ACCESSION: MSBNK-Eawag-EQ01133703
RECORD_TITLE: Chlormephos; 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 11337

CH$NAME: Chlormephos
CH$NAME: chloromethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₂ClO₂PS₂
CH$EXACT_MASS: 233.9705
CH$SMILES: CCOP(=S)(OCC)SCCl
CH$IUPAC: InChI=1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3
CH$LINK: CAS 24934-91-6
CH$LINK: CHEBI 38603
CH$LINK: KEGG C18686
CH$LINK: PUBCHEM CID:32739
CH$LINK: INCHIKEY QGTYWWGEWOBMAK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 30345

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-261
AC$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 9.801 min

MS$FOCUSED_ION: BASE_PEAK 132.9583
MS$FOCUSED_ION: PRECURSOR_M/Z 234.9778
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$SPLASH: splash10-01ox-2900000000-6320b27553818d675970
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9508 H2O2PS+ 2 96.9508 -0.12
  114.9614 CH4ClO2S+ 1 114.9615 -0.66
  124.9824 C3H6ClOS+ 2 124.9822 1.38
  142.9386 CH4O2PS2+ 2 142.9385 0.61
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  96.9508 44146.8 410
  114.9614 68997.6 642
  124.9824 22153.3 206
  142.9386 107351.9 999
//