ACCESSION: MSBNK-Eawag-EQ01133804
RECORD_TITLE: Chlorthiophos; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0006-0920000000-a580b7a54747b83fff64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.967 CH3S2+ 1 78.9671 -0.66
  132.9603 C4H3ClOP+ 2 132.9605 -0.8
  141.9645 C6H3ClS+ 1 141.9639 4.44
  158.9761 C6H5ClOP+ 2 158.9761 -0.12
  161.9634 C6H4Cl2O+ 2 161.9634 0.29
  175.9247 C5H2ClOPS+ 2 175.9247 -0.08
  176.9325 C5H3ClOPS+ 2 176.9325 0.03
  177.9405 C6H4Cl2S+ 2 177.9405 0
  178.9482 C5H5ClOPS+ 2 178.9482 0.16
  186.9437 C7H4ClS2+ 2 186.9437 -0.38
  187.9515 C6H5OPS2+ 2 187.9514 0.41
  188.9768 C6H6O3PS+ 2 188.977 -1.01
  189.967 C6H7OPS2+ 2 189.967 -0.37
  191.956 C6H6ClOPS+ 2 191.956 0
  192.9275 C5H3ClO2PS+ 2 192.9274 0.29
  204.9538 C6H6O2PS2+ 2 204.9541 -1.5
  206.9431 C6H5ClO2PS+ 2 206.9431 0.12
  208.9053 C5H3ClOPS2+ 2 208.9046 3.31
  208.9588 C6H7ClO2PS+ 2 208.9587 0.28
  221.9305 C7H4Cl2O2S+ 2 221.9304 0.76
  222.9198 C6H5ClOPS2+ 2 222.9202 -2.01
  270.9145 C7H6Cl2O3PS+ 1 270.9147 -0.63
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  78.967 365702.8 83
  132.9603 130383.4 29
  141.9645 34708.9 7
  158.9761 443563 100
  161.9634 280810.9 63
  175.9247 59699 13
  176.9325 827031.2 187
  177.9405 278529.5 63
  178.9482 93901.7 21
  186.9437 200185 45
  187.9515 824996.4 187
  188.9768 485616.2 110
  189.967 275171.3 62
  191.956 4400687 999
  192.9275 95725.9 21
  204.9538 37699.5 8
  206.9431 363515.4 82
  208.9053 74718.9 16
  208.9588 450558.9 102
  221.9305 127176.6 28
  222.9198 1493864.8 339
  270.9145 90599.4 20
//