ACCESSION: MSBNK-Eawag-EQ01133805
RECORD_TITLE: Chlorthiophos; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0076-0910000000-dc0c1012d01b16ebda85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.967 CH3S2+ 1 78.9671 -1.24
  96.9507 H2O2PS+ 2 96.9508 -0.44
  121.0107 C7H5S+ 1 121.0106 0.67
  125.0153 C7H6Cl+ 2 125.0153 0.39
  129.9643 C5H3ClS+ 2 129.9639 3.51
  132.9605 C4H3ClOP+ 2 132.9605 0.12
  141.9636 C6H3ClS+ 2 141.9639 -1.9
  142.9715 C5H4OPS+ 2 142.9715 0.33
  143.9794 C5H5OPS+ 2 143.9793 0.55
  145.9684 C6H4Cl2+ 2 145.9685 -0.28
  154.9718 C7H4ClS+ 2 154.9717 0.91
  156.9876 C7H6ClS+ 2 156.9873 1.7
  160.9814 C5H6O2PS+ 1 160.9821 -4.35
  161.9632 C5H4ClO2P+ 2 161.9632 0.15
  164.933 C5H3Cl2S+ 2 164.9327 1.56
  173.9901 C7H7ClOS+ 2 173.9901 0.12
  177.9405 C6H4Cl2S+ 2 177.9405 -0.17
  178.948 C5H5ClOPS+ 2 178.9482 -1.21
  186.944 C7H4ClS2+ 2 186.9437 1.42
  187.9514 C6H5OPS2+ 2 187.9514 0.25
  189.9676 C6H7OPS2+ 2 189.967 3.08
  190.9482 C6H5ClOPS+ 2 190.9482 -0.01
  191.956 C6H6ClOPS+ 2 191.956 0.16
  206.9434 C7H5Cl2OS+ 2 206.9433 0.66
  207.8969 C6H2Cl2S2+ 2 207.8969 -0.03
  208.9586 C6H7ClO2PS+ 2 208.9587 -0.88
  221.9305 C7H4Cl2O2S+ 2 221.9304 0.76
  222.9194 C6H5ClOPS2+ 2 222.9202 -3.93
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  78.967 195902.2 104
  96.9507 372785.9 198
  121.0107 29673 15
  125.0153 42048.8 22
  129.9643 42336.1 22
  132.9605 574360.9 306
  141.9636 170335.1 90
  142.9715 38050 20
  143.9794 24622.7 13
  145.9684 205723.8 109
  154.9718 55946.2 29
  156.9876 108412.1 57
  160.9814 408398.8 217
  161.9632 434139 231
  164.933 34779.7 18
  173.9901 537490.9 286
  177.9405 280214.5 149
  178.948 132559.4 70
  186.944 294002.3 156
  187.9514 737479.4 393
  189.9676 155838.6 83
  190.9482 39031.1 20
  191.956 1874657.8 999
  206.9434 255312.8 136
  207.8969 104023.3 55
  208.9586 46839.1 24
  221.9305 93478.8 49
  222.9194 528568.6 281
//