ACCESSION: MSBNK-Eawag-EQ00295107
RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2951
CH$NAME: Chlorpyrifos-methyl
CH$NAME: dimethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7Cl3NO3PS
CH$EXACT_MASS: 320.8949838
CH$SMILES: COP(=S)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl
CH$IUPAC: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
CH$LINK: CAS 5598-13-0
CH$LINK: CHEBI 34632
CH$LINK: KEGG C14520
CH$LINK: PUBCHEM CID:21803
CH$LINK: INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20493
AC$INSTRUMENT: Q Exactive Plus
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 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345
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 12.587 min
MS$FOCUSED_ION: BASE_PEAK 321.9024
MS$FOCUSED_ION: PRECURSOR_M/Z 321.9023
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36988659.53
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-056r-9300000000-dde039c7869dc599cd72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9664 COS+ 1 59.9664 -1.1
  61.9792 CHClN+ 2 61.9792 -0.23
  62.0184 C2H6S+ 1 62.0185 -0.42
  62.9994 CH4OP+ 2 62.9994 -0.84
  78.9943 CH4O2P+ 2 78.9943 -0.75
  83.9762 C4HCl+ 3 83.9761 1.27
  93.01 C2H6O2P+ 2 93.01 0.38
  97.0047 CH6O3P+ 2 97.0049 -1.88
  97.979 C3HNOP+ 2 97.979 -0.11
  102.9404 C3ClS+ 2 102.9404 0.01
  106.945 C3HCl2+ 2 106.945 0.27
  108.9715 C5ClN+ 2 108.9714 1.11
  115.9482 C4HClS+ 3 115.9482 0.41
  118.9447 C3HClOP+ 3 118.9448 -0.7
  141.9512 C5HClNS+ 2 141.9513 -0.56
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  59.9664 158426.2 185
  61.9792 36444.1 42
  62.0184 94740.4 110
  62.9994 140462.7 164
  78.9943 852793.6 999
  83.9762 31329.9 36
  93.01 136156.6 159
  97.0047 40881.2 47
  97.979 37001.9 43
  102.9404 32015.9 37
  106.945 254952.8 298
  108.9715 140695.1 164
  115.9482 69628.9 81
  118.9447 59064 69
  141.9512 55091.5 64
//
