ACCESSION: MSBNK-Eawag-EQ00295104
RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-002f-4900000000-adb6af60c58973b9b754
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9665 COS+ 1 59.9664 0.62
  62.0185 C2H6S+ 1 62.0185 -0.24
  78.9943 CH4O2P+ 2 78.9943 -0.56
  93.01 C2H6O2P+ 2 93.01 0.22
  124.982 C2H6O2PS+ 2 124.9821 -0.12
  127.0155 C3H8ClO3+ 1 127.0156 -1.38
  142.9926 C2H8O3PS+ 2 142.9926 -0.04
  176.9198 C4HClNOPS+ 2 176.92 -0.58
  179.9172 C5HCl3N+ 2 179.9169 1.41
  197.9274 C4H3Cl2NO2P+ 3 197.9273 0.31
  229.8995 C5H3Cl3NOS+ 3 229.8995 -0.12
  289.8758 C6H4Cl3NO2PS+ 1 289.876 -0.82
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.9665 79163 12
  62.0185 503455.1 76
  78.9943 3724923.5 567
  93.01 67948.7 10
  124.982 729722 111
  127.0155 1030142.4 157
  142.9926 6553691.5 999
  176.9198 136336.7 20
  179.9172 78012.5 11
  197.9274 192362.8 29
  229.8995 413622.9 63
  289.8758 179742.7 27
//
