + 57.00622 1491.56 14 + 61.98915 32.73 0 + 62.99818 1072.06 10 + 64.00556 2245.88 21 + 67.99954 26.26 0 + 68.98938 51204.79 480 + 69.99260 521.51 4 + 73.99098 1065.44 10 + 74.03692 79.07 0 + 74.99942 20607.09 193 + 76.00696 5817.60 54 + 77.01076 119.89 1 + 81.99866 425.45 3 + 85.99200 57.11 0 + 92.99219 2255.33 21 + 93.99983 1207.14 11 + 94.05350 96.64 0 + 95.00805 106385.86 999 + 96.01133 3273.65 30 + 96.06554 340.57 3 + 99.99048 210.20 1 + 100.04661 23.15 0 + 104.99279 50.04 0 + 106.00132 97.69 0 + 111.99047 65.22 0 + 113.00032 7017.14 65 + 113.06387 939.85 8 + 114.00674 828.72 7 + 114.07000 81.75 0 + 123.99265 346.43 3 + 125.00046 355.36 3 + 125.06922 63.00 0 + 126.00851 1237.31 11 + 126.07989 160.23 1 + 142.98747 73.20 0 + 144.00186 107.22 1 + 145.00719 58540.97 549 + 145.09007 8959.25 84 + 146.01092 2360.85 22 + 146.09431 351.80 3 + 162.99786 364.39 3 + 164.00564 19033.86 178 + 164.10015 2948.93 27 + 165.00951 779.76 7 + 165.10586 137.20 1 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1336MZZZ.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1336MZZZ.txt new file mode 100644 index 00000000000..d972b3a73a9 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__HFO_1336MZZZ.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__HFO_1336MZZZ +RECORD_TITLE: cis-1,1,1,4,4,4-hexafluoro-2-butene; 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: cis-1,1,1,4,4,4-hexafluoro-2-butene +CH$NAME: HFO-1336mzzZ +CH$COMPOUND_CLASS: HFO +CH$FORMULA: C4H2F6 +CH$EXACT_MASS: 164.00607 +CH$SMILES: C(=C\C(F)(F)F)\C(F)(F)F +CH$IUPAC: InChI=1S/C4H2F6/c5-3(6,7)1-2-4(8,9)10/h1-2H/b2-1- +CH$LINK: CAS 692-49-9 +CH$LINK: PUBCHEM CID:52991879 +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$CHROMATOGRAPHY: KOVATS_RTI 579 +PK$SPLASH: splash10-0002-9300000000-f130259a2a4bf9d7d0a5 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 45.00634 1 45.01350 159.19 H2C2F+ 1.00 + 49.98976 1 49.99626 129.98 CF2+ 1.00 + 50.99837 1 51.00408 112.02 HCF2+ 0.99 + 54.99223 1 54.99785 102.28 C3F+ 1.00 + 56.00027 1 56.00568 96.60 HC3F+ 1.00 + 57.00827 1 57.00903 13.41 HC2[13C]F+ 0.07 + 57.00827 2 57.01350 91.82 H2C3F+ 0.97 + 61.99508 1 61.99626 19.00 C2F2+ 1.00 + 63.00042 1 63.00408 58.14 HC2F2+ 1.00 + 64.00845 1 64.01191 54.02 H2C2F2+ 0.98 + 68.99194 1 68.99466 39.44 CF3+ 1.00 + 69.99505 1 69.99802 42.37 [13C]F3+ 1.00 + 69.99505 2 70.00249 106.24 HCF3+ 1.00 + 73.99453 1 73.99626 23.35 C3F2+ 1.00 + 75.00199 1 74.99961 -31.70 C2[13C]F2+ 0.03 + 75.00199 2 75.00408 27.90 HC3F2+ 1.00 + 76.00982 1 76.00744 -31.34 HC2[13C]F2+ 0.11 + 76.00982 2 76.01191 27.47 H2C3F2+ 0.99 + 77.01439 1 77.01526 11.33 H2C2[13C]F2+ 1.00 + 82.00123 1 82.00249 15.32 HC2F3+ 1.00 + 85.99545 1 85.99626 9.39 C4F2+ 1.00 + 92.99533 1 92.99466 -7.19 C3F3+ 1.00 + 94.00274 1 93.99802 -50.26 C2[13C]F3+ 0.09 + 94.00274 2 94.00249 -2.70 HC3F3+ 1.00 + 95.01130 1 95.00584 -57.46 HC2[13C]F3+ 0.03 + 95.01130 2 95.01031 -10.41 H2C3F3+ 1.00 + 96.01469 1 96.01367 -10.67 H2C2[13C]F3+ 1.00 + 96.01469 2 96.01659 19.76 H[2H]C3F3+ 0.01 + 99.99410 1 99.99306 -10.36 C2F4+ 1.00 + 106.00262 1 106.00249 -1.26 HC4F3+ 1.00 + 111.99591 1 111.99306 -25.41 C3F4+ 1.00 + 113.00381 1 113.00089 -25.85 HC3F4+ 1.00 + 114.01067 1 114.00424 -56.36 HC2[13C]F4+ 0.30 + 114.01067 2 114.00871 -17.16 H2C3F4+ 1.00 + 123.99528 1 123.99306 -17.87 C4F4+ 1.00 + 125.00333 1 125.00089 -19.53 HC4F4+ 1.00 + 126.01216 1 126.00871 -27.35 H2C4F4+ 0.96 + 144.00515 1 143.99929 -40.68 HC4F5+ 1.00 + 145.01145 1 145.00712 -29.88 H2C4F5+ 0.99 + 146.01426 1 146.01047 -25.94 H2C3[13C]F5+ 1.00 + 163.00291 1 162.99770 -31.99 HC4F6+ 1.00 + 164.01016 1 164.00552 -28.29 H2C4F6+ 0.99 + 165.01331 1 165.00888 -26.87 H2C3[13C]F6+ 1.00 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 19.97460 31.98 0 + 23.98743 30.96 0 + 24.99512 273.99 1 + 26.00330 1767.71 10 + 30.95255 130.81 0 + 30.98750 7036.23 42 + 33.00394 114.93 0 + 35.98991 110.57 0 + 36.99834 704.43 4 + 38.00604 375.61 2 + 43.98664 294.80 1 + 45.00634 1099.67 6 + 49.98976 2731.92 16 + 50.99837 5206.69 31 + 54.99223 912.94 5 + 56.00027 2497.95 15 + 57.00827 2227.91 13 + 61.99508 77.41 0 + 63.00042 1319.79 7 + 64.00845 2084.19 12 + 68.99194 66787.95 401 + 69.99505 702.94 4 + 73.99453 1133.71 6 + 75.00199 24765.34 148 + 76.00982 9920.76 59 + 77.01439 256.38 1 + 82.00123 459.63 2 + 85.99545 32.30 0 + 92.99533 2162.84 13 + 94.00274 1133.61 6 + 95.01130 166141.34 999 + 96.01469 5277.83 31 + 99.99410 369.78 2 + 106.00262 72.33 0 + 111.99591 162.17 0 + 113.00381 6135.13 36 + 114.01067 749.49 4 + 123.99528 373.24 2 + 125.00333 617.29 3 + 126.01216 1808.40 10 + 144.00515 134.33 0 + 145.01145 76427.95 459 + 146.01426 3056.22 18 + 163.00291 364.07 2 + 164.01016 18570.71 111 + 164.09552 1865.94 11 + 165.01331 674.25 4 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__H_1202.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__H_1202.txt new file mode 100644 index 00000000000..d3de562045d --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__H_1202.txt @@ -0,0 +1,183 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__H_1202 +RECORD_TITLE: Dibromodifluoromethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.16 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: Dibromodifluoromethane +CH$NAME: H-1202 +CH$COMPOUND_CLASS: Halon +CH$FORMULA: CBr2F2 +CH$EXACT_MASS: 207.83348 +CH$SMILES: C(F)(F)(Br)Br +CH$IUPAC: InChI=1S/CBr2F2/c2-1(3,4)5 +CH$LINK: CAS 75-61-6 +CH$LINK: PUBCHEM CID:6382 +SP$LINK: HCP-004Carba 240504.1429.tank.11 +AC$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 491 +PK$SPLASH: splash10-0059-1900000000-2444ee2c1878c370a26b +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 18.99766 1 18.99785 10.24 F+ 1.00 + 20.01280 1 0.00000 0.00 - 1.00 + 30.99843 1 30.99785 -18.56 CF+ 0.99 + 39.45937 1 0.00000 0.00 - 1.00 + 40.45835 1 0.00000 0.00 - 1.00 + 43.99006 1 0.00000 0.00 - 1.00 + 46.45870 1 0.00000 0.00 - 1.00 + 46.99322 1 0.00000 0.00 - 1.00 + 49.99679 1 49.99626 -10.65 CF2+ 1.00 + 51.00045 1 50.99961 -16.42 [13C]F2+ 1.00 + 58.04233 1 0.00000 0.00 - 1.00 + 63.96178 1 0.00000 0.00 - 1.00 + 64.45712 1 0.00000 0.00 - 1.00 + 65.45599 1 0.00000 0.00 - 1.00 + 65.99125 1 0.00000 0.00 - 1.00 + 78.91751 1 78.91779 3.54 Br+ 1.00 + 79.92583 1 0.00000 0.00 - 1.00 + 80.91542 1 80.91574 3.97 [81Br]+ 0.99 + 81.92417 1 0.00000 0.00 - 1.00 + 84.91798 1 0.00000 0.00 - 1.00 + 84.96524 1 0.00000 0.00 - 1.00 + 85.91736 1 0.00000 0.00 - 1.00 + 86.91604 1 0.00000 0.00 - 1.00 + 90.91751 1 90.91779 3.07 CBr+ 1.00 + 91.91977 1 91.92114 14.95 [13C]Br+ 1.00 + 92.91541 1 92.91574 3.56 C[81Br]+ 0.99 + 93.91908 1 93.91910 0.17 [13C][81Br]+ 1.00 + 94.41736 1 0.00000 0.00 - 1.00 + 95.41631 1 0.00000 0.00 - 1.00 + 96.41557 1 0.00000 0.00 - 1.00 + 97.91598 1 97.91619 2.17 FBr+ 1.00 + 99.91449 1 99.91414 -3.46 F[81Br]+ 0.96 + 108.90942 1 0.00000 0.00 - 1.00 + 109.91639 1 109.91619 -1.80 CFBr+ 1.00 + 110.92020 1 110.91955 -5.89 [13C]FBr+ 1.00 + 111.91443 1 111.91414 -2.55 CF[81Br]+ 0.99 + 112.91729 1 112.91750 1.85 [13C]F[81Br]+ 1.00 + 125.91211 1 0.00000 0.00 - 1.00 + 127.91029 1 0.00000 0.00 - 1.00 + 128.37623 1 0.00000 0.00 - 1.00 + 128.43419 1 0.00000 0.00 - 1.00 + 128.91570 1 0.00000 0.00 - 1.00 + 129.16723 1 0.00000 0.00 - 1.00 + 129.91858 1 0.00000 0.00 - 1.00 + 130.91370 1 0.00000 0.00 - 1.00 + 131.91675 1 0.00000 0.00 - 1.00 + 157.83702 1 157.83613 -5.66 Br2+ 1.00 + 159.83532 1 159.83408 -7.77 Br[81Br]+ 0.99 + 161.83303 1 161.83203 -6.17 [81Br]2+ 0.98 + 169.83710 1 169.83613 -5.73 CBr2+ 0.98 + 171.83526 1 171.83408 -6.87 CBr[81Br]+ 0.98 + 173.83319 1 173.83203 -6.67 C[81Br]2+ 1.00 + 173.91719 1 0.00000 0.00 - 1.00 + 188.83655 1 0.00000 0.00 - 1.00 + 189.83912 1 0.00000 0.00 - 1.00 + 189.93566 1 0.00000 0.00 - 1.00 + 190.83475 1 0.00000 0.00 - 1.00 + 191.83721 1 0.00000 0.00 - 1.00 + 191.93364 1 0.00000 0.00 - 1.00 + 192.83258 1 0.00000 0.00 - 1.00 + 193.83578 1 0.00000 0.00 - 1.00 + 207.83537 1 207.83293 -11.73 CF2Br2+ 1.00 + 208.83894 1 208.83629 -12.70 [13C]F2Br2+ 1.00 + 209.83357 1 209.83089 -12.80 CF2Br[81Br]+ 0.99 + 210.83670 1 210.83424 -11.67 [13C]F2Br[81Br]+ 1.00 + 210.93975 1 0.00000 0.00 - 1.00 + 211.83127 1 211.82884 -11.48 CF2[81Br]2+ 1.00 + 212.83352 1 212.83219 -6.24 [13C]F2[81Br]2+ 1.00 + 232.93854 1 0.00000 0.00 - 1.00 + 234.94073 1 0.00000 0.00 - 1.00 + 253.93254 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 71 +PK$PEAK: m/z int. rel.int. + 18.99766 686.68 0 + 20.01280 100.14 0 + 30.99843 116479.00 59 + 39.45937 318.09 0 + 40.45835 379.80 0 + 43.99006 603.86 0 + 46.45870 15.26 0 + 46.99322 3084.56 1 + 49.99679 159546.86 81 + 51.00045 1654.59 0 + 58.04233 36.56 0 + 63.96178 533.68 0 + 64.45712 133.16 0 + 65.45599 111.31 0 + 65.99125 2916.37 1 + 78.91751 280112.54 142 + 79.92583 767.59 0 + 80.91542 279976.10 142 + 81.92417 994.88 0 + 84.91798 329.77 0 + 84.96524 544.19 0 + 85.91736 981.25 0 + 86.91604 337.65 0 + 90.91751 42494.97 21 + 91.91977 328.09 0 + 92.91541 41923.63 21 + 93.91908 384.52 0 + 94.41736 1250.33 0 + 95.41631 2432.21 1 + 96.41557 1189.23 0 + 97.91598 641.01 0 + 99.91449 684.12 0 + 108.90942 37.38 0 + 109.91639 47910.06 24 + 110.92020 299.65 0 + 111.91443 47395.50 24 + 112.91729 440.53 0 + 125.91211 135.66 0 + 127.91029 225.04 0 + 128.37623 46.68 0 + 128.43419 148.99 0 + 128.91570 1965221.24 999 + 129.16723 22.29 0 + 129.91858 19532.96 9 + 130.91370 1941311.20 986 + 131.91675 18932.08 9 + 157.83702 23616.78 12 + 159.83532 48094.01 24 + 161.83303 23589.16 11 + 169.83710 3494.35 1 + 171.83526 6811.45 3 + 173.83319 3224.83 1 + 173.91719 110.45 0 + 188.83655 74874.62 38 + 189.83912 675.15 0 + 189.93566 50.91 0 + 190.83475 149568.69 76 + 191.83721 1314.87 0 + 191.93364 45.99 0 + 192.83258 71981.37 36 + 193.83578 537.33 0 + 207.83537 65970.41 33 + 208.83894 539.66 0 + 209.83357 131793.37 66 + 210.83670 1126.76 0 + 210.93975 95.11 0 + 211.83127 63397.28 32 + 212.83352 533.06 0 + 232.93854 240.82 0 + 234.94073 256.60 0 + 253.93254 190.60 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__H_1211.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__H_1211.txt new file mode 100644 index 00000000000..236655017cc --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__H_1211.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__H_1211 +RECORD_TITLE: Bromochlorodifluoromethane; 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$NAME: Bromochlorodifluoromethane +CH$NAME: H-1211 +CH$COMPOUND_CLASS: Halon +CH$FORMULA: CBrClF2 +CH$EXACT_MASS: 163.88400 +CH$SMILES: C(F)(F)(Cl)Br +CH$IUPAC: InChI=1S/CBrClF2/c2-1(3,4)5 +CH$LINK: CAS 353-59-3 +CH$LINK: PUBCHEM CID:9625 +AC$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 421 +PK$SPLASH: splash10-001i-9300000000-d03a6bc13792fa97c05c +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99779 1 30.99785 2.08 CF+ 1.00 + 46.96793 1 46.96830 7.97 CCl+ 0.88 + 48.97142 1 48.96535 -123.87 C[37Cl]+ 1.00 + 49.99467 1 49.99626 31.76 CF2+ 1.00 + 65.96566 1 65.96671 15.88 CFCl+ 0.76 + 78.91605 1 78.91779 22.04 Br+ 1.00 + 80.91408 1 80.91574 20.53 [81Br]+ 0.99 + 84.96366 1 84.96511 17.07 CF2Cl+ 1.00 + 85.96748 1 85.96847 11.46 [13C]F2Cl+ 1.00 + 86.96064 1 86.96216 17.48 CF2[37Cl]+ 0.99 + 87.96191 1 87.96552 40.99 [13C]F2[37Cl]+ 1.00 + 90.91603 1 90.91779 19.35 CBr+ 1.00 + 92.91349 1 92.91574 24.23 C[81Br]+ 0.89 + 109.91587 1 109.91619 2.93 CFBr+ 1.00 + 111.91187 1 111.91414 20.32 CF[81Br]+ 0.92 + 128.91324 1 128.91460 10.51 CF2Br+ 1.00 + 129.92120 1 129.91795 -25.01 [13C]F2Br+ 1.00 + 130.91103 1 130.91255 11.59 CF2[81Br]+ 0.97 + 144.88301 1 144.88504 14.05 CFClBr+ 1.00 + 146.88107 1 146.88209 6.98 CF[37Cl]Br+ 0.37 + 146.88107 2 146.88300 13.12 CFCl[81Br]+ 1.00 + 148.87931 1 148.88005 4.95 CF[37Cl][81Br]+ 1.00 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 30.99779 618.28 27 + 46.96793 253.83 11 + 48.97142 42.26 1 + 49.99467 1551.09 67 + 65.96566 516.22 22 + 67.97938 619.73 27 + 69.98161 135.12 5 + 78.91605 1817.42 79 + 80.91408 1817.66 79 + 84.96366 22874.02 999 + 85.96748 150.95 6 + 86.96064 7368.35 321 + 87.96191 76.19 3 + 90.91603 126.46 5 + 92.91349 158.12 6 + 109.91587 186.54 8 + 111.91187 215.25 9 + 113.88516 44.47 1 + 115.88145 53.49 2 + 128.91324 5259.46 229 + 129.92120 34.40 1 + 130.91103 5344.18 233 + 144.88301 1558.60 68 + 146.88107 2014.99 88 + 148.87931 484.78 21 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__H_1301.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__H_1301.txt new file mode 100644 index 00000000000..b5b4730d9a7 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__H_1301.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__H_1301 +RECORD_TITLE: bromotrifluoromethane; 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$NAME: bromotrifluoromethane +CH$NAME: H-1301 +CH$COMPOUND_CLASS: Halon +CH$FORMULA: CBrF3 +CH$EXACT_MASS: 147.91355 +CH$SMILES: C(F)(F)(F)Br +CH$IUPAC: InChI=1S/CBrF3/c2-1(3,4)5 +CH$LINK: CAS 75-63-8 +CH$LINK: PUBCHEM CID:6384 +AC$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 289 +PK$SPLASH: splash10-014i-9500000000-c54d6e112d4f41cf68ae +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99735 1 30.99785 16.28 CF+ 1.00 + 49.99553 1 49.99626 14.56 CF2+ 1.00 + 78.91568 1 78.91779 26.72 Br+ 1.00 + 80.91435 1 80.91574 17.19 [81Br]+ 0.98 + 90.91875 1 90.91779 -10.57 CBr+ 1.00 + 128.91266 1 128.91460 15.01 CF2Br+ 1.00 + 130.91042 1 130.91255 16.25 CF2[81Br]+ 0.97 + 147.91081 1 147.91300 14.80 CF3Br+ 1.00 + 149.90822 1 149.91095 18.22 CF3[81Br]+ 0.99 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 30.99735 209.88 12 + 49.99553 905.96 52 + 68.99328 17206.09 999 + 69.99611 174.71 10 + 78.91568 1487.22 86 + 80.91435 1521.40 88 + 90.91875 32.30 1 + 92.91633 50.74 2 + 128.91266 4042.33 234 + 130.91042 4053.68 235 + 147.91081 2793.22 162 + 149.90822 2750.07 159 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__H_2311.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__H_2311.txt new file mode 100644 index 00000000000..05ce9e6443f --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__H_2311.txt @@ -0,0 +1,350 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__H_2311 +RECORD_TITLE: 2-bromo-2-chloro-1,1,1-trifluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.16 +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$NAME: 2-bromo-2-chloro-1,1,1-trifluoroethane +CH$NAME: H-2311 +CH$NAME: halothane +CH$COMPOUND_CLASS: Halon +CH$FORMULA: C2HBrClF3 +CH$EXACT_MASS: 195.89022 +CH$SMILES: C(C(F)(F)F)(Cl)Br +CH$IUPAC: InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H +CH$LINK: CAS 151-67-7 +CH$LINK: PUBCHEM CID:3562 +SP$LINK: HCP-004Carba 240504.1429.tank.11 +AC$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 639 +PK$SPLASH: splash10-00kb-2900000000-3fdd59ce4f023d387999 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 18.99770 1 18.99785 8.14 F+ 1.00 + 19.98470 1 0.00000 0.00 - 1.00 + 22.98922 1 0.00000 0.00 - 1.00 + 23.97039 1 0.00000 0.00 - 1.00 + 23.99943 1 23.99945 0.89 C2+ 0.98 + 24.97585 1 0.00000 0.00 - 1.00 + 25.00729 1 25.00728 -0.54 HC2+ 0.98 + 29.00269 1 0.00000 0.00 - 1.00 + 30.00948 1 0.00000 0.00 - 1.00 + 30.99820 1 30.99785 -11.14 CF+ 0.99 + 31.98989 1 0.00000 0.00 - 1.00 + 33.00945 1 0.00000 0.00 - 1.00 + 34.96847 1 34.96830 -4.74 Cl+ 1.00 + 35.97662 1 35.97613 -13.64 HCl+ 1.00 + 36.96551 1 36.96535 -4.22 [37Cl]+ 0.98 + 37.97368 1 37.97318 -13.19 H[37Cl]+ 0.97 + 40.45857 1 0.00000 0.00 - 1.00 + 42.99825 1 42.99785 -9.20 C2F+ 0.98 + 43.05490 1 0.00000 0.00 - 1.00 + 44.00558 1 44.00568 2.26 HC2F+ 1.00 + 45.00885 1 45.00903 4.10 HC[13C]F+ 1.00 + 46.96876 1 46.96830 -9.71 CCl+ 1.00 + 47.97645 1 47.97613 -6.69 HCCl+ 1.00 + 48.96588 1 48.96535 -10.74 C[37Cl]+ 0.95 + 49.97336 1 49.97318 -3.62 HC[37Cl]+ 0.96 + 49.99658 1 49.99626 -6.45 CF2+ 0.99 + 51.00449 1 51.00408 -7.98 HCF2+ 1.00 + 52.00813 1 52.00744 -13.31 H[13C]F2+ 0.98 + 53.96679 1 0.00000 0.00 - 1.00 + 58.96860 1 58.96830 -5.02 C2Cl+ 0.97 + 59.97619 1 59.97613 -1.01 HC2Cl+ 0.75 + 60.96627 1 60.96535 -15.02 C2[37Cl]+ 1.00 + 61.99628 1 61.99626 -0.36 C2F2+ 0.98 + 63.00437 1 63.00408 -4.56 HC2F2+ 1.00 + 64.00772 1 64.00744 -4.41 HC[13C]F2+ 0.95 + 64.44724 1 0.00000 0.00 - 1.00 + 65.96705 1 65.96671 -5.20 CFCl+ 0.75 + 66.97490 1 66.97453 -5.49 HCFCl+ 0.75 + 67.96795 1 0.00000 0.00 - 1.00 + 68.99262 1 0.00000 0.00 - 1.00 + 69.99540 1 0.00000 0.00 - 1.00 + 70.96139 1 0.00000 0.00 - 1.00 + 71.45762 1 0.00000 0.00 - 1.00 + 71.96009 1 0.00000 0.00 - 1.00 + 77.96699 1 77.96671 -3.63 C2FCl+ 1.00 + 78.91762 1 78.91779 2.14 Br+ 1.00 + 79.44089 1 0.00000 0.00 - 1.00 + 79.92554 1 79.92561 0.93 HBr+ 1.00 + 79.96418 1 79.96376 -5.29 C2F[37Cl]+ 0.87 + 80.91554 1 80.91574 2.49 [81Br]+ 0.99 + 81.92382 1 81.92357 -3.10 H[81Br]+ 0.98 + 82.00280 1 82.00249 -3.83 HC2F3+ 1.00 + 83.00743 1 83.00584 -19.15 HC[13C]F3+ 0.89 + 84.96532 1 84.96511 -2.47 CF2Cl+ 1.00 + 85.96867 1 85.96847 -2.38 [13C]F2Cl+ 1.00 + 85.96867 2 85.97294 49.62 HCF2Cl+ 0.76 + 86.96233 1 86.96216 -1.95 CF2[37Cl]+ 0.95 + 87.94227 1 0.00000 0.00 - 1.00 + 88.44601 1 0.00000 0.00 - 1.00 + 88.94057 1 0.00000 0.00 - 1.00 + 89.44502 1 0.00000 0.00 - 1.00 + 89.93962 1 0.00000 0.00 - 1.00 + 90.44106 1 0.00000 0.00 - 1.00 + 90.91789 1 90.91779 -1.11 CBr+ 1.00 + 91.92575 1 91.92561 -1.48 HCBr+ 0.99 + 92.91599 1 92.91574 -2.68 C[81Br]+ 0.97 + 93.92369 1 93.92357 -1.32 HC[81Br]+ 0.99 + 94.92655 1 94.92692 3.91 H[13C][81Br]+ 1.00 + 94.96969 1 0.00000 0.00 - 1.00 + 96.96536 1 96.96511 -2.57 C2F2Cl+ 0.74 + 97.97346 1 97.97294 -5.35 HC2F2Cl+ 0.99 + 98.97123 1 0.00000 0.00 - 1.00 + 99.97045 1 99.96999 -4.65 HC2F2[37Cl]+ 0.98 + 100.97395 1 100.97334 -6.04 HC[13C]F2[37Cl]+ 1.00 + 100.97395 2 100.97626 22.90 [2H]C2F2[37Cl]+ 0.01 + 102.91874 1 102.91779 -9.24 C2Br+ 1.00 + 103.92558 1 103.92561 0.33 HC2Br+ 0.98 + 104.91608 1 104.91574 -3.23 C2[81Br]+ 1.00 + 105.92379 1 105.91910 -44.32 C[13C][81Br]+ 0.03 + 105.92379 2 105.92357 -2.11 HC2[81Br]+ 0.98 + 109.91657 1 109.91619 -3.44 CFBr+ 1.00 + 110.92457 1 110.92402 -4.98 HCFBr+ 1.00 + 111.91528 1 111.91414 -10.15 CF[81Br]+ 0.96 + 112.92250 1 112.92197 -4.70 HCF[81Br]+ 0.99 + 113.81398 1 0.00000 0.00 - 1.00 + 113.88747 1 113.88664 -7.27 ClBr+ 1.00 + 113.92676 1 113.92532 -12.60 H[13C]F[81Br]+ 0.94 + 113.92676 2 113.92825 13.04 [2H]CF[81Br]+ 0.01 + 114.97678 1 0.00000 0.00 - 1.00 + 115.88457 1 115.88369 -7.58 [37Cl]Br+ 0.37 + 115.88457 2 115.88459 0.21 Cl[81Br]+ 1.00 + 115.96403 1 115.96351 -4.45 C2F3Cl+ 0.74 + 116.97225 1 116.97134 -7.79 HC2F3Cl+ 1.00 + 117.21780 1 0.00000 0.00 - 1.00 + 117.88585 1 117.88164 -35.68 [37Cl][81Br]+ 1.00 + 117.97388 1 117.97469 6.90 HC[13C]F3Cl+ 0.93 + 118.96925 1 118.96839 -7.24 HC2F3[37Cl]+ 1.00 + 119.97232 1 119.97174 -4.81 HC[13C]F3[37Cl]+ 1.00 + 121.91667 1 0.00000 0.00 - 1.00 + 122.92393 1 122.92402 0.71 HC2FBr+ 1.00 + 122.99054 1 0.00000 0.00 - 1.00 + 123.91471 1 0.00000 0.00 - 1.00 + 124.92097 1 124.92197 8.00 HC2F[81Br]+ 0.94 + 125.88718 1 125.88664 -4.28 CClBr+ 0.38 + 126.89536 1 0.00000 0.00 - 1.00 + 127.88683 1 0.00000 0.00 - 1.00 + 128.89339 1 0.00000 0.00 - 1.00 + 129.88955 1 0.00000 0.00 - 1.00 + 130.89132 1 0.00000 0.00 - 1.00 + 131.89442 1 0.00000 0.00 - 1.00 + 137.88738 1 137.88664 -5.35 C2ClBr+ 1.00 + 139.88556 1 139.88369 -13.36 C2[37Cl]Br+ 0.35 + 139.88556 2 139.88459 -6.91 C2Cl[81Br]+ 1.00 + 140.91526 1 140.91460 -4.72 C2F2Br+ 1.00 + 141.92313 1 141.92242 -5.00 HC2F2Br+ 0.98 + 142.91401 1 142.91255 -10.23 C2F2[81Br]+ 0.93 + 142.98752 1 0.00000 0.00 - 1.00 + 143.92103 1 143.92037 -4.57 HC2F2[81Br]+ 0.97 + 144.88636 1 144.88504 -9.08 CFClBr+ 1.00 + 145.89118 1 145.88840 -19.06 [13C]FClBr+ 1.00 + 145.89118 2 145.89287 11.58 HCFClBr+ 1.00 + 146.88364 1 146.88209 -10.52 CF[37Cl]Br+ 0.37 + 146.88364 2 146.88300 -4.38 CFCl[81Br]+ 1.00 + 147.88807 1 147.88545 -17.72 [13C]F[37Cl]Br+ 0.46 + 147.88807 2 147.88635 -11.62 [13C]FCl[81Br]+ 1.00 + 147.88807 3 147.88992 12.51 HCF[37Cl]Br+ 0.34 + 147.88807 4 147.89082 18.61 HCFCl[81Br]+ 1.00 + 148.88072 1 148.88005 -4.52 CF[37Cl][81Br]+ 1.00 + 156.88655 1 156.88504 -9.59 C2FClBr+ 1.00 + 158.88353 1 158.88209 -9.03 C2F[37Cl]Br+ 0.33 + 158.88353 2 158.88300 -3.35 C2FCl[81Br]+ 0.99 + 159.91383 1 159.91300 -5.20 C2F3Br+ 1.00 + 159.99560 1 0.00000 0.00 - 1.00 + 160.92160 1 160.92082 -4.83 HC2F3Br+ 0.99 + 161.91252 1 161.91095 -9.69 C2F3[81Br]+ 0.94 + 162.91981 1 162.91878 -6.35 HC2F3[81Br]+ 0.98 + 163.92199 1 163.92213 0.86 HC[13C]F3[81Br]+ 1.00 + 175.88440 1 175.88345 -5.41 C2F2ClBr+ 0.38 + 175.97385 1 0.00000 0.00 - 1.00 + 176.89283 1 176.89127 -8.80 HC2F2ClBr+ 0.51 + 177.88593 1 0.00000 0.00 - 1.00 + 178.89065 1 0.00000 0.00 - 1.00 + 179.78713 1 0.00000 0.00 - 1.00 + 179.88933 1 179.89168 13.05 HC[13C]F2[37Cl]Br+ 0.09 + 180.88757 1 180.88628 -7.16 HC2F2[37Cl][81Br]+ 0.51 + 181.89061 1 181.88963 -5.39 HC[13C]F2[37Cl][81Br]+ 0.54 + 181.98767 1 0.00000 0.00 - 1.00 + 194.88248 1 0.00000 0.00 - 1.00 + 194.98226 1 0.00000 0.00 - 1.00 + 195.89137 1 0.00000 0.00 - 1.00 + 196.89167 1 0.00000 0.00 - 1.00 + 197.88918 1 0.00000 0.00 - 1.00 + 198.89138 1 0.00000 0.00 - 1.00 + 198.99132 1 0.00000 0.00 - 1.00 + 199.88633 1 0.00000 0.00 - 1.00 + 200.88918 1 0.00000 0.00 - 1.00 + 200.99241 1 0.00000 0.00 - 1.00 + 218.94455 1 0.00000 0.00 - 1.00 + 235.94416 1 0.00000 0.00 - 1.00 + 269.90802 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 148 +PK$PEAK: m/z int. rel.int. + 18.99770 529.47 0 + 19.98470 167.00 0 + 22.98922 119.57 0 + 23.97039 45.40 0 + 23.99943 3050.11 1 + 24.97585 90.21 0 + 25.00729 5152.02 2 + 29.00269 1909.48 0 + 30.00948 266.47 0 + 30.99820 131950.60 59 + 31.98989 4136.07 1 + 33.00945 259.68 0 + 34.96847 32873.41 14 + 35.97662 5419.09 2 + 36.96551 10757.30 4 + 37.97368 1796.40 0 + 40.45857 23.81 0 + 42.99825 11143.92 4 + 43.05490 103.30 0 + 44.00558 45396.95 20 + 45.00885 1013.78 0 + 46.96876 89284.56 40 + 47.97645 112605.33 50 + 48.96588 30234.44 13 + 49.97336 37632.22 16 + 49.99658 41562.17 18 + 51.00449 98592.47 44 + 52.00813 1122.07 0 + 53.96679 59.35 0 + 58.96860 1889.35 0 + 59.97619 2249.13 1 + 60.96627 577.07 0 + 61.99628 8108.28 3 + 63.00437 64749.75 29 + 64.00772 1532.75 0 + 64.44724 20.08 0 + 65.96705 26210.50 11 + 66.97490 433271.11 194 + 67.96795 11423.35 5 + 68.99262 300564.11 134 + 69.99540 3171.13 1 + 70.96139 1931.64 0 + 71.45762 59.06 0 + 71.96009 1982.56 0 + 77.96699 10545.00 4 + 78.91762 145416.04 65 + 79.44089 54.44 0 + 79.92554 8927.46 4 + 79.96418 3919.48 1 + 80.91554 145552.09 65 + 81.92382 9070.44 4 + 82.00280 40216.00 18 + 83.00743 1011.08 0 + 84.96532 21839.27 9 + 85.96867 180.78 0 + 86.96233 7441.01 3 + 87.94227 879.95 0 + 88.44601 472.75 0 + 88.94057 1205.50 0 + 89.44502 672.13 0 + 89.93962 265.58 0 + 90.44106 135.71 0 + 90.91789 53772.07 24 + 91.92575 66083.74 29 + 92.91599 53862.14 24 + 93.92369 64455.96 28 + 94.92655 622.33 0 + 94.96969 709.67 0 + 96.96536 22485.20 10 + 97.97346 467301.36 209 + 98.97123 15850.56 7 + 99.97045 151294.30 67 + 100.97395 3327.08 1 + 102.91874 1325.19 0 + 103.92558 1266.93 0 + 104.91608 1329.10 0 + 105.92379 1239.87 0 + 109.91657 19513.05 8 + 110.92457 141498.57 63 + 111.91528 20296.15 9 + 112.92250 140110.77 62 + 113.81398 74.58 0 + 113.88747 2502.72 1 + 113.92676 1661.75 0 + 114.97678 84.19 0 + 115.88457 3640.29 1 + 115.96403 23472.27 10 + 116.97225 2229016.83 999 + 117.21780 33.18 0 + 117.88585 1221.59 0 + 117.97388 53835.79 24 + 118.96925 711857.48 319 + 119.97232 15353.25 6 + 121.91667 5595.92 2 + 122.92393 1038.42 0 + 122.99054 53.76 0 + 123.91471 5545.53 2 + 124.92097 1100.50 0 + 125.88718 20987.19 9 + 126.89536 497738.02 223 + 127.88683 31272.46 14 + 128.89339 661125.91 296 + 129.88955 12789.03 5 + 130.89132 167313.18 74 + 131.89442 1693.64 0 + 137.88738 146.76 0 + 139.88556 170.79 0 + 140.91526 8014.21 3 + 141.92313 28750.68 12 + 142.91401 8658.50 3 + 142.98752 546.82 0 + 143.92103 28356.34 12 + 144.88636 17908.33 8 + 145.89118 156.88 0 + 146.88364 23684.48 10 + 147.88807 209.85 0 + 148.88072 5618.06 2 + 156.88655 965.11 0 + 158.88353 1374.36 0 + 159.91383 8145.83 3 + 159.99560 417.83 0 + 160.92160 21422.56 9 + 161.91252 8620.16 3 + 162.91981 20889.79 9 + 163.92199 340.12 0 + 175.88440 8249.75 3 + 175.97385 771.04 0 + 176.89283 313327.70 140 + 177.88593 22365.25 10 + 178.89065 410232.29 183 + 179.78713 205.21 0 + 179.88933 12308.13 5 + 180.88757 98118.14 43 + 181.89061 2050.38 0 + 181.98767 122.77 0 + 194.88248 4430.72 1 + 194.98226 366.79 0 + 195.89137 1258655.37 564 + 196.89167 31090.01 13 + 197.88918 1640171.32 735 + 198.89138 34956.70 15 + 198.99132 2388.47 1 + 199.88633 393419.02 176 + 200.88918 8219.01 3 + 200.99241 647.43 0 + 218.94455 163.66 0 + 235.94416 147.01 0 + 269.90802 314.93 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__H_2402.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__H_2402.txt new file mode 100644 index 00000000000..3437350721f --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__H_2402.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__H_2402 +RECORD_TITLE: 1,2-Dibromo-1,1,2,2-tetrafluoroethane; 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$NAME: 1,2-Dibromo-1,1,2,2-tetrafluoroethane +CH$NAME: H-2402 +CH$COMPOUND_CLASS: Halon +CH$FORMULA: C2Br2F4 +CH$EXACT_MASS: 257.83029 +CH$SMILES: C(C(F)(F)Br)(F)(F)Br +CH$IUPAC: InChI=1S/C2Br2F4/c3-1(5,6)2(4,7)8 +CH$LINK: CAS 124-73-2 +CH$LINK: PUBCHEM CID:31301 +AC$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 589 +PK$SPLASH: splash10-0059-1900000000-16561d689923957f225b +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 78.91730 1 78.91779 6.20 Br+ 0.90 + 80.91500 1 80.91574 9.16 [81Br]+ 1.00 + 80.99261 1 80.99466 25.32 C2F3+ 1.00 + 99.99143 1 99.99306 16.34 C2F4+ 1.00 + 109.91460 1 109.91619 14.49 CFBr+ 0.99 + 111.91092 1 111.91414 28.81 CF[81Br]+ 1.00 + 128.91280 1 128.91460 13.93 CF2Br+ 0.97 + 130.91089 1 130.91255 12.66 CF2[81Br]+ 1.00 + 159.90980 1 159.91300 20.00 C2F3Br+ 1.00 + 161.90788 1 161.91095 18.97 C2F3[81Br]+ 0.81 + 178.91024 1 178.91140 6.49 C2F4Br+ 0.97 + 179.91330 1 179.91476 8.10 C[13C]F4Br+ 1.00 + 180.90785 1 180.90935 8.31 C2F4[81Br]+ 1.00 + 181.91346 1 181.91271 -4.13 C[13C]F4[81Br]+ 1.00 + 188.83302 1 188.83453 8.00 CFBr2+ 1.00 + 190.83222 1 190.83248 1.37 CFBr[81Br]+ 1.00 + 192.82871 1 192.83043 8.94 CF[81Br]2+ 0.75 + 238.82998 1 238.83134 5.68 C2F3Br2+ 0.95 + 240.83091 1 240.82929 -6.73 C2F3Br[81Br]+ 1.00 + 257.82816 1 257.82974 6.13 C2F4Br2+ 1.00 + 259.82559 1 259.82769 8.09 C2F4Br[81Br]+ 0.95 + 261.82403 1 261.82564 6.16 C2F4[81Br]2+ 1.00 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 78.91730 449.76 47 + 80.91500 350.43 37 + 80.99261 611.62 64 + 99.99143 1838.21 194 + 109.91460 279.86 29 + 111.91092 264.51 27 + 128.91280 3462.74 366 + 130.91089 3163.73 334 + 159.90980 292.28 30 + 161.90788 457.44 48 + 178.91024 9442.70 999 + 179.91330 128.28 13 + 180.90785 8773.40 928 + 181.91346 169.59 17 + 188.83302 204.25 21 + 190.83222 497.71 52 + 192.82871 339.34 35 + 238.82998 114.23 12 + 240.83091 205.20 21 + 257.82816 346.22 36 + 259.82559 784.27 82 + 261.82403 352.27 37 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__ISOFLURANE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__ISOFLURANE.txt new file mode 100644 index 00000000000..d9c13e04fc8 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__ISOFLURANE.txt @@ -0,0 +1,328 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__ISOFLURANE +RECORD_TITLE: 2-Chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.16 +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$NAME: 2-Chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane +CH$NAME: isoflurane +CH$COMPOUND_CLASS: other +CH$FORMULA: C3H2ClF5O +CH$EXACT_MASS: 183.97143 +CH$SMILES: C(C(F)(F)F)(OC(F)F)Cl +CH$IUPAC: InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H +CH$LINK: CAS 26675-46-7 +CH$LINK: PUBCHEM CID:3763 +SP$LINK: HCP-004Carba 240504.1429.tank.11 +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$CHROMATOGRAPHY: KOVATS_RTI 679 +PK$SPLASH: splash10-0udi-9600000000-2c0ce13dff0b12cb6fc8 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 18.97575 1 0.00000 0.00 - 1.00 + 18.99781 1 18.99785 2.35 F+ 1.00 + 19.98245 1 0.00000 0.00 - 1.00 + 21.01403 1 0.00000 0.00 - 1.00 + 22.98925 1 0.00000 0.00 - 1.00 + 23.99979 1 23.99945 -14.11 C2+ 1.00 + 25.00748 1 25.00728 -8.14 HC2+ 1.00 + 26.01605 1 26.01510 -36.46 H2C2+ 1.00 + 27.02294 1 0.00000 0.00 - 1.00 + 28.00602 1 0.00000 0.00 - 1.00 + 29.00279 1 29.00219 -20.65 HCO+ 1.00 + 30.00684 1 30.00555 -43.13 H[13C]O+ 0.84 + 30.00684 2 30.00641 -14.40 HC[17O]+ 0.03 + 30.99838 1 30.99785 -16.95 CF+ 0.99 + 31.99010 1 0.00000 0.00 - 1.00 + 33.01372 1 33.01350 -6.52 H2CF+ 0.99 + 34.96869 1 34.96830 -11.03 Cl+ 1.00 + 35.97678 1 35.97613 -18.09 HCl+ 1.00 + 36.96587 1 36.96535 -13.96 [37Cl]+ 0.96 + 37.97374 1 37.97318 -14.77 H[37Cl]+ 0.94 + 39.02358 1 0.00000 0.00 - 1.00 + 41.00251 1 41.00219 -7.78 HC2O+ 1.00 + 41.03931 1 0.00000 0.00 - 1.00 + 42.04663 1 0.00000 0.00 - 1.00 + 42.95419 1 0.00000 0.00 - 1.00 + 42.99853 1 42.99785 -15.71 C2F+ 0.98 + 43.99131 1 0.00000 0.00 - 1.00 + 44.00459 1 44.00568 24.76 HC2F+ 1.00 + 45.01130 1 45.00903 -50.33 HC[13C]F+ 0.13 + 45.01130 2 45.01350 48.98 H2C2F+ 1.00 + 46.96867 1 46.96830 -7.79 CCl+ 1.00 + 46.99321 1 46.99277 -9.38 COF+ 0.99 + 47.97672 1 47.97613 -12.32 HCCl+ 0.75 + 48.96659 1 48.96535 -25.24 C[37Cl]+ 0.90 + 49.00863 1 49.00842 -4.30 H2COF+ 0.99 + 49.99640 1 49.99626 -2.85 CF2+ 0.99 + 51.00466 1 51.00408 -11.32 HCF2+ 1.00 + 51.06830 1 0.00000 0.00 - 1.00 + 51.15592 1 0.00000 0.00 - 1.00 + 51.51794 1 0.00000 0.00 - 1.00 + 51.53905 1 0.00000 0.00 - 1.00 + 51.61127 1 0.00000 0.00 - 1.00 + 51.68776 1 0.00000 0.00 - 1.00 + 52.00817 1 52.00744 -14.08 H[13C]F2+ 1.00 + 53.03900 1 0.00000 0.00 - 1.00 + 54.04597 1 0.00000 0.00 - 1.00 + 55.05435 1 0.00000 0.00 - 1.00 + 56.06212 1 0.00000 0.00 - 1.00 + 58.96839 1 58.96830 -1.46 C2Cl+ 1.00 + 60.00081 1 60.00059 -3.60 HC2OF+ 1.00 + 60.96688 1 60.96535 -25.03 C2[37Cl]+ 0.77 + 61.00687 1 61.00395 -47.88 HC[13C]OF+ 0.55 + 61.00687 2 61.00842 25.39 H2C2OF+ 1.00 + 61.99641 1 61.99626 -2.46 C2F2+ 0.98 + 62.96352 1 62.96322 -4.78 COCl+ 0.77 + 63.00414 1 63.00408 -0.91 HC2F2+ 1.00 + 63.96512 1 63.96657 22.72 [13C]OCl+ 0.33 + 64.00862 1 64.00744 -18.47 HC[13C]F2+ 0.76 + 64.00862 2 64.01191 51.37 H2C2F2+ 1.00 + 64.97812 1 64.97887 11.52 H2COCl+ 0.75 + 65.96846 1 65.96671 -26.57 CFCl+ 0.75 + 66.97500 1 66.97453 -6.98 HCFCl+ 0.76 + 67.97562 1 67.97789 33.35 H[13C]FCl+ 0.57 + 68.99338 1 0.00000 0.00 - 1.00 + 69.99748 1 0.00000 0.00 - 1.00 + 71.00998 1 0.00000 0.00 - 1.00 + 77.03902 1 0.00000 0.00 - 1.00 + 77.99040 1 77.99117 9.90 C2OF2+ 0.98 + 78.99940 1 78.99900 -5.10 HC2OF2+ 0.99 + 80.00658 1 80.00682 3.03 H2C2OF2+ 0.98 + 81.00320 1 81.00324 0.53 HC2[18O]F2+ 0.24 + 81.00320 2 81.00571 30.95 H[13C]2OF2+ 0.02 + 82.00288 1 82.00249 -4.81 HC2F3+ 1.00 + 82.97018 1 82.96945 -8.84 HCOFCl+ 1.00 + 83.00650 1 83.00584 -7.94 HC[13C]F3+ 1.00 + 83.00650 2 83.01031 45.91 H2C2F3+ 1.00 + 84.09340 1 0.00000 0.00 - 1.00 + 84.96544 1 84.96511 -3.88 CF2Cl+ 0.79 + 84.96544 2 84.96650 12.44 HCOF[37Cl]+ 0.25 + 85.97229 1 85.96847 -44.49 [13C]F2Cl+ 0.18 + 85.97229 2 85.97294 7.51 HCF2Cl+ 0.76 + 86.98110 1 0.00000 0.00 - 1.00 + 87.98407 1 0.00000 0.00 - 1.00 + 88.97822 1 88.97887 7.29 H2C3OCl+ 0.75 + 89.98158 1 89.98222 7.15 H2C2[13C]OCl+ 1.00 + 89.98158 2 89.98309 16.73 H2C3[17O]Cl+ 0.03 + 90.99958 1 90.99900 -6.40 HC3OF2+ 1.00 + 92.97723 1 92.98016 31.56 H2C3[18O][37Cl]+ 0.07 + 94.96981 1 94.96945 -3.82 HC2OFCl+ 0.76 + 95.97384 1 95.97280 -10.82 HC[13C]OFCl+ 0.79 + 95.97384 2 95.97727 35.76 H2C2OFCl+ 1.00 + 96.96832 1 0.00000 0.00 - 1.00 + 97.97488 1 97.97294 -19.85 HC2F2Cl+ 0.96 + 97.97488 2 97.97432 -5.70 H2C2OF[37Cl]+ 0.25 + 99.00518 1 99.00523 0.46 H2C2OF3+ 0.98 + 99.97059 1 99.96999 -6.05 HC2F2[37Cl]+ 1.00 + 101.00142 1 101.00089 -5.26 HC2F4+ 0.99 + 102.00558 1 102.00424 -13.10 HC[13C]F4+ 1.00 + 102.00558 2 102.00871 30.73 H2C2F4+ 1.00 + 109.99841 1 109.99740 -9.18 HC3OF3+ 1.00 + 112.96142 1 112.96003 -12.35 C2OF2Cl+ 0.76 + 113.96844 1 113.96785 -5.18 HC2OF2Cl+ 0.75 + 114.97663 1 114.97568 -8.30 H2C2OF2Cl+ 1.00 + 115.97423 1 0.00000 0.00 - 1.00 + 116.97264 1 116.97134 -11.13 HC2F3Cl+ 0.95 + 116.97264 2 116.97273 0.73 H2C2OF2[37Cl]+ 0.41 + 117.97444 1 117.97469 2.15 HC[13C]F3Cl+ 0.89 + 117.97444 2 117.97608 13.90 H2C[13C]OF2[37Cl]+ 0.39 + 118.96932 1 118.96839 -7.83 HC2F3[37Cl]+ 1.00 + 119.89660 1 0.00000 0.00 - 1.00 + 119.97268 1 119.97174 -7.81 HC[13C]F3[37Cl]+ 1.00 + 119.97268 2 119.97467 16.55 [2H]C2F3[37Cl]+ 0.01 + 121.00787 1 0.00000 0.00 - 1.00 + 128.99615 1 128.99580 -2.68 HC3OF4+ 1.00 + 130.00432 1 130.00363 -5.32 H2C3OF4+ 0.97 + 130.07550 1 0.00000 0.00 - 1.00 + 132.96728 1 132.96625 -7.72 HC2OF3Cl+ 0.91 + 134.96490 1 134.96192 -22.10 C2F4Cl+ 0.76 + 134.96490 2 134.96330 -11.83 HC2OF3[37Cl]+ 1.00 + 136.97892 1 0.00000 0.00 - 1.00 + 137.98008 1 0.00000 0.00 - 1.00 + 138.97533 1 0.00000 0.00 - 1.00 + 139.04347 1 0.00000 0.00 - 1.00 + 144.96975 1 144.96625 -24.12 HC3OF3Cl+ 0.76 + 147.91547 1 0.00000 0.00 - 1.00 + 147.99520 1 147.99421 -6.71 HC3OF5+ 0.97 + 149.00365 1 149.00203 -10.86 H2C3OF5+ 1.00 + 150.00666 1 150.00539 -8.49 H2C2[13C]OF5+ 1.00 + 150.00666 2 150.00625 -2.74 H2C3[17O]F5+ 0.01 + 150.00666 3 150.00831 10.99 H[2H]C3OF5+ 0.01 + 151.00720 1 151.00628 -6.11 H2C3[18O]F5+ 0.97 + 151.00720 2 151.00874 10.21 H2C[13C]2OF5+ 0.18 + 151.08269 1 0.00000 0.00 - 1.00 + 163.96580 1 0.00000 0.00 - 1.00 + 164.97343 1 164.97248 -5.75 H2C3OF4Cl+ 1.00 + 165.96544 1 165.96032 -30.85 C3F5Cl+ 0.76 + 165.96544 2 165.97584 62.64 H2C2[13C]OF4Cl+ 0.29 + 166.90862 1 0.00000 0.00 - 1.00 + 166.97135 1 166.96814 -19.20 HC3F5Cl+ 0.76 + 166.97135 2 166.96953 -10.89 H2C3OF4[37Cl]+ 0.99 + 182.96469 1 0.00000 0.00 - 1.00 + 184.95401 1 0.00000 0.00 - 1.00 + 187.04712 1 0.00000 0.00 - 1.00 + 187.05121 1 0.00000 0.00 - 1.00 + 202.95226 1 0.00000 0.00 - 1.00 + 216.94422 1 0.00000 0.00 - 1.00 + 218.94863 1 0.00000 0.00 - 1.00 + 232.93725 1 0.00000 0.00 - 1.00 + 234.94053 1 0.00000 0.00 - 1.00 + 237.94335 1 0.00000 0.00 - 1.00 + 251.94007 1 0.00000 0.00 - 1.00 + 253.93807 1 0.00000 0.00 - 1.00 + 267.90908 1 0.00000 0.00 - 1.00 + 269.90886 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 133 +PK$PEAK: m/z int. rel.int. + 18.97575 25.87 0 + 18.99781 466.20 0 + 19.98245 48.28 0 + 21.01403 19.94 0 + 22.98925 1552.70 0 + 23.99979 406.27 0 + 25.00748 830.18 0 + 26.01605 168.51 0 + 27.02294 189.71 0 + 28.00602 7404.38 2 + 29.00279 286983.61 113 + 30.00684 3897.73 1 + 30.99838 84409.44 33 + 31.99010 6376.25 2 + 33.01372 3299.82 1 + 34.96869 19314.80 7 + 35.97678 9633.94 3 + 36.96587 6496.86 2 + 37.97374 3326.26 1 + 39.02358 316.47 0 + 41.00251 227.76 0 + 41.03931 874.43 0 + 42.04663 334.87 0 + 42.95419 26.12 0 + 42.99853 3055.54 1 + 43.99131 5122.67 2 + 44.00459 4318.40 1 + 45.01130 865.22 0 + 46.96867 16018.03 6 + 46.99321 21024.94 8 + 47.97672 43576.57 17 + 48.96659 5791.92 2 + 49.00863 7899.03 3 + 49.99640 63430.36 25 + 51.00466 2531839.59 999 + 51.06830 429.69 0 + 51.15592 178.32 0 + 51.51794 120.55 0 + 51.53905 158.71 0 + 51.61127 211.09 0 + 51.68776 105.45 0 + 52.00817 28122.78 11 + 53.03900 135.06 0 + 54.04597 111.98 0 + 55.05435 437.88 0 + 56.06212 195.11 0 + 58.96839 271.42 0 + 60.00081 2788.12 1 + 60.96688 125.83 0 + 61.00687 114.91 0 + 61.99641 2049.33 0 + 62.96352 16787.72 6 + 63.00414 16161.31 6 + 63.96512 439.51 0 + 64.00862 478.02 0 + 64.97812 20790.26 8 + 65.96846 6462.86 2 + 66.97500 302065.96 119 + 67.97562 4547.86 1 + 68.99338 238497.41 94 + 69.99748 3029.86 1 + 71.00998 1225.81 0 + 77.03902 230.48 0 + 77.99040 9649.42 3 + 78.99940 281108.72 110 + 80.00658 50127.85 19 + 81.00320 2303.46 0 + 82.00288 12351.56 4 + 82.97018 254.17 0 + 83.00650 276.58 0 + 84.09340 612.55 0 + 84.96544 8748.77 3 + 85.97229 434.28 0 + 86.98110 171114.36 67 + 87.98407 1870.39 0 + 88.97822 54664.69 21 + 89.98158 488.75 0 + 90.99958 102.13 0 + 92.97723 355.41 0 + 94.96981 50967.77 20 + 95.97384 1090.97 0 + 96.96832 23012.94 9 + 97.97488 23633.80 9 + 99.00518 9153.85 3 + 99.97059 6854.14 2 + 101.00142 8407.87 3 + 102.00558 100.49 0 + 109.99841 589.86 0 + 112.96142 230.47 0 + 113.96844 2702.98 1 + 114.97663 636902.29 251 + 115.97423 21051.23 8 + 116.97264 879499.02 347 + 117.97444 20955.60 8 + 118.96932 214434.20 84 + 119.89660 37.78 0 + 119.97268 4625.78 1 + 121.00787 2049.80 0 + 128.99615 417.22 0 + 130.00432 3202.87 1 + 130.07550 37.09 0 + 132.96728 551.20 0 + 134.96490 108.12 0 + 136.97892 3268.20 1 + 137.98008 69.16 0 + 138.97533 1064.95 0 + 139.04347 43.48 0 + 144.96975 162.59 0 + 147.91547 29.43 0 + 147.99520 4364.86 1 + 149.00365 1170134.51 461 + 150.00666 37401.35 14 + 151.00720 2565.80 1 + 151.08269 78.28 0 + 163.96580 556.59 0 + 164.97343 857.32 0 + 165.96544 106.82 0 + 166.90862 34.02 0 + 166.97135 301.36 0 + 182.96469 627.37 0 + 184.95401 325.40 0 + 187.04712 127.64 0 + 187.05121 66.92 0 + 202.95226 126.41 0 + 216.94422 96.34 0 + 218.94863 272.08 0 + 232.93725 290.42 0 + 234.94053 299.86 0 + 237.94335 110.73 0 + 251.94007 424.80 0 + 253.93807 476.23 0 + 267.90908 238.34 0 + 269.90886 369.23 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__KR.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__KR.txt new file mode 100644 index 00000000000..9ff5bb20ff9 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__KR.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__KR +RECORD_TITLE: krypton; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.12.18 +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: krypton +CH$NAME: Kr +CH$COMPOUND_CLASS: other +CH$FORMULA: Kr +CH$EXACT_MASS: 83.91150 +CH$SMILES: [Kr] +CH$IUPAC: InChI=1S/Kr +CH$LINK: CAS 7439-90-9 +CH$LINK: PUBCHEM CID:5416 +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$CHROMATOGRAPHY: KOVATS_RTI 25 +PK$SPLASH: splash10-0006-9000000000-69ace51a5611320cc5ad +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 27.02389 1 0.00000 0.00 - 1.00 + 29.03875 1 0.00000 0.00 - 1.00 + 38.96160 1 0.00000 0.00 - 1.00 + 39.96286 1 0.00000 0.00 - 1.00 + 40.95770 1 0.00000 0.00 - 1.00 + 41.45801 1 0.00000 0.00 - 1.00 + 41.95678 1 0.00000 0.00 - 1.00 + 42.00878 1 0.00000 0.00 - 1.00 + 42.02499 1 0.00000 0.00 - 1.00 + 42.05546 1 0.00000 0.00 - 1.00 + 42.09373 1 0.00000 0.00 - 1.00 + 42.95623 1 0.00000 0.00 - 1.00 + 43.55916 1 0.00000 0.00 - 1.00 + 43.58804 1 0.00000 0.00 - 1.00 + 43.64111 1 0.00000 0.00 - 1.00 + 43.66835 1 0.00000 0.00 - 1.00 + 43.69122 1 0.00000 0.00 - 1.00 + 43.72422 1 0.00000 0.00 - 1.00 + 43.83034 1 0.00000 0.00 - 1.00 + 43.95513 1 0.00000 0.00 - 1.00 + 44.50414 1 0.00000 0.00 - 1.00 + 44.59802 1 0.00000 0.00 - 1.00 + 44.72106 1 0.00000 0.00 - 1.00 + 44.74991 1 0.00000 0.00 - 1.00 + 44.84484 1 0.00000 0.00 - 1.00 + 44.96314 1 0.00000 0.00 - 1.00 + 44.99217 1 0.00000 0.00 - 1.00 + 45.11591 1 0.00000 0.00 - 1.00 + 45.52911 1 0.00000 0.00 - 1.00 + 45.86043 1 0.00000 0.00 - 1.00 + 81.91210 1 81.91293 10.18 [82Kr]+ 1.00 + 82.91281 1 82.91358 9.27 [83Kr]+ 0.75 + 83.90955 1 83.91095 16.67 Kr+ 0.90 + 85.91010 1 85.91006 -0.44 [86Kr]+ 1.00 + 165.82144 1 0.00000 0.00 - 1.00 + 166.81620 1 0.00000 0.00 - 1.00 + 167.82049 1 0.00000 0.00 - 1.00 + 169.82058 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 27.02389 87.18 0 + 29.03875 742.90 0 + 38.96160 25181.57 5 + 39.96286 108705.12 22 + 40.95770 924408.04 195 + 41.45801 934660.23 197 + 41.95678 4735063.67 999 + 42.00878 3317.09 0 + 42.02499 1856.17 0 + 42.05546 454.00 0 + 42.09373 3757.73 0 + 42.95623 1480004.50 312 + 43.55916 382.78 0 + 43.58804 486.36 0 + 43.64111 453.29 0 + 43.66835 455.08 0 + 43.69122 307.60 0 + 43.72422 433.27 0 + 43.83034 264.87 0 + 43.95513 256.16 0 + 44.50414 91.00 0 + 44.59802 265.45 0 + 44.72106 333.13 0 + 44.74991 161.53 0 + 44.84484 121.67 0 + 44.96314 267.32 0 + 44.99217 122.18 0 + 45.11591 189.48 0 + 45.52911 53.78 0 + 45.86043 165.22 0 + 81.91210 280.97 0 + 82.91281 458.31 0 + 83.90955 1877.55 0 + 85.91010 352.85 0 + 165.82144 119.82 0 + 166.81620 22.82 0 + 167.82049 130.48 0 + 169.82058 77.40 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__NF3.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__NF3.txt new file mode 100644 index 00000000000..dc5bd77ca2c --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__NF3.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__NF3 +RECORD_TITLE: Trifluoroamine; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: Trifluoroamine +CH$NAME: NF3 +CH$COMPOUND_CLASS: other +CH$FORMULA: F3N +CH$EXACT_MASS: 70.99828 +CH$SMILES: N(F)(F)F +CH$IUPAC: InChI=1S/F3N/c1-4(2)3 +CH$LINK: CAS 7783-54-2 +CH$LINK: PUBCHEM CID:24553 +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$CHROMATOGRAPHY: KOVATS_RTI 35 +PK$SPLASH: splash10-0udi-9000000000-33a52be6317df0157dfc +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 51.99708 1 51.99933 43.31 NF2+ 1.00 + 70.99442 1 70.99773 46.69 NF3+ 1.00 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 51.99708 608.68 999 + 70.99442 301.87 495 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__NOVEC_4710.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__NOVEC_4710.txt new file mode 100644 index 00000000000..44681789b6b --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__NOVEC_4710.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__NOVEC_4710 +RECORD_TITLE: 2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanenitrile; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: 2,3,3,3-Tetrafluoro-2-(trifluoromethyl)propanenitrile +CH$NAME: NOVEC-4710 +CH$COMPOUND_CLASS: other +CH$FORMULA: C4F7N +CH$EXACT_MASS: 194.99190 +CH$SMILES: C(#N)C(C(F)(F)F)(C(F)(F)F)F +CH$IUPAC: InChI=1S/C4F7N/c5-2(1-12,3(6,7)8)4(9,10)11 +CH$LINK: CAS 42532-60-5 +CH$LINK: PUBCHEM CID:12633773 +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$CHROMATOGRAPHY: KOVATS_RTI 466 +PK$SPLASH: splash10-014i-9000000000-09c3bd261ed0be436daf +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 37.99249 1 37.99626 99.17 F2+ 1.00 + 54.99040 1 54.99785 135.56 C3F+ 1.00 + 56.99355 1 57.00093 129.46 C2NF+ 0.98 + 61.98932 1 61.99626 111.92 C2F2+ 1.00 + 68.98904 1 68.99466 81.48 CF3+ 1.00 + 69.99237 1 69.99802 80.66 [13C]F3+ 1.00 + 73.99079 1 73.99626 73.90 C3F2+ 1.00 + 75.99423 1 75.99933 67.13 C2NF2+ 1.00 + 76.99711 1 77.00269 72.43 C[13C]NF2+ 1.00 + 80.98954 1 80.99466 63.23 C2F3+ 1.00 + 80.98954 2 81.00093 140.62 C4NF+ 1.00 + 87.99520 1 87.99306 -24.27 CF4+ 1.00 + 87.99520 2 87.99933 46.95 C3NF2+ 0.97 + 92.99088 1 92.99466 40.66 C3F3+ 0.97 + 99.99051 1 99.99306 25.54 C2F4+ 1.00 + 99.99051 2 99.99933 88.23 C4NF2+ 0.98 + 100.99626 1 100.99642 1.57 C[13C]F4+ 0.88 + 100.99626 2 101.00269 63.63 C3[13C]NF2+ 1.00 + 106.99543 1 106.99773 21.54 C3NF3+ 0.99 + 107.99762 1 108.00109 32.13 C2[13C]NF3+ 1.00 + 111.99259 1 111.99306 4.23 C3F4+ 1.00 + 118.99041 1 118.99147 8.88 C2F5+ 1.00 + 118.99041 2 118.99773 61.56 C4NF3+ 1.00 + 125.99461 1 125.99614 12.13 C3NF4+ 1.00 + 130.99099 1 130.99147 3.64 C3F5+ 1.00 + 137.99533 1 137.98987 -39.56 C2F6+ 1.00 + 137.99533 2 137.99614 5.86 C4NF4+ 1.00 + 144.99604 1 144.99454 -10.34 C3NF5+ 1.00 + 149.98910 1 149.98987 5.14 C3F6+ 1.00 + 175.99134 1 175.99294 9.12 C4NF6+ 0.99 + 176.99479 1 176.99630 8.53 C3[13C]NF6+ 1.00 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 25.97267 93.81 0 + 30.98640 7641.51 50 + 37.99249 598.56 3 + 42.98888 135.77 0 + 49.98804 2412.64 16 + 54.99040 171.79 1 + 56.99355 1462.51 9 + 61.98932 200.54 1 + 68.98904 150214.86 999 + 69.99237 1445.84 9 + 73.99079 294.50 1 + 75.99423 5331.48 35 + 76.99711 96.46 0 + 80.98954 440.92 2 + 87.99520 903.41 6 + 88.04597 109.40 0 + 92.99088 877.35 5 + 93.04634 87.87 0 + 99.99051 3647.60 24 + 100.04733 421.98 2 + 100.99626 92.65 0 + 106.99543 3949.23 26 + 107.05532 536.58 3 + 107.99762 78.15 0 + 111.99259 67.11 0 + 118.99041 363.32 2 + 119.05684 33.48 0 + 125.99461 398.83 2 + 126.06994 28.95 0 + 130.99099 232.52 1 + 137.99533 87.28 0 + 144.99604 154.92 1 + 149.98910 624.77 4 + 150.07606 99.71 0 + 175.99134 5432.85 36 + 176.09407 848.11 5 + 176.99479 186.70 1 + 177.09790 22.88 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__N_HEPTANE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__N_HEPTANE.txt new file mode 100644 index 00000000000..47942646f79 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__N_HEPTANE.txt @@ -0,0 +1,140 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__N_HEPTANE +RECORD_TITLE: heptane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: heptane +CH$NAME: n-heptane +CH$COMPOUND_CLASS: CH +CH$FORMULA: C7H16 +CH$EXACT_MASS: 100.12520 +CH$SMILES: CCCCCCC +CH$IUPAC: InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 +CH$LINK: CAS 142-82-5 +CH$LINK: PUBCHEM CID:8900 +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$CHROMATOGRAPHY: KOVATS_RTI 700 +PK$SPLASH: splash10-006x-9000000000-0a6586f6882941558136 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01534 1 26.01510 -9.17 H2C2+ 0.98 + 27.02329 1 27.02293 -13.45 H3C2+ 0.98 + 28.03032 1 28.03075 15.40 H4C2+ 0.98 + 29.03905 1 29.03858 -16.30 H5C2+ 1.00 + 30.04249 1 30.04193 -18.59 H5C[13C]+ 1.00 + 37.00789 1 37.00728 -16.58 HC3+ 1.00 + 38.01563 1 38.01510 -13.90 H2C3+ 0.97 + 39.02365 1 39.02293 -18.54 H3C3+ 0.97 + 40.03071 1 40.03075 1.04 H4C3+ 0.97 + 42.04681 1 42.04640 -9.71 H6C3+ 0.97 + 43.05498 1 43.05423 -17.50 H7C3+ 1.00 + 44.05842 1 44.05758 -19.03 H7C2[13C]+ 1.00 + 45.06185 1 45.06094 -20.28 H7C[13C]2+ 1.00 + 50.01576 1 50.01510 -13.17 H2C4+ 0.96 + 51.02350 1 51.02293 -11.24 H3C4+ 0.96 + 52.03116 1 52.03075 -7.85 H4C4+ 0.96 + 53.03912 1 53.03858 -10.25 H5C4+ 0.96 + 54.04654 1 54.04640 -2.56 H6C4+ 0.96 + 55.05484 1 55.05423 -11.14 H7C4+ 0.96 + 56.06261 1 56.06205 -9.96 H8C4+ 0.96 + 57.07040 1 57.06988 -9.17 H9C4+ 1.00 + 58.07389 1 58.07323 -11.34 H9C3[13C]+ 0.95 + 62.01537 1 62.01510 -4.33 H2C5+ 1.00 + 63.02322 1 63.02293 -4.66 H3C5+ 1.00 + 65.03924 1 65.03858 -10.20 H5C5+ 1.00 + 66.04599 1 66.04193 -61.45 H5C4[13C]+ 0.31 + 66.04599 2 66.04640 6.23 H6C5+ 1.00 + 67.05483 1 67.05423 -9.00 H7C5+ 1.00 + 68.06182 1 68.05758 -62.27 H7C4[13C]+ 0.37 + 68.06182 2 68.06205 3.40 H8C5+ 1.00 + 69.07023 1 69.06988 -5.11 H9C5+ 0.95 + 70.07831 1 70.07770 -8.68 H10C5+ 0.94 + 71.08600 1 71.08553 -6.66 H11C5+ 1.00 + 72.08950 1 72.08888 -8.58 H11C4[13C]+ 0.98 + 73.09277 1 73.09224 -7.30 H11C3[13C]2+ 0.87 + 74.01687 1 74.01510 -23.89 H2C6+ 1.00 + 77.03877 1 77.03858 -2.51 H5C6+ 1.00 + 78.04579 1 78.04640 7.84 H6C6+ 1.00 + 79.05447 1 79.05423 -3.08 H7C6+ 1.00 + 83.08602 1 83.08553 -5.94 H11C6+ 1.00 + 84.09345 1 84.09335 -1.17 H12C6+ 0.94 + 85.10165 1 85.10118 -5.56 H13C6+ 1.00 + 86.10524 1 86.10453 -8.23 H13C5[13C]+ 1.00 + 91.05403 1 91.05423 2.16 H7C7+ 1.00 + 98.10900 1 98.10900 0.02 H14C7+ 1.00 + 100.12536 1 100.12465 -7.07 H16C7+ 1.00 + 101.12890 1 101.12801 -8.83 H16C6[13C]+ 1.00 + 101.12890 2 101.13093 20.06 H15[2H]C7+ 0.04 + 102.13156 1 102.13136 -1.94 H16C5[13C]2+ 1.00 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 26.01534 2825.70 13 + 27.02329 46521.32 222 + 28.03032 9333.63 44 + 29.00565 1555.11 7 + 29.03905 66157.96 316 + 30.04249 1412.73 6 + 37.00789 388.76 1 + 38.01563 1604.91 7 + 39.02365 39708.81 190 + 39.96252 202.20 0 + 39.96272 366.35 1 + 40.03071 7182.66 34 + 41.03930 135374.30 648 + 42.04681 47806.22 228 + 43.05498 208638.92 999 + 44.05842 6846.93 32 + 45.06185 48.05 0 + 50.01576 1187.52 5 + 51.02350 2680.30 12 + 52.03116 920.85 4 + 53.03912 6157.27 29 + 54.04654 2239.78 10 + 55.05484 30084.14 144 + 56.06261 71856.33 344 + 57.07040 112897.08 540 + 58.07389 5298.41 25 + 62.01537 193.39 0 + 63.02322 357.17 1 + 65.03924 996.85 4 + 66.04599 207.86 0 + 67.05483 1139.16 5 + 68.06182 189.44 0 + 69.07023 2114.01 10 + 70.07831 74422.87 356 + 71.08600 144240.97 690 + 72.02890 84.23 0 + 72.08950 8234.93 39 + 73.09277 208.93 1 + 74.01687 25.08 0 + 77.03877 323.60 1 + 78.04579 78.76 0 + 79.05447 234.76 1 + 83.08602 49.22 0 + 84.09345 708.95 3 + 85.10165 7170.75 34 + 86.10524 466.89 2 + 91.05403 57.87 0 + 98.10900 107.22 0 + 100.12536 64103.49 306 + 101.12890 4706.18 22 + 102.13156 82.35 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__N_HEXANE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__N_HEXANE.txt new file mode 100644 index 00000000000..b3d2fdb3dec --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__N_HEXANE.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__N_HEXANE +RECORD_TITLE: Hexane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: Hexane +CH$NAME: n-hexane +CH$COMPOUND_CLASS: CH +CH$FORMULA: C6H14 +CH$EXACT_MASS: 86.10955 +CH$SMILES: CCCCCC +CH$IUPAC: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 +CH$LINK: CAS 110-54-3 +CH$LINK: PUBCHEM CID:8058 +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$CHROMATOGRAPHY: KOVATS_RTI 600 +PK$SPLASH: splash10-0a4l-9000000000-e08c92563349be1112bb +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01535 1 26.01510 -9.55 H2C2+ 0.98 + 27.02329 1 27.02293 -13.45 H3C2+ 0.98 + 28.03062 1 28.03075 4.69 H4C2+ 0.98 + 29.03907 1 29.03858 -16.99 H5C2+ 0.99 + 30.04262 1 30.04193 -22.92 H5C[13C]+ 1.00 + 37.00788 1 37.00728 -16.31 HC3+ 1.00 + 38.01570 1 38.01510 -15.74 H2C3+ 0.97 + 39.02358 1 39.02293 -16.75 H3C3+ 0.97 + 40.03070 1 40.03075 1.29 H4C3+ 0.97 + 41.03940 1 41.03858 -20.06 H5C3+ 0.97 + 42.04693 1 42.04640 -12.57 H6C3+ 0.97 + 43.05501 1 43.05423 -18.19 H7C3+ 1.00 + 44.05851 1 44.05758 -21.07 H7C2[13C]+ 1.00 + 49.00989 1 49.00728 -53.33 HC4+ 1.00 + 50.01566 1 50.01510 -11.17 H2C4+ 0.96 + 51.02327 1 51.02293 -6.73 H3C4+ 0.96 + 52.03072 1 52.03075 0.61 H4C4+ 0.96 + 53.03924 1 53.03858 -12.51 H5C4+ 0.96 + 54.04629 1 54.04640 2.07 H6C4+ 0.96 + 55.05490 1 55.05423 -12.23 H7C4+ 0.96 + 56.06285 1 56.06205 -14.24 H8C4+ 0.96 + 57.07058 1 57.06988 -12.32 H9C4+ 1.00 + 58.07403 1 58.07323 -13.75 H9C3[13C]+ 0.96 + 59.07803 1 59.07659 -24.44 H9C2[13C]2+ 0.83 + 62.01661 1 62.01510 -24.32 H2C5+ 1.00 + 63.02289 1 63.02293 0.58 H3C5+ 0.95 + 65.03901 1 65.03858 -6.66 H5C5+ 1.00 + 66.04555 1 66.04193 -54.79 H5C4[13C]+ 0.15 + 66.04555 2 66.04640 12.89 H6C5+ 1.00 + 70.07783 1 70.07770 -1.83 H10C5+ 0.95 + 71.08622 1 71.08553 -9.75 H11C5+ 1.00 + 72.08947 1 72.08888 -8.16 H11C4[13C]+ 0.84 + 72.08947 2 72.09335 53.85 H12C5+ 0.95 + 85.10150 1 85.10118 -3.80 H13C6+ 0.94 + 86.10958 1 86.10900 -6.71 H14C6+ 1.00 + 87.11334 1 87.11236 -11.29 H14C5[13C]+ 1.00 + 87.11334 2 87.11528 22.25 H13[2H]C6+ 0.03 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 26.01535 2529.00 16 + 27.02329 34744.68 220 + 28.03062 8245.00 52 + 29.00400 826.33 5 + 29.03907 52891.71 336 + 30.04262 903.33 5 + 33.02308 17.43 0 + 37.00788 490.36 3 + 38.01570 1195.74 7 + 39.02358 19835.04 126 + 40.03070 4590.77 29 + 41.03940 121396.22 771 + 42.04693 48112.22 305 + 43.05501 93351.50 593 + 44.05851 3028.28 19 + 49.00989 82.03 0 + 50.01566 1161.99 7 + 51.02327 1430.15 9 + 52.03072 676.31 4 + 53.03924 3422.40 21 + 54.04629 1312.25 8 + 55.05490 13363.23 84 + 56.06285 116271.32 739 + 57.07058 157100.86 999 + 58.07403 7317.25 46 + 59.07803 143.44 0 + 62.01661 300.41 1 + 63.02289 383.71 2 + 65.03901 466.47 2 + 66.04555 263.52 1 + 70.07783 1712.95 10 + 71.08622 9619.55 61 + 72.08947 647.26 4 + 85.10150 972.68 6 + 86.10958 36722.33 233 + 87.11334 2458.67 15 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PCBTF.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PCBTF.txt new file mode 100644 index 00000000000..ec316b4d0a4 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PCBTF.txt @@ -0,0 +1,367 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__PCBTF +RECORD_TITLE: 1-chloro-4-(trifluoromethyl)benzene; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.12 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: 1-chloro-4-(trifluoromethyl)benzene +CH$NAME: PCBTF +CH$COMPOUND_CLASS: HCFC +CH$FORMULA: C7H4ClF3 +CH$EXACT_MASS: 179.99536 +CH$SMILES: C1=CC(=CC=C1C(F)(F)F)Cl +CH$IUPAC: InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H +CH$LINK: CAS 98-56-6 +CH$LINK: PUBCHEM CID:7394 +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 917 +PK$SPLASH: splash10-004i-3900000000-b5ff62dd2defac1f7559 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 25.00721 1 25.00728 2.66 HC2+ 1.00 + 26.01490 1 26.01510 7.74 H2C2+ 1.00 + 27.02300 1 27.02293 -2.72 H3C2+ 0.98 + 29.03891 1 0.00000 0.00 - 1.00 + 30.99814 1 30.99785 -9.21 CF+ 0.99 + 33.01317 1 33.01350 10.14 H2CF+ 1.00 + 34.96800 1 34.96830 8.70 Cl+ 1.00 + 35.97662 1 35.97613 -13.64 HCl+ 0.98 + 35.99962 1 35.99945 -4.68 C3+ 1.00 + 36.96615 1 36.96535 -21.53 [37Cl]+ 0.99 + 37.00779 1 37.00728 -13.88 HC3+ 0.97 + 37.51196 1 0.00000 0.00 - 1.00 + 37.97454 1 37.97318 -35.84 H[37Cl]+ 1.00 + 38.01545 1 38.01510 -9.17 H2C3+ 0.97 + 39.02331 1 39.02293 -9.83 H3C3+ 1.00 + 40.02875 1 40.02628 -61.67 H3C2[13C]+ 1.00 + 40.02875 2 40.03075 50.00 H4C3+ 1.00 + 41.03933 1 0.00000 0.00 - 1.00 + 42.04624 1 0.00000 0.00 - 1.00 + 43.05502 1 0.00000 0.00 - 1.00 + 45.01351 1 45.01350 -0.12 H2C2F+ 1.00 + 46.96847 1 46.96830 -3.53 CCl+ 1.00 + 47.01030 1 0.00000 0.00 - 1.00 + 47.97413 1 47.97613 41.67 HCCl+ 0.76 + 47.99970 1 47.99945 -5.18 C4+ 1.00 + 48.96793 1 48.96535 -52.61 C[37Cl]+ 0.86 + 49.00767 1 49.00728 -8.03 HC4+ 0.96 + 50.01554 1 50.01510 -8.77 H2C4+ 0.96 + 51.02203 1 51.02293 17.57 H3C4+ 1.00 + 52.02688 1 52.02628 -11.51 H3C3[13C]+ 1.00 + 52.02688 2 52.03075 74.41 H4C4+ 1.00 + 53.01135 1 0.00000 0.00 - 1.00 + 54.99796 1 54.99785 -1.92 C3F+ 1.00 + 56.00561 1 56.00568 1.24 HC3F+ 0.97 + 57.01411 1 57.01350 -10.62 H2C3F+ 1.00 + 58.01904 1 58.01686 -37.58 H2C2[13C]F+ 1.00 + 58.01904 2 58.02133 39.46 H3C3F+ 1.00 + 59.97805 1 59.97613 -32.03 HC2Cl+ 0.76 + 61.00601 1 61.00728 20.76 HC5+ 1.00 + 61.50179 1 0.00000 0.00 - 1.00 + 62.01075 1 62.01063 -1.91 HC4[13C]+ 0.09 + 62.50991 1 0.00000 0.00 - 1.00 + 63.01747 1 0.00000 0.00 - 1.00 + 63.51611 1 0.00000 0.00 - 1.00 + 64.01969 1 64.01191 -121.56 H2C2F2+ 1.00 + 64.01969 2 64.03075 172.78 H4C5+ 1.00 + 64.99965 1 0.00000 0.00 - 1.00 + 65.99823 1 0.00000 0.00 - 1.00 + 66.97732 1 66.97453 -41.62 HCFCl+ 0.76 + 68.00626 1 68.00568 -8.53 HC4F+ 0.96 + 68.99496 1 68.99466 -4.34 CF3+ 0.99 + 70.01932 1 70.02133 28.70 H3C4F+ 0.96 + 70.97018 1 70.96830 -26.43 C3Cl+ 0.76 + 72.00801 1 0.00000 0.00 - 1.00 + 72.05370 1 0.00000 0.00 - 1.00 + 72.51246 1 0.00000 0.00 - 1.00 + 73.00476 1 73.00728 34.47 HC6+ 0.94 + 74.01538 1 74.01510 -3.76 H2C6+ 1.00 + 75.02051 1 75.01846 -27.37 H2C5[13C]+ 0.09 + 75.02051 2 75.02293 32.21 H3C6+ 0.95 + 76.02914 1 76.03075 21.20 H4C6+ 1.00 + 77.02976 1 77.02964 -1.61 H3C4[13C]2+ 0.12 + 77.02976 2 77.03411 56.42 H4C5[13C]+ 0.78 + 78.99808 1 78.99785 -2.85 C5F+ 1.00 + 79.99809 1 80.00121 38.99 C4[13C]F+ 0.06 + 80.49827 1 0.00000 0.00 - 1.00 + 81.00924 1 81.01350 52.64 H2C5F+ 1.00 + 81.49710 1 0.00000 0.00 - 1.00 + 82.01272 1 81.99801 -179.39 H4C2FCl+ 0.76 + 82.01272 2 82.00249 -124.79 HC2F3+ 1.00 + 82.01272 3 82.01686 50.47 H2C4[13C]F+ 1.00 + 82.01272 4 82.02133 104.98 H3C5F+ 1.00 + 82.96878 1 82.96830 -5.74 C4Cl+ 1.00 + 83.97767 1 83.97613 -18.35 HC4Cl+ 1.00 + 84.98538 1 84.98395 -16.78 H2C4Cl+ 1.00 + 85.97927 1 85.97294 -73.67 HCF2Cl+ 0.76 + 85.97927 2 85.97318 -70.84 HC4[37Cl]+ 0.76 + 85.97927 3 85.98731 93.50 H2C3[13C]Cl+ 0.22 + 85.97927 4 85.99178 145.49 H3C4Cl+ 1.00 + 86.01291 1 86.01510 25.48 H2C7+ 0.93 + 86.98773 1 86.98100 -77.32 H2C4[37Cl]+ 0.99 + 86.98773 2 86.99513 85.12 H3C3[13C]Cl+ 0.05 + 88.01135 1 88.01191 6.34 H2C4F2+ 0.96 + 89.99800 1 0.00000 0.00 - 1.00 + 90.97953 1 90.97453 -54.93 HC3FCl+ 0.74 + 92.00607 1 92.00568 -4.24 HC6F+ 1.00 + 93.00754 1 93.00903 16.07 HC5[13C]F+ 0.08 + 94.02159 1 94.02133 -2.77 H3C6F+ 0.94 + 95.02927 1 95.02915 -1.21 H4C6F+ 1.00 + 95.97541 1 95.97613 7.49 HC5Cl+ 0.76 + 96.03306 1 96.03251 -5.73 H4C5[13C]F+ 1.00 + 96.98336 1 96.98395 6.13 H2C5Cl+ 0.76 + 97.03671 1 97.02596 -110.77 H4C3F3+ 1.00 + 97.03671 2 97.03586 -8.71 H4C4[13C]2F+ 0.54 + 97.99514 1 97.99178 -34.30 H3C5Cl+ 0.76 + 97.99514 2 97.99626 11.41 C5F2+ 1.00 + 99.00465 1 99.00408 -5.73 HC5F2+ 1.00 + 100.01093 1 100.00744 -34.92 HC4[13C]F2+ 0.33 + 100.01093 2 100.01191 9.78 H2C5F2+ 0.95 + 101.02021 1 101.01973 -4.72 H3C5F2+ 0.95 + 101.96828 1 101.96671 -15.42 C4FCl+ 1.00 + 102.99431 1 102.99785 34.42 C7F+ 1.00 + 104.00319 1 104.00121 -19.04 C6[13C]F+ 0.12 + 104.00319 2 104.00568 23.94 HC7F+ 1.00 + 105.01299 1 105.00903 -37.67 HC6[13C]F+ 0.16 + 105.01299 2 105.01350 4.90 H2C7F+ 1.00 + 106.01380 1 106.01686 28.86 H2C6[13C]F+ 0.19 + 106.01380 2 106.02133 71.03 H3C7F+ 1.00 + 107.02876 1 107.02468 -38.08 H3C6[13C]F+ 0.09 + 107.02876 2 107.02915 3.69 H4C7F+ 1.00 + 107.97712 1 107.97613 -9.18 HC6Cl+ 1.00 + 108.03254 1 108.03251 -0.28 H4C6[13C]F+ 0.99 + 108.97820 1 108.97948 11.78 HC5[13C]Cl+ 0.06 + 109.98653 1 109.99178 47.73 H3C6Cl+ 0.72 + 110.99969 1 110.99960 -0.77 H4C6Cl+ 1.00 + 112.00515 1 112.00296 -19.56 H4C5[13C]Cl+ 0.65 + 112.99779 1 112.99641 -12.21 H4C3F2Cl+ 0.73 + 112.99779 2 112.99665 -10.05 H4C6[37Cl]+ 1.00 + 114.02217 1 114.02756 47.25 H4C6F2+ 0.94 + 114.97640 1 114.97453 -16.24 HC5FCl+ 0.76 + 116.99168 1 116.99018 -12.80 H3C5FCl+ 0.76 + 116.99168 2 116.99466 25.48 C5F3+ 1.00 + 118.00345 1 117.99801 -46.12 H4C5FCl+ 0.73 + 118.00345 2 118.00249 -8.17 HC5F3+ 0.95 + 118.06767 1 0.00000 0.00 - 1.00 + 119.01120 1 119.01031 -7.47 H2C5F3+ 0.99 + 120.01443 1 120.01367 -6.37 H2C4[13C]F3+ 1.00 + 120.01443 2 120.01814 30.88 H3C5F3+ 1.00 + 121.98276 1 121.97294 -80.54 HC4F2Cl+ 1.00 + 121.98276 2 121.99178 73.94 H3C7Cl+ 1.00 + 121.98276 3 121.99626 110.65 C7F2+ 1.00 + 123.00482 1 123.00408 -5.99 HC7F2+ 1.00 + 124.01102 1 124.00744 -28.89 HC6[13C]F2+ 0.34 + 124.01102 2 124.01191 7.16 H2C7F2+ 0.93 + 125.02112 1 125.01973 -11.10 H3C7F2+ 0.95 + 126.02796 1 126.02756 -3.19 H4C7F2+ 0.99 + 127.03205 1 127.02644 -44.14 H3C5[13C]2F2+ 0.11 + 127.03205 2 127.03091 -8.95 H4C6[13C]F2+ 1.00 + 127.98248 1 127.98236 -0.96 H2C6FCl+ 1.00 + 128.98942 1 128.99018 5.91 H3C6FCl+ 0.72 + 128.98942 2 128.99466 40.63 C6F3+ 0.94 + 129.99960 1 0.00000 0.00 - 1.00 + 131.00101 1 0.00000 0.00 - 1.00 + 131.99658 1 0.00000 0.00 - 1.00 + 132.99523 1 0.00000 0.00 - 1.00 + 134.97961 1 134.98076 8.52 H2C5F2Cl+ 0.82 + 136.97950 1 136.97781 -12.33 H2C5F2[37Cl]+ 1.00 + 140.99124 1 140.99018 -7.50 H3C7FCl+ 0.84 + 140.99124 2 140.99466 24.26 C7F3+ 1.00 + 141.99767 1 141.99354 -29.10 H3C6[13C]FCl+ 0.38 + 141.99767 2 141.99801 2.38 H4C7FCl+ 0.76 + 141.99767 3 141.99802 2.43 C6[13C]F3+ 0.49 + 141.99767 4 142.00249 33.92 HC7F3+ 1.00 + 143.01106 1 143.01031 -5.24 H2C7F3+ 0.93 + 144.01952 1 144.01814 -9.61 H3C7F3+ 0.93 + 145.02831 1 0.00000 0.00 - 1.00 + 146.03163 1 0.00000 0.00 - 1.00 + 147.03352 1 0.00000 0.00 - 1.00 + 147.98800 1 147.98859 3.96 H3C6F2Cl+ 0.76 + 152.97239 1 152.97134 -6.87 HC5F3Cl+ 0.76 + 158.98212 1 158.98076 -8.55 H2C7F2Cl+ 1.00 + 159.98951 1 159.98412 -33.72 H2C6[13C]F2Cl+ 0.08 + 159.98951 2 159.98859 -5.78 H3C7F2Cl+ 0.72 + 160.07018 1 0.00000 0.00 - 1.00 + 160.99815 1 0.00000 0.00 - 1.00 + 162.00021 1 0.00000 0.00 - 1.00 + 162.08163 1 0.00000 0.00 - 1.00 + 162.99494 1 0.00000 0.00 - 1.00 + 163.99821 1 0.00000 0.00 - 1.00 + 164.08024 1 0.00000 0.00 - 1.00 + 178.98913 1 178.98699 -11.96 H3C7F3Cl+ 0.70 + 179.07704 1 0.00000 0.00 - 1.00 + 179.99770 1 179.99481 -16.03 H4C7F3Cl+ 1.00 + 180.99867 1 180.99817 -2.77 H4C6[13C]F3Cl+ 1.00 + 180.99867 2 181.00109 13.37 H3[2H]C7F3Cl+ 0.01 + 181.99460 1 181.99186 -15.04 H4C7F3[37Cl]+ 1.00 + 182.08396 1 0.00000 0.00 - 1.00 + 182.99748 1 182.99522 -12.36 H4C6[13C]F3[37Cl]+ 1.00 + 182.99748 2 182.99814 3.61 H3[2H]C7F3[37Cl]+ 0.01 + 183.08809 1 0.00000 0.00 - 1.00 + 184.00144 1 183.99857 -15.58 H4C5[13C]2F3[37Cl]+ 1.00 +PK$NUM_PEAK: 145 +PK$PEAK: m/z int. rel.int. + 25.00721 588.07 0 + 26.01490 3703.32 6 + 27.02300 4756.39 7 + 29.03891 754.63 1 + 30.99814 14732.74 24 + 33.01317 507.75 0 + 34.96800 3877.20 6 + 35.97662 2190.23 3 + 35.99962 1403.03 2 + 36.96615 1265.04 2 + 37.00779 16949.87 27 + 37.51196 794.33 1 + 37.97454 635.13 1 + 38.01545 20020.22 32 + 39.02331 8530.69 14 + 40.02875 271.47 0 + 41.03933 2935.68 4 + 42.04624 342.79 0 + 43.05502 3034.77 4 + 45.01351 397.77 0 + 46.96847 2983.11 4 + 47.01030 307.40 0 + 47.97413 429.20 0 + 47.99970 1183.60 1 + 48.96793 1168.46 1 + 49.00767 14519.24 23 + 50.01554 116641.15 192 + 51.02203 35857.76 59 + 52.02688 1529.32 2 + 53.01135 1416.69 2 + 54.99796 1540.65 2 + 56.00561 4084.59 6 + 57.01411 15358.72 25 + 58.01904 463.62 0 + 59.97805 3941.98 6 + 61.00601 11158.33 18 + 61.50179 468.69 0 + 62.01075 18008.22 29 + 62.50991 3080.54 5 + 63.01747 16591.53 27 + 63.51611 779.65 1 + 64.01969 563.20 0 + 64.99965 804.38 1 + 65.99823 438.34 0 + 66.97732 813.93 1 + 68.00626 6957.68 11 + 68.99496 67277.14 110 + 70.01932 2267.04 3 + 70.97018 421.56 0 + 72.00801 10800.11 17 + 72.05370 1490.77 2 + 72.51246 1104.61 1 + 73.00476 23860.17 39 + 74.01538 85360.32 140 + 75.02051 169607.91 279 + 76.02914 27937.94 46 + 77.02976 2449.92 4 + 78.99808 3149.48 5 + 79.99809 15640.85 25 + 80.49827 12907.93 21 + 81.00924 10657.09 17 + 81.49710 2843.47 4 + 82.01272 592.71 0 + 82.96878 95.78 0 + 83.97767 8133.86 13 + 84.98538 14739.40 24 + 85.97927 3601.96 5 + 86.01291 2496.56 4 + 86.98773 5637.45 9 + 88.01135 2779.42 4 + 89.99800 2844.84 4 + 90.97953 3380.22 5 + 92.00607 3315.72 5 + 93.00754 9524.46 15 + 94.02159 13741.80 22 + 95.02927 72101.88 118 + 95.97541 302.64 0 + 96.03306 4411.42 7 + 96.98336 1377.91 2 + 97.03671 249.69 0 + 97.99514 1329.69 2 + 99.00465 31091.98 51 + 100.01093 5883.18 9 + 101.02021 4441.74 7 + 101.96828 279.84 0 + 102.99431 1758.21 2 + 104.00319 2944.91 4 + 105.01299 2365.80 3 + 106.01380 1463.49 2 + 107.02876 6924.99 11 + 107.97712 1422.60 2 + 108.03254 548.28 0 + 108.97820 6687.91 11 + 109.98653 1702.05 2 + 110.99969 37750.31 62 + 112.00515 3900.29 6 + 112.99779 11812.98 19 + 114.02217 1487.99 2 + 114.97640 696.13 1 + 116.99168 1085.91 1 + 118.00345 2086.96 3 + 118.06767 91.23 0 + 119.01120 11548.26 19 + 120.01443 505.31 0 + 121.98276 131.72 0 + 123.00482 5627.80 9 + 124.01102 1532.71 2 + 125.02112 80782.81 133 + 126.02796 27371.80 45 + 127.03205 1889.59 3 + 127.98248 114.96 0 + 128.98942 3603.36 5 + 129.99960 180795.70 297 + 131.00101 12310.59 20 + 131.99658 57018.66 93 + 132.99523 4130.82 6 + 134.97961 2070.73 3 + 136.97950 279.05 0 + 140.99124 1809.07 2 + 141.99767 312.34 0 + 143.01106 13230.41 21 + 144.01952 13276.28 21 + 145.02831 385240.81 634 + 146.03163 28026.10 46 + 147.03352 667.14 1 + 147.98800 296.10 0 + 152.97239 338.70 0 + 158.98212 1596.34 2 + 159.98951 3484.56 5 + 160.07018 241.97 0 + 160.99815 275784.09 454 + 162.00021 20123.07 33 + 162.08163 2231.74 3 + 162.99494 84830.64 139 + 163.99821 5792.39 9 + 164.08024 634.74 1 + 178.98913 23145.91 38 + 179.07704 2480.34 4 + 179.99770 606692.45 999 + 180.99867 48521.34 79 + 181.99460 188241.46 309 + 182.08396 20438.04 33 + 182.99748 8805.11 14 + 183.08809 1600.75 2 + 184.00144 134.00 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PCE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PCE.txt new file mode 100644 index 00000000000..7589209b545 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PCE.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__PCE +RECORD_TITLE: 1,1,2,2-Tetrachloroethene; 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$NAME: 1,1,2,2-Tetrachloroethene +CH$NAME: PCE +CH$COMPOUND_CLASS: VSLS - Cl +CH$FORMULA: C2Cl4 +CH$EXACT_MASS: 163.87541 +CH$SMILES: C(=C(Cl)Cl)(Cl)Cl +CH$IUPAC: InChI=1S/C2Cl4/c3-1(4)2(5)6 +CH$LINK: CAS 127-18-4 +CH$LINK: PUBCHEM CID:31373 +AC$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 714 +PK$SPLASH: splash10-02u0-1900000000-7400dadafcd8d895e4ef +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 34.96851 1 34.96830 -5.89 Cl+ 0.76 + 46.96833 1 46.96830 -0.55 CCl+ 0.76 + 58.96800 1 58.96830 5.16 C2Cl+ 0.76 + 81.93688 1 81.93716 3.38 CCl2+ 0.95 + 83.93342 1 83.93421 9.37 CCl[37Cl]+ 1.00 + 85.93177 1 85.93126 -5.97 C[37Cl]2+ 1.00 + 93.93638 1 93.93716 8.27 C2Cl2+ 0.96 + 94.93975 1 94.94051 8.02 C[13C]Cl2+ 0.75 + 95.93369 1 95.93421 5.39 C2Cl[37Cl]+ 0.92 + 116.90524 1 116.90601 6.58 CCl3+ 1.00 + 128.90570 1 128.90601 2.40 C2Cl3+ 1.00 + 129.90870 1 129.90936 5.11 C[13C]Cl3+ 1.00 + 130.90284 1 130.90306 1.68 C2Cl2[37Cl]+ 0.98 + 131.90608 1 131.90641 2.53 C[13C]Cl2[37Cl]+ 1.00 + 132.89981 1 132.90011 2.25 C2Cl[37Cl]2+ 1.00 + 134.89686 1 134.89716 2.22 C2[37Cl]3+ 1.00 + 163.87469 1 163.87486 1.05 C2Cl4+ 1.00 + 164.87923 1 164.87822 -6.14 C[13C]Cl4+ 1.00 + 165.87200 1 165.87191 -0.53 C2Cl3[37Cl]+ 0.99 + 166.87428 1 166.87527 5.91 C[13C]Cl3[37Cl]+ 1.00 + 167.86874 1 167.86896 1.32 C2Cl2[37Cl]2+ 0.99 + 168.87054 1 168.87232 10.52 C[13C]Cl2[37Cl]2+ 1.00 + 169.86574 1 169.86601 1.60 C2Cl[37Cl]3+ 1.00 + 171.86087 1 171.86306 12.75 C2[37Cl]4+ 1.00 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 34.96851 1997.25 60 + 46.96833 4200.97 127 + 58.96800 3084.74 93 + 81.93688 1928.23 58 + 82.93725 378.96 11 + 83.93342 1127.06 34 + 85.93177 142.48 4 + 93.93638 9385.23 285 + 94.93975 270.50 8 + 95.93369 6307.60 191 + 116.90524 138.40 4 + 118.90462 203.37 6 + 128.90570 23468.38 714 + 129.90870 426.99 12 + 130.90284 23104.04 702 + 131.90608 426.02 12 + 132.89981 7194.30 218 + 134.89686 629.65 19 + 163.87469 25587.08 778 + 164.87923 387.46 11 + 165.87200 32833.95 999 + 166.87428 490.97 14 + 167.86874 15847.47 482 + 168.87054 317.87 9 + 169.86574 3257.52 99 + 171.86087 204.92 6 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PFC_116.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PFC_116.txt new file mode 100644 index 00000000000..3c499350959 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PFC_116.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__PFC_116 +RECORD_TITLE: hexafluoroethane; 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$NAME: hexafluoroethane +CH$NAME: PFC-116 +CH$COMPOUND_CLASS: PFC +CH$FORMULA: C2F6 +CH$EXACT_MASS: 137.99042 +CH$SMILES: C(C(F)(F)F)(F)(F)F +CH$IUPAC: InChI=1S/C2F6/c3-1(4,5)2(6,7)8 +CH$LINK: CAS 76-16-4 +CH$LINK: PUBCHEM CID:6431 +AC$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 206 +PK$SPLASH: splash10-014i-9500000000-f86c52fca71e64529788 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99730 1 30.99785 17.89 CF+ 1.00 + 49.99497 1 49.99626 25.76 CF2+ 1.00 + 118.98973 1 118.99147 14.60 C2F5+ 0.99 + 119.99516 1 119.99482 -2.82 C[13C]F5+ 1.00 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 30.99730 352.55 45 + 49.99497 232.89 30 + 68.99319 7714.00 999 + 69.99441 47.66 6 + 118.98973 5116.56 662 + 119.99516 71.99 9 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PFC_218.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PFC_218.txt new file mode 100644 index 00000000000..8237bb4c8cb --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PFC_218.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__PFC_218 +RECORD_TITLE: octafluoropropane; 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$NAME: octafluoropropane +CH$NAME: PFC-218 +CH$COMPOUND_CLASS: PFC +CH$FORMULA: C3F8 +CH$EXACT_MASS: 187.98723 +CH$SMILES: C(C(F)(F)F)(C(F)(F)F)(F)F +CH$IUPAC: InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11 +CH$LINK: CAS 76-19-7 +CH$LINK: PUBCHEM CID:6432 +AC$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 300 +PK$SPLASH: splash10-014i-9300000000-7946ff5831d04945c849 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 99.99158 1 99.99306 14.84 C2F4+ 1.00 + 118.98967 1 118.99147 15.10 C2F5+ 1.00 + 168.98688 1 168.98827 8.25 C3F7+ 0.98 + 169.98701 1 169.99163 27.17 C2[13C]F7+ 1.00 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 68.99327 6508.08 999 + 69.99697 43.60 6 + 99.99158 469.36 72 + 118.98967 661.70 101 + 168.98688 2296.02 352 + 169.98701 27.71 4 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PFC_318.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PFC_318.txt new file mode 100644 index 00000000000..3775e2afb5f --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PFC_318.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__PFC_318 +RECORD_TITLE: Octafluorocyclobutane; 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$NAME: Octafluorocyclobutane +CH$NAME: PFC-318 +CH$NAME: PFC-c318 +CH$COMPOUND_CLASS: PFC +CH$FORMULA: C4F8 +CH$EXACT_MASS: 199.98723 +CH$SMILES: C1(C(C(C1(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10 +CH$LINK: CAS 115-25-3 +CH$LINK: PUBCHEM CID:8263 +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$CHROMATOGRAPHY: KOVATS_RTI 388 +PK$SPLASH: splash10-001j-8900000000-547f4ebb5f6030f25898 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99757 1 30.99785 9.18 CF+ 1.00 + 49.99588 1 49.99626 7.56 CF2+ 1.00 + 61.99496 1 61.99626 20.93 C2F2+ 1.00 + 73.99545 1 73.99626 10.92 C3F2+ 1.00 + 80.99358 1 80.99466 13.35 C2F3+ 1.00 + 92.99327 1 92.99466 14.96 C3F3+ 1.00 + 99.99154 1 99.99306 15.24 C2F4+ 1.00 + 100.99570 1 100.99642 7.12 C[13C]F4+ 1.00 + 111.99194 1 111.99306 10.04 C3F4+ 1.00 + 130.99013 1 130.99147 10.21 C3F5+ 1.00 + 131.99285 1 131.99482 14.94 C2[13C]F5+ 1.00 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 30.99757 1365.68 68 + 49.99588 846.31 42 + 61.99496 114.77 5 + 73.99545 179.79 9 + 80.99358 186.47 9 + 92.99327 1304.50 65 + 99.99154 15769.95 792 + 100.99570 340.68 17 + 111.99194 190.61 9 + 130.99013 19887.86 999 + 131.99285 610.73 30 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PFNMM.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PFNMM.txt new file mode 100644 index 00000000000..ba1084d0e5e --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PFNMM.txt @@ -0,0 +1,211 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__PFNMM +RECORD_TITLE: Perfluoro-N-methylmorpholine; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.19 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: Perfluoro-N-methylmorpholine +CH$NAME: PFNMM +CH$COMPOUND_CLASS: other +CH$FORMULA: C5F11NO +CH$EXACT_MASS: 298.98042 +CH$SMILES: C1(C(OC(C(N1C(F)(F)F)(F)F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C5F11NO/c6-1(7)3(10,11)18-4(12,13)2(8,9)17(1)5(14,15)16 +CH$LINK: CAS 382-28-5 +CH$LINK: PUBCHEM CID:67839 +SP$LINK: MC18-001 240403.1435.tank.5 +AC$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 531 +PK$SPLASH: splash10-00kb-9300000000-a8c4e5c230db3823461e +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 30.99838 1 0.00000 0.00 - 1.00 + 38.00398 1 38.00253 -38.27 C2N+ 1.00 + 42.99955 1 42.99785 -39.43 C2F+ 1.00 + 45.00073 1 45.00093 4.41 CNF+ 1.00 + 46.99310 1 46.99277 -7.04 COF+ 1.00 + 47.99628 1 47.99612 -3.25 [13C]OF+ 1.00 + 47.99628 2 47.99945 66.08 C4+ 1.00 + 49.99651 1 49.99626 -5.05 CF2+ 1.00 + 50.99976 1 50.99961 -2.89 [13C]F2+ 1.00 + 53.99833 1 53.99744 -16.48 C2NO+ 1.00 + 57.00099 1 57.00093 -1.08 C2NF+ 0.98 + 61.99626 1 61.99626 -0.04 C2F2+ 0.98 + 63.99956 1 63.99933 -3.57 CNF2+ 1.00 + 65.99032 1 65.99117 12.92 COF2+ 1.00 + 68.99489 1 68.99466 -3.32 CF3+ 1.00 + 69.99809 1 69.99802 -1.06 [13C]F3+ 1.00 + 72.49690 1 0.00000 0.00 - 1.00 + 72.99895 1 72.99584 -42.56 C2NOF+ 1.00 + 75.99916 1 75.99933 2.26 C2NF2+ 1.00 + 77.00156 1 76.99637 -67.44 C2[15N]F2+ 0.18 + 77.00156 2 77.00269 14.63 C[13C]NF2+ 1.00 + 77.99078 1 77.99117 5.03 C2OF2+ 1.00 + 80.99472 1 80.99466 -0.73 C2F3+ 0.99 + 81.99749 1 81.99802 6.41 C[13C]F3+ 1.00 + 87.99920 1 87.99306 -69.73 CF4+ 1.00 + 87.99920 2 87.99933 1.50 C3NF2+ 1.00 + 91.99452 1 91.99425 -2.97 C2NOF2+ 1.00 + 92.99587 1 92.99128 -49.34 C2[15N]OF2+ 0.10 + 92.99587 2 92.99466 -13.00 C3F3+ 1.00 + 92.99587 3 92.99760 18.62 C[13C]NOF2+ 0.62 + 94.99750 1 94.99773 2.47 C2NF3+ 1.00 + 96.00054 1 96.00109 5.73 C[13C]NF3+ 1.00 + 96.98999 1 96.98958 -4.27 C2OF3+ 1.00 + 97.99371 1 97.99293 -7.96 C[13C]OF3+ 1.00 + 97.99371 2 97.99379 0.84 C2[17O]F3+ 0.02 + 98.99349 1 98.99265 -8.49 CNOF3+ 1.00 + 98.99349 2 98.99382 3.35 C2[18O]F3+ 1.00 + 99.99369 1 99.99306 -6.26 C2F4+ 1.00 + 100.99673 1 100.99642 -3.08 C[13C]F4+ 1.00 + 101.99966 1 101.99117 -83.21 C4OF2+ 1.00 + 101.99966 2 101.99614 -34.53 CNF4+ 1.00 + 101.99966 3 101.99977 1.12 [13C]2F4+ 1.00 + 106.99846 1 106.99773 -6.78 C3NF3+ 1.00 + 113.99679 1 113.99614 -5.72 C2NF4+ 1.00 + 114.99867 1 114.99949 7.16 C[13C]NF4+ 1.00 + 115.98868 1 115.98798 -6.05 C2OF4+ 0.98 + 115.98868 2 115.99425 47.99 C4NOF2+ 0.96 + 118.99238 1 118.99147 -7.67 C2F5+ 1.00 + 119.99543 1 119.99482 -5.07 C[13C]F5+ 1.00 + 122.99536 1 122.99265 -22.04 C3NOF3+ 1.00 + 125.99570 1 125.99614 3.48 C3NF4+ 0.97 + 126.06363 1 0.00000 0.00 - 1.00 + 132.99517 1 132.99454 -4.73 C2NF5+ 1.00 + 141.99190 1 141.99105 -5.97 C3NOF4+ 1.00 + 142.99386 1 142.98809 -40.37 C3[15N]OF4+ 0.11 + 142.99386 2 142.99147 -16.73 C4F5+ 0.96 + 142.99386 3 142.99441 3.83 C2[13C]NOF4+ 1.00 + 144.99492 1 144.99454 -2.61 C3NF5+ 1.00 + 145.06729 1 0.00000 0.00 - 1.00 + 145.99721 1 145.99158 -38.59 C3[15N]F5+ 0.12 + 145.99721 2 145.99790 4.70 C2[13C]NF5+ 1.00 + 146.07514 1 0.00000 0.00 - 1.00 + 163.99480 1 163.99294 -11.32 C3NF6+ 0.99 + 164.99658 1 164.99630 -1.70 C2[13C]NF6+ 1.00 + 165.07780 1 0.00000 0.00 - 1.00 + 165.98749 1 165.98479 -16.30 C3OF6+ 0.99 + 166.98966 1 166.98814 -9.10 C2[13C]OF6+ 1.00 + 172.99255 1 172.98946 -17.89 C4NOF5+ 1.00 + 182.99269 1 182.99135 -7.34 C3NF7+ 0.97 + 183.08264 1 0.00000 0.00 - 1.00 + 191.98962 1 191.98786 -9.17 C4NOF6+ 1.00 + 192.99173 1 192.99121 -2.67 C3[13C]NOF6+ 1.00 + 192.99173 2 192.99208 1.79 C4N[17O]F6+ 0.01 + 193.08521 1 0.00000 0.00 - 1.00 + 193.99558 1 193.99210 -17.91 C4N[18O]F6+ 1.00 + 193.99558 2 193.99457 -5.21 C2[13C]2NOF6+ 0.51 + 201.99190 1 201.98975 -10.64 C3NF8+ 0.97 + 202.08863 1 0.00000 0.00 - 1.00 + 213.99143 1 213.98975 -7.85 C4NF8+ 0.96 + 214.09717 1 0.00000 0.00 - 1.00 + 229.98521 1 229.98467 -2.37 C4NOF8+ 1.00 + 230.09546 1 0.00000 0.00 - 1.00 + 230.98812 1 230.98170 -27.79 C4[15N]OF8+ 0.16 + 230.98812 2 230.98802 -0.43 C3[13C]NOF8+ 1.00 + 232.99034 1 232.98815 -9.38 C4NF9+ 1.00 + 260.98476 1 0.00000 0.00 - 1.00 + 279.98271 1 0.00000 0.00 - 1.00 + 280.11531 1 0.00000 0.00 - 1.00 + 280.98604 1 0.00000 0.00 - 1.00 + 281.12393 1 0.00000 0.00 - 1.00 + 298.97823 1 0.00000 0.00 - 1.00 + 299.12288 1 0.00000 0.00 - 1.00 + 299.98289 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 77 +PK$PEAK: m/z int. rel.int. + 30.99838 54321.93 48 + 38.00398 68.57 0 + 42.99955 77.18 0 + 45.00073 630.55 0 + 46.99310 18860.12 16 + 47.99628 173.40 0 + 49.99651 82006.84 72 + 50.99976 772.65 0 + 53.99833 152.58 0 + 57.00099 948.91 0 + 61.99626 1572.83 1 + 63.99956 896.10 0 + 65.99032 917.59 0 + 68.99489 759849.56 675 + 69.99809 7028.58 6 + 72.49690 1068.31 0 + 72.99895 54.70 0 + 75.99916 15716.62 13 + 77.00156 335.12 0 + 77.99078 541.34 0 + 80.99472 10258.06 9 + 81.99749 174.95 0 + 87.99920 25.98 0 + 91.99452 7168.68 6 + 92.99587 271.84 0 + 94.99750 24669.77 21 + 96.00054 533.47 0 + 96.98999 39991.13 35 + 97.99371 800.95 0 + 98.99349 18.85 0 + 99.99369 1123455.92 999 + 100.99673 21467.94 19 + 101.99966 125.14 0 + 106.99846 186.59 0 + 113.99679 377964.03 336 + 114.99867 8087.80 7 + 115.98868 1295.37 1 + 118.99238 201419.91 179 + 119.99543 3767.66 3 + 122.99536 35.67 0 + 125.99570 636.57 0 + 126.06363 76.26 0 + 132.99517 153.15 0 + 141.99190 21362.73 18 + 142.99386 722.97 0 + 144.99492 15157.33 13 + 145.06729 1885.03 1 + 145.99721 476.27 0 + 146.07514 24.96 0 + 163.99480 131256.88 116 + 164.99658 3748.66 3 + 165.07780 492.94 0 + 165.98749 6582.63 5 + 166.98966 175.11 0 + 172.99255 14.27 0 + 182.99269 609.54 0 + 183.08264 32.69 0 + 191.98962 67645.51 60 + 192.99173 2717.64 2 + 193.08521 228.87 0 + 193.99558 101.91 0 + 201.99190 2001.23 1 + 202.08863 300.32 0 + 213.99143 487.36 0 + 214.09717 24.27 0 + 229.98521 6586.82 5 + 230.09546 836.91 0 + 230.98812 147.91 0 + 232.99034 28.29 0 + 260.98476 35.35 0 + 279.98271 31454.29 27 + 280.11531 3988.85 3 + 280.98604 1576.92 1 + 281.12393 151.75 0 + 298.97823 1870.88 1 + 299.12288 224.98 0 + 299.98289 78.78 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PFTEA.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PFTEA.txt new file mode 100644 index 00000000000..cdeaf7f65d4 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PFTEA.txt @@ -0,0 +1,139 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__PFTEA +RECORD_TITLE: Perfluorotriethylamine; GC-EI-TOF; MS; EI 70 eV +DATE: 2026.02.19 +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$NAME: Perfluorotriethylamine +CH$NAME: PFTEA +CH$COMPOUND_CLASS: other +CH$FORMULA: C6F15N +CH$EXACT_MASS: 370.97912 +CH$SMILES: C(C(F)(F)F)(N(C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F)(F)F +CH$IUPAC: InChI=1S/C6F15N/c7-1(8,9)4(16,17)22(5(18,19)2(10,11)12)6(20,21)3(13,14)15 +CH$LINK: CAS 359-70-6 +CH$LINK: PUBCHEM CID:78986 +SP$LINK: MC18-001 240403.1435.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$CHROMATOGRAPHY: KOVATS_RTI 605 +PK$SPLASH: splash10-014i-2910000000-09cfb07dcb633d161e35 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 27.01539 1 0.00000 0.00 - 1.00 + 30.99850 1 0.00000 0.00 - 1.00 + 43.99014 1 0.00000 0.00 - 1.00 + 44.99867 1 45.00093 50.19 CNF+ 1.00 + 49.99649 1 49.99626 -4.65 CF2+ 1.00 + 51.00104 1 50.99961 -27.99 [13C]F2+ 1.00 + 57.00080 1 57.00093 2.26 C2NF+ 1.00 + 61.99628 1 61.99626 -0.36 C2F2+ 1.00 + 63.99931 1 63.99933 0.34 CNF2+ 1.00 + 68.99482 1 68.99466 -2.31 CF3+ 1.00 + 69.99802 1 69.99802 -0.06 [13C]F3+ 1.00 + 75.99915 1 75.99933 2.39 C2NF2+ 1.00 + 77.00112 1 76.99637 -61.73 C2[15N]F2+ 0.24 + 77.00112 2 77.00269 20.34 C[13C]NF2+ 1.00 + 80.99479 1 80.99466 -1.59 C2F3+ 0.98 + 87.99909 1 87.99306 -68.48 CF4+ 1.00 + 87.99909 2 87.99933 2.75 C3NF2+ 1.00 + 92.99385 1 92.99466 8.72 C3F3+ 1.00 + 94.99750 1 94.99773 2.47 C2NF3+ 1.00 + 95.99950 1 95.99477 -49.27 C2[15N]F3+ 0.25 + 95.99950 2 96.00109 16.56 C[13C]NF3+ 1.00 + 96.99025 1 0.00000 0.00 - 1.00 + 99.99310 1 99.99306 -0.36 C2F4+ 1.00 + 100.99648 1 100.99642 -0.60 C[13C]F4+ 1.00 + 106.99695 1 106.99773 7.34 C3NF3+ 1.00 + 113.99648 1 113.99614 -3.00 C2NF4+ 1.00 + 114.99792 1 114.99949 13.68 C[13C]NF4+ 1.00 + 118.99246 1 118.99147 -8.34 C2F5+ 1.00 + 119.23562 1 0.00000 0.00 - 1.00 + 119.99555 1 119.99482 -6.07 C[13C]F5+ 1.00 + 120.99889 1 120.99454 -35.94 CNF5+ 1.00 + 120.99889 2 120.99818 -5.89 [13C]2F5+ 1.00 + 125.99616 1 125.99614 -0.17 C3NF4+ 0.97 + 130.99167 1 130.99147 -1.55 C3F5+ 1.00 + 141.99182 1 0.00000 0.00 - 1.00 + 144.99463 1 144.99454 -0.61 C3NF5+ 0.98 + 145.06752 1 0.00000 0.00 - 1.00 + 145.99660 1 145.99790 8.88 C2[13C]NF5+ 1.00 + 163.99473 1 163.99294 -10.89 C3NF6+ 0.99 + 164.99682 1 164.99630 -3.16 C2[13C]NF6+ 1.00 + 165.07747 1 0.00000 0.00 - 1.00 + 165.99915 1 165.99333 -35.04 C2[13C][15N]F6+ 0.44 + 165.99915 2 165.99965 3.04 C[13C]2NF6+ 1.00 + 175.99519 1 175.99294 -12.76 C4NF6+ 1.00 + 194.99215 1 194.99135 -4.12 C4NF7+ 0.96 + 213.99150 1 213.98975 -8.17 C4NF8+ 0.99 + 214.09096 1 0.00000 0.00 - 1.00 + 214.99373 1 214.99311 -2.90 C3[13C]NF8+ 1.00 + 215.09741 1 0.00000 0.00 - 1.00 + 215.99753 1 215.99014 -34.21 C3[13C][15N]F8+ 0.49 + 215.99753 2 215.99646 -4.95 C2[13C]2NF8+ 1.00 + 263.98743 1 0.00000 0.00 - 1.00 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 27.01539 78.68 0 + 30.99850 59740.56 29 + 43.99014 295.95 0 + 44.99867 166.95 0 + 49.99649 40448.31 20 + 51.00104 311.62 0 + 57.00080 428.10 0 + 61.99628 792.05 0 + 63.99931 166.94 0 + 68.99482 573929.09 288 + 69.99802 5945.58 2 + 75.99915 8999.83 4 + 77.00112 137.24 0 + 80.99479 2860.62 1 + 87.99909 169.15 0 + 92.99385 117.70 0 + 94.99750 9720.13 4 + 95.99950 144.85 0 + 96.99025 348.64 0 + 99.99310 79751.51 40 + 100.99648 1660.46 0 + 106.99695 166.66 0 + 113.99648 182588.75 91 + 114.99792 3914.96 1 + 118.99246 1990294.07 999 + 119.23562 42.37 0 + 119.99555 39965.33 20 + 120.99889 186.30 0 + 125.99616 621.15 0 + 130.99167 198.02 0 + 141.99182 20.49 0 + 144.99463 3473.61 1 + 145.06752 410.53 0 + 145.99660 44.29 0 + 163.99473 420046.61 210 + 164.99682 12894.79 6 + 165.07747 1639.10 0 + 165.99915 117.02 0 + 175.99519 26.98 0 + 194.99215 798.35 0 + 213.99150 265413.42 133 + 214.09096 33221.16 16 + 214.99373 10538.11 5 + 215.09741 1209.98 0 + 215.99753 88.38 0 + 263.98743 163.64 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PROPANE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PROPANE.txt new file mode 100644 index 00000000000..69a570e18d1 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__PROPANE.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__PROPANE +RECORD_TITLE: propane; GC-EI-TOF; MS; EI 70 eV +DATE: 2025.11.25 +AUTHORS: Begley Alina, Constantin Lionel, Myriam Guillevic, Schlauri Paul, Schneider Livia, Reimann Stefan +LICENSE: CC BY +COPYRIGHT: Empa - Air Pollution / Environmental Technology +PROJECT: HALOHUNTER Discovering halogenated compounds in the atmosphere with non-target screening of preconcentrated air samples +CH$NAME: propane +CH$COMPOUND_CLASS: CH +CH$FORMULA: C3H8 +CH$EXACT_MASS: 44.06260 +CH$SMILES: CCC +CH$IUPAC: InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 +CH$LINK: CAS 74-98-6 +CH$LINK: PUBCHEM CID:6334 +AC$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 300 +PK$SPLASH: splash10-002f-9000000000-336b325a3ce999619f0d +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 35.99891 1 35.99945 15.04 C3+ 0.97 + 37.00675 1 37.00728 14.23 HC3+ 0.97 + 38.01452 1 38.01510 15.30 H2C3+ 0.97 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 26.01453 21739.78 31 + 27.02240 172450.14 252 + 28.03026 331320.63 485 + 29.03818 682104.72 999 + 30.04163 16962.79 24 + 31.04519 62.54 0 + 35.99891 5359.81 7 + 37.00675 43174.23 63 + 38.01452 75981.18 111 + 39.02236 287274.65 420 + 40.02920 40745.55 59 + 41.03797 252851.20 370 + 42.04531 82464.96 120 + 43.05362 488974.28 716 + 44.06131 489082.61 716 + 45.06458 15853.04 23 + 46.06782 136.60 0 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__SF6.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__SF6.txt new file mode 100644 index 00000000000..c3dc1ab47a8 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__SF6.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__SF6 +RECORD_TITLE: sulfur hexafluoride; 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$NAME: sulfur hexafluoride +CH$NAME: SF6 +CH$COMPOUND_CLASS: Sulfur +CH$FORMULA: F6S +CH$EXACT_MASS: 145.96249 +CH$SMILES: FS(F)(F)(F)(F)F +CH$IUPAC: InChI=1S/F6S/c1-7(2,3,4,5)6 +CH$LINK: CAS 2551-62-4 +CH$LINK: PUBCHEM CID:17358 +AC$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 214 +PK$SPLASH: splash10-004i-1900000000-d74a728457ebacfb6a23 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 50.96879 1 50.96993 22.27 FS+ 1.00 + 69.96717 1 69.96833 16.56 F2S+ 1.00 + 88.96508 1 88.96673 18.56 F3S+ 1.00 + 90.96047 1 90.96253 22.62 F3[34S]+ 1.00 + 107.96294 1 107.96513 20.33 F4S+ 0.99 + 109.96037 1 109.96093 5.10 F4[34S]+ 1.00 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 50.96879 1006.64 18 + 53.98116 913.08 16 + 69.96717 1335.79 24 + 88.96508 9797.99 177 + 90.96047 399.13 7 + 107.96294 4634.83 84 + 109.96037 138.19 2 + 126.96188 55070.75 999 + 127.96093 353.83 6 + 128.95829 2413.35 43 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__TCE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__TCE.txt new file mode 100644 index 00000000000..fb58903bc3b --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__TCE.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__TCE +RECORD_TITLE: Trichloroethylene; 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$NAME: Trichloroethylene +CH$NAME: TCE +CH$COMPOUND_CLASS: VSLS - Cl +CH$FORMULA: C2HCl3 +CH$EXACT_MASS: 129.91438 +CH$SMILES: C(=C(Cl)Cl)Cl +CH$IUPAC: InChI=1S/C2HCl3/c3-1-2(4)5/h1H +CH$LINK: CAS 79-01-6 +CH$LINK: PUBCHEM CID:6575 +AC$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 644 +PK$SPLASH: splash10-003u-8900000000-a11b81a0f1b59928dc54 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 46.96828 1 46.96830 0.51 CCl+ 0.99 + 48.96573 1 48.96535 -7.68 C[37Cl]+ 1.00 + 58.96756 1 58.96830 12.62 C2Cl+ 1.00 + 59.97518 1 59.97613 15.83 HC2Cl+ 0.99 + 60.96897 1 60.96535 -59.31 C2[37Cl]+ 0.89 + 60.96897 2 60.97948 172.45 HC[13C]Cl+ 0.42 + 61.97240 1 61.97318 12.57 HC2[37Cl]+ 1.00 + 81.93559 1 81.93716 19.12 CCl2+ 1.00 + 83.93485 1 83.93421 -7.66 CCl[37Cl]+ 0.99 + 93.93697 1 93.93716 1.99 C2Cl2+ 1.00 + 94.94385 1 94.94498 11.92 HC2Cl2+ 0.99 + 95.93673 1 95.93421 -26.30 C2Cl[37Cl]+ 0.89 + 96.94103 1 96.94203 10.33 HC2Cl[37Cl]+ 0.98 + 97.93873 1 97.93126 -76.31 C2[37Cl]2+ 0.48 + 97.93873 2 97.94539 67.97 HC[13C]Cl[37Cl]+ 0.71 + 98.93831 1 98.93908 7.80 HC2[37Cl]2+ 1.00 + 129.91314 1 129.91383 5.35 HC2Cl3+ 0.98 + 131.90999 1 131.91088 6.78 HC2Cl2[37Cl]+ 0.96 + 132.91057 1 132.91424 27.61 HC[13C]Cl2[37Cl]+ 1.00 + 133.90681 1 133.90793 8.40 HC2Cl[37Cl]2+ 1.00 + 135.90557 1 135.90498 -4.31 HC2[37Cl]3+ 1.00 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 46.96828 456.65 52 + 48.96573 138.72 16 + 58.96756 344.72 39 + 59.97518 2427.45 280 + 60.96897 128.38 14 + 61.97240 673.36 77 + 64.95841 50.40 5 + 65.95616 74.95 8 + 81.93559 102.80 11 + 83.93485 67.10 7 + 93.93697 579.84 66 + 94.94385 7670.90 884 + 95.93673 511.63 59 + 96.94103 4980.44 574 + 97.93873 152.95 17 + 98.93831 718.49 82 + 129.91314 8659.56 999 + 131.90999 8495.86 980 + 132.91057 60.00 6 + 133.90681 2578.32 297 + 135.90557 142.14 16 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__TOLUENE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__TOLUENE.txt new file mode 100644 index 00000000000..09f5ac760a2 --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__TOLUENE.txt @@ -0,0 +1,140 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__TOLUENE +RECORD_TITLE: methylbenzene; 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$NAME: methylbenzene +CH$NAME: toluene +CH$COMPOUND_CLASS: CH +CH$FORMULA: C7H8 +CH$EXACT_MASS: 92.06260 +CH$SMILES: CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 +CH$LINK: CAS 108-88-3 +CH$LINK: PUBCHEM CID:1140 +AC$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 852 +PK$SPLASH: splash10-0006-9000000000-ca898c93e3a25b032d90 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 26.01517 1 26.01510 -2.63 H2C2+ 1.00 + 27.02301 1 27.02293 -3.09 H3C2+ 0.98 + 29.03872 1 29.03858 -4.94 H5C2+ 1.00 + 35.99979 1 35.99945 -9.41 C3+ 1.00 + 37.00748 1 37.00728 -5.50 HC3+ 0.97 + 38.01521 1 38.01510 -2.85 H2C3+ 0.97 + 39.02312 1 39.02293 -4.96 H3C3+ 0.97 + 41.03861 1 41.03858 -0.81 H5C3+ 0.97 + 42.04541 1 42.04640 23.58 H6C3+ 1.00 + 47.99920 1 47.99945 5.24 C4+ 1.00 + 49.00731 1 49.00728 -0.68 HC4+ 0.96 + 50.01514 1 50.01510 -0.77 H2C4+ 0.96 + 51.02283 1 51.02293 1.89 H3C4+ 0.96 + 52.02991 1 52.03075 16.17 H4C4+ 0.96 + 53.03803 1 53.03858 10.31 H5C4+ 1.00 + 54.04424 1 54.04193 -42.72 H5C3[13C]+ 0.84 + 54.04424 2 54.04640 40.00 H6C4+ 1.00 + 55.05409 1 55.05423 2.48 H7C4+ 0.96 + 56.06155 1 56.06205 8.95 H8C4+ 1.00 + 59.99919 1 59.99945 4.36 C5+ 1.00 + 61.00702 1 61.00728 4.20 HC5+ 0.95 + 62.01477 1 62.01510 5.35 H2C5+ 0.95 + 63.02264 1 63.02293 4.55 H3C5+ 0.95 + 65.03842 1 65.03858 2.41 H5C5+ 1.00 + 66.04376 1 66.04485 16.55 H4[2H]C5+ 0.01 + 67.05285 1 67.05423 20.53 H7C5+ 1.00 + 71.99950 1 71.99945 -0.67 C6+ 1.00 + 73.00687 1 73.00728 5.57 HC6+ 0.94 + 74.01468 1 74.01510 5.69 H2C6+ 0.94 + 75.02202 1 75.02293 12.08 H3C6+ 0.94 + 76.02979 1 76.03075 12.65 H4C6+ 0.94 + 77.03805 1 77.03858 6.84 H5C6+ 1.00 + 78.04365 1 78.04193 -22.02 H5C5[13C]+ 0.68 + 78.04365 2 78.04640 35.26 H6C6+ 1.00 + 83.99899 1 83.99945 5.49 C7+ 0.93 + 85.00673 1 85.00728 6.43 HC7+ 0.93 + 86.01451 1 86.01510 6.88 H2C7+ 0.93 + 87.02192 1 87.02293 11.57 H3C7+ 1.00 + 88.02851 1 88.02628 -25.32 H3C6[13C]+ 0.49 + 88.02851 2 88.03075 25.46 H4C7+ 1.00 + 89.03823 1 89.03858 3.89 H5C7+ 0.93 + 90.04520 1 90.04640 13.34 H6C7+ 0.93 + 91.05421 1 91.05423 0.18 H7C7+ 1.00 + 92.06148 1 92.06050 -10.61 H6[2H]C7+ 0.00 + 92.06148 2 92.06205 6.21 H8C7+ 0.99 + 93.06480 1 93.06386 -10.12 H6[2H]C6[13C]+ 0.00 + 93.06480 2 93.06541 6.52 H8C6[13C]+ 1.00 + 94.06808 1 94.06876 7.24 H8C5[13C]2+ 1.00 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 26.01517 2486.33 0 + 27.02301 14908.33 3 + 29.03872 693.49 0 + 31.01003 420.37 0 + 35.99979 774.43 0 + 37.00748 17699.23 4 + 38.01521 42078.81 11 + 39.02312 224727.78 59 + 40.02973 25792.16 6 + 41.03861 26552.33 6 + 42.04541 2545.82 0 + 43.00901 13998.22 3 + 45.02312 56998.41 14 + 46.03083 31129.59 8 + 47.99920 767.92 0 + 49.00731 10797.91 2 + 50.01514 107970.22 28 + 51.02283 168745.29 44 + 52.02991 39809.10 10 + 53.03803 18970.09 4 + 54.04424 1019.48 0 + 55.05409 8189.10 2 + 56.06155 5042.55 1 + 59.99919 4373.73 1 + 61.00702 40843.33 10 + 62.01477 93565.04 24 + 63.02264 228564.54 60 + 64.02934 44920.08 11 + 65.03842 433189.62 113 + 66.04376 43694.72 11 + 67.05285 2812.10 0 + 69.06950 16830.87 4 + 70.07638 2952.14 0 + 71.99950 300.78 0 + 73.00687 6631.32 1 + 74.01468 30403.47 7 + 75.02202 17378.00 4 + 76.02979 10464.40 2 + 77.03805 30266.32 7 + 78.04365 3111.55 0 + 83.99899 5770.00 1 + 84.09278 2781.72 0 + 85.00673 17492.03 4 + 86.01451 26209.64 6 + 87.02192 14783.55 3 + 88.02851 2585.25 0 + 89.03823 145835.25 38 + 90.04520 51851.85 13 + 91.05421 3797326.12 999 + 92.06148 2135888.96 561 + 93.06480 143726.26 37 + 94.06808 4279.36 1 +// \ No newline at end of file diff --git a/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__TRICHLOROFLUOROETHENE.txt b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__TRICHLOROFLUOROETHENE.txt new file mode 100644 index 00000000000..fdee49140cf --- /dev/null +++ b/Empa_Air_Pollution/MSBNK-Empa_Air_Pollution-EAP__TRICHLOROFLUOROETHENE.txt @@ -0,0 +1,138 @@ +ACCESSION: MSBNK-Empa_Air_Pollution-EAP__TRICHLOROFLUOROETHENE +RECORD_TITLE: trichlorofluoroethene; 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$NAME: trichlorofluoroethene +CH$COMPOUND_CLASS: HCFO +CH$FORMULA: C2Cl3F +CH$EXACT_MASS: 147.90496 +CH$SMILES: C(=C(Cl)Cl)(F)Cl +CH$IUPAC: InChI=1S/C2Cl3F/c3-1(4)2(5)6 +CH$LINK: CAS 359-29-5 +CH$LINK: PUBCHEM CID:71084 +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$CHROMATOGRAPHY: KOVATS_RTI 595 +PK$SPLASH: splash10-01ot-3900000000-79b2501b8df0cb8a2e07 +PK$ANNOTATION: m/z formula_count exact_mass error(ppm) tentative_formula intensity_fraction + 93.92399 1 93.93716 140.19 C2Cl2+ 0.90 + 95.92143 1 95.93421 133.20 C2Cl[37Cl]+ 1.00 + 96.92545 1 96.93756 124.96 C[13C]Cl[37Cl]+ 1.00 + 97.91877 1 97.93126 127.52 C2[37Cl]2+ 0.85 + 100.92383 1 100.93556 116.23 CFCl2+ 0.95 + 102.92078 1 102.93261 114.94 CFCl[37Cl]+ 1.00 + 104.91807 1 104.92966 110.47 CF[37Cl]2+ 0.95 + 112.92516 1 112.93556 92.10 C2FCl2+ 1.00 + 113.92838 1 113.93891 92.47 C[13C]FCl2+ 1.00 + 114.92237 1 114.93261 89.10 C2FCl[37Cl]+ 1.00 + 115.92555 1 115.93596 89.84 C[13C]FCl[37Cl]+ 1.00 + 116.91385 1 116.90601 -67.06 CCl3+ 0.63 + 116.91385 2 116.92966 135.23 C2F[37Cl]2+ 0.82 + 117.92083 1 117.90936 -97.23 [13C]Cl3+ 0.43 + 117.92083 2 117.93301 103.33 C[13C]F[37Cl]2+ 1.00 + 118.89287 1 118.90306 85.70 CCl2[37Cl]+ 1.00 + 119.89613 1 119.90641 85.78 [13C]Cl2[37Cl]+ 1.00 + 120.89006 1 120.90011 83.13 CCl[37Cl]2+ 1.00 + 122.88748 1 122.89716 78.76 C[37Cl]3+ 1.00 + 128.89611 1 128.90601 76.80 C2Cl3+ 0.99 + 130.89346 1 130.90306 73.34 C2Cl2[37Cl]+ 0.96 + 132.89080 1 132.90011 70.05 C2Cl[37Cl]2+ 0.98 + 134.88618 1 134.89716 81.40 C2[37Cl]3+ 1.00 + 147.89778 1 147.90441 44.85 C2FCl3+ 0.98 + 148.90095 1 148.90777 45.79 C[13C]FCl3+ 1.00 + 149.89497 1 149.90146 43.31 C2FCl2[37Cl]+ 0.99 + 150.89826 1 150.90482 43.46 C[13C]FCl2[37Cl]+ 1.00 + 151.89205 1 151.89851 42.55 C2FCl[37Cl]2+ 1.00 + 152.89512 1 152.90187 44.13 C[13C]FCl[37Cl]2+ 1.00 + 153.88879 1 153.89556 44.01 C2F[37Cl]3+ 1.00 + 154.89229 1 154.89892 42.79 C[13C]F[37Cl]3+ 1.00 +PK$NUM_PEAK: 68 +PK$PEAK: m/z int. rel.int. + 23.98793 3880.67 14 + 28.99132 2634.76 9 + 30.98580 25434.74 93 + 34.95519 25218.52 92 + 35.96413 192.18 0 + 36.95202 8215.48 30 + 37.96094 55.82 0 + 40.95290 76.81 0 + 42.98514 7698.02 28 + 46.95514 66309.09 242 + 47.95746 712.00 2 + 48.95197 20817.26 76 + 49.95551 208.43 0 + 53.02521 233.40 0 + 58.95441 15612.45 57 + 59.95801 343.80 1 + 60.95149 4937.16 18 + 61.95599 80.37 0 + 65.95175 9484.19 34 + 66.95543 102.73 0 + 67.04105 439.72 1 + 67.94874 3024.93 11 + 68.04774 192.97 0 + 69.92225 449.94 1 + 71.91952 293.66 1 + 73.93976 2689.60 9 + 74.93775 2567.16 9 + 75.93626 821.58 3 + 76.93397 42.94 0 + 77.95327 67755.36 247 + 78.95579 1291.71 4 + 79.95030 20185.88 73 + 80.95131 382.58 1 + 81.05666 107.41 0 + 81.92367 31819.62 116 + 82.92693 322.13 1 + 83.92089 22022.44 80 + 84.92536 185.43 0 + 85.91791 3247.75 11 + 93.92399 11474.22 41 + 95.92143 5503.90 20 + 96.92545 110.37 0 + 97.91877 1235.74 4 + 100.92383 6286.18 23 + 102.92078 3586.33 13 + 104.91807 644.20 2 + 112.92516 186219.77 681 + 113.92838 3438.38 12 + 114.92237 118549.79 433 + 115.92555 2174.77 7 + 116.91385 23493.28 85 + 117.92083 387.67 1 + 118.89287 7728.70 28 + 119.89613 57.00 0 + 120.89006 2468.48 9 + 122.88748 96.55 0 + 128.89611 2298.53 8 + 130.89346 2274.07 8 + 132.89080 710.80 2 + 134.88618 57.25 0 + 147.89778 272972.71 999 + 148.90095 4791.17 17 + 149.89497 260666.99 953 + 150.89826 3169.74 11 + 151.89205 80662.88 295 + 152.89512 1322.11 4 + 153.88879 7196.22 26 + 154.89229 83.39 0 +// \ No newline at end of file diff --git a/List_of_Contributors_Prefixes_and_Projects.md b/List_of_Contributors_Prefixes_and_Projects.md index 43ebdcefcb7..e0e90d38ed8 100644 --- a/List_of_Contributors_Prefixes_and_Projects.md +++ b/List_of_Contributors_Prefixes_and_Projects.md @@ -14,6 +14,7 @@ | Eawag | Eawag - Swiss Federal Institute of Aquatic Science and Technology | Switzerland | EA, EQ | SOLUTIONS | | Eawag_Additional_Specs | Eawag - Swiss Federal Institute of Aquatic Science and Technology | Switzerland | ET, ETS | | | Env_Anal_Chem_U_Tuebingen | Environmental Analytical Chemistry, University of Tuebingen | Germany | TUE | | +| Empa_Air_Pollution | Empa - Air Pollution / Environmental Technology | Switzerland | EAP | | | Fac_Eng_Univ_Tokyo | Faculty of Engineering, The University of Tokyo | Japan | JP | | | Fiocruz | Oswaldo Cruz Foundation, Minas Gerais | Brazil | FIO | | | Fukuyama_Univ | Fukuyama University | Japan | FU | |