ACCESSION: MSBNK-Eawag-EQ01133802
RECORD_TITLE: Chlorthiophos; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0udi-0139000000-a9a637cc52564381ec73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.967 CH3S2+ 1 78.9671 -1.14
  190.9481 C6H5ClOPS+ 2 190.9482 -0.33
  191.956 C6H6ClOPS+ 2 191.956 -0.16
  208.9588 C6H7ClO2PS+ 2 208.9587 0.28
  219.9865 C8H10ClOPS+ 2 219.9873 -3.59
  222.9201 C6H5ClOPS2+ 2 222.9202 -0.71
  224.9359 C6H7ClOPS2+ 2 224.9359 -0.2
  304.9022 C7H8Cl2O3PS2+ 1 304.9024 -0.74
  332.9334 C9H12Cl2O3PS2+ 1 332.9337 -1.04
  360.9652 C11H16Cl2O3PS2+ 1 360.965 0.57
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  78.967 27079.6 3
  190.9481 379100.6 46
  191.956 1264186.9 153
  208.9588 355020.5 43
  219.9865 27378.3 3
  222.9201 421148.6 51
  224.9359 2537573 309
  304.9022 8202686 999
  332.9334 642000.1 78
  360.9652 68662.8 8
//