ACCESSION: MSBNK-Eawag-EQ01133806
RECORD_TITLE: Chlorthiophos; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11338

CH$NAME: Chlorthiophos
CH$NAME: (2,5-dichloro-4-methylsulfanylphenoxy)-diethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅Cl₂O₃PS₂
CH$EXACT_MASS: 359.9577
CH$SMILES: CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)SC)Cl
CH$IUPAC: InChI=1S/C11H15Cl2O3PS2/c1-4-14-17(18,15-5-2)16-10-6-9(13)11(19-3)7-8(10)12/h6-7H,4-5H2,1-3H3
CH$LINK: CAS 21923-23-9
CH$LINK: CHEBI 82109
CH$LINK: KEGG C18970
CH$LINK: PUBCHEM CID:30859
CH$LINK: INCHIKEY JAZJVWLGNLCNDD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28629

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-389
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.135 min

MS$FOCUSED_ION: BASE_PEAK 360.9648
MS$FOCUSED_ION: PRECURSOR_M/Z 360.965
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-03fs-1900000000-127fb51f364c6aa61b96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9453 PS+ 1 62.9453 0.52
  64.9788 H2O2P+ 2 64.9787 1.28
  78.967 CH3S2+ 1 78.9671 -1.24
  96.9507 H2O2PS+ 2 96.9508 -0.28
  97.0108 C5H5S+ 1 97.0106 1.51
  98.984 CH4ClO3+ 1 98.9843 -3.28
  98.9998 C5H4Cl+ 2 98.9996 1.6
  108.0032 C6H4S+ 1 108.0028 3.79
  114.9948 C5H4ClO+ 2 114.9945 2.7
  121.0107 C7H5S+ 1 121.0106 0.54
  122.9996 C7H4Cl+ 2 122.9996 0.15
  125.0154 C7H6Cl+ 2 125.0153 1.31
  128.003 C6H5ClO+ 1 128.0023 4.94
  129.9641 C5H3ClS+ 2 129.9639 1.75
  141.0105 C7H6ClO+ 2 141.0102 2.14
  141.9639 C6H3ClS+ 2 141.9639 0.03
  142.9715 C5H4OPS+ 2 142.9715 -0.31
  143.9794 C5H5OPS+ 2 143.9793 0.55
  145.9688 C6H4Cl2+ 2 145.9685 2.54
  152.9824 C7H5S2+ 1 152.9827 -1.85
  154.9717 C7H4ClS+ 2 154.9717 0.31
  156.9516 C6H2ClOS+ 1 156.9509 3.99
  156.9876 C7H6ClS+ 2 156.9873 1.6
  160.9557 C6H3Cl2O+ 2 160.9555 1.04
  160.9818 C5H6O2PS+ 2 160.9821 -1.88
  161.9634 C6H4Cl2O+ 2 161.9634 -0.09
  164.9327 C5H3Cl2S+ 2 164.9327 0.26
  172.9281 C6H2ClS2+ 2 172.9281 0.05
  173.9358 C5H3OPS2+ 2 173.9357 0.2
  173.99 C7H7ClOS+ 2 173.9901 -0.14
  175.9247 C5H2ClOPS+ 2 175.9247 0.01
  176.9326 C5H3ClOPS+ 2 176.9325 0.21
  177.9408 C6H4Cl2S+ 2 177.9405 1.29
  178.9486 C6H5Cl2S+ 2 178.9484 1.39
  186.9438 C7H4ClS2+ 2 186.9437 0.36
  188.9766 C6H6O3PS+ 2 188.977 -2.14
  189.9669 C6H7OPS2+ 2 189.967 -0.77
  192.9278 C5H3ClO2PS+ 2 192.9274 2.11
  206.9428 C6H5ClO2PS+ 2 206.9431 -1.43
  207.8974 C6H2Cl2S2+ 2 207.8969 2.31
  221.9305 C7H4Cl2O2S+ 2 221.9304 0.49
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  62.9453 40633 56
  64.9788 62832.3 87
  78.967 112763.6 156
  96.9507 418502.5 580
  97.0108 57943.3 80
  98.984 107148.7 148
  98.9998 67839.5 94
  108.0032 32651.1 45
  114.9948 32319.5 44
  121.0107 57601.9 79
  122.9996 35693.7 49
  125.0154 30341.1 42
  128.003 31184.5 43
  129.9641 97019.6 134
  141.0105 58258.2 80
  141.9639 444651.8 617
  142.9715 178731.5 248
  143.9794 128274.4 178
  145.9688 412978.1 573
  152.9824 48897 67
  154.9717 108529.5 150
  156.9516 41769.9 57
  156.9876 120281.4 166
  160.9557 522515.5 725
  160.9818 416960.7 578
  161.9634 719730.9 999
  164.9327 94923.8 131
  172.9281 150147.4 208
  173.9358 80990.7 112
  173.99 479566.6 665
  175.9247 264365.8 366
  176.9326 645234.6 895
  177.9408 267853.5 371
  178.9486 219883 305
  186.9438 433017.4 601
  188.9766 48349.8 67
  189.9669 116794.2 162
  192.9278 99711.2 138
  206.9428 101176.8 140
  207.8974 131809.1 182
  221.9305 42367 58
//