ACCESSION: MSBNK-Eawag-EQ01133803
RECORD_TITLE: Chlorthiophos; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00dl-0891000000-7abcb79d0a31975936bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9669 CH3S2+ 1 78.9671 -1.53
  158.9759 C6H5ClOP+ 2 158.9761 -0.99
  160.9555 C6H3Cl2O+ 2 160.9555 -0.1
  177.9407 C6H4Cl2S+ 2 177.9405 1.21
  186.9434 C7H4ClS2+ 2 186.9437 -2.01
  187.9514 C6H5OPS2+ 2 187.9514 0.09
  188.9767 C6H6O3PS+ 2 188.977 -1.34
  189.9662 C6H7OPS2+ 1 189.967 -4.39
  190.9483 C6H5ClOPS+ 2 190.9482 0.39
  191.956 C6H6ClOPS+ 2 191.956 0.24
  206.9435 C7H5Cl2OS+ 2 206.9433 0.88
  208.9587 C6H7ClO2PS+ 2 208.9587 -0.08
  219.9869 C8H10ClOPS+ 2 219.9873 -1.86
  222.9202 C6H5ClOPS2+ 2 222.9202 -0.37
  224.9359 C6H7ClOPS2+ 2 224.9359 0.07
  268.9264 C8H7Cl2O2S2+ 2 268.9259 1.67
  270.9145 C7H6Cl2O3PS+ 1 270.9147 -0.86
  304.9023 C7H8Cl2O3PS2+ 1 304.9024 -0.24
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  78.9669 374716.2 86
  158.9759 44627.5 10
  160.9555 450936.6 103
  177.9407 98763.4 22
  186.9434 58042.5 13
  187.9514 423205.5 97
  188.9767 345261.2 79
  189.9662 102813.6 23
  190.9483 299253.8 68
  191.956 4337840.5 999
  206.9435 158800.7 36
  208.9587 1131039.2 260
  219.9869 33527.2 7
  222.9202 1653529.5 380
  224.9359 3180725 732
  268.9264 137018.1 31
  270.9145 331803.3 76
  304.9023 1046507.2 241
//