ACCESSION: MSBNK-Eawag-EQ00295103
RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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: splash10-0006-1910000000-3f8d07cf34848bc479ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0185 C2H6S+ 1 62.0185 -0.11
  78.9943 CH4O2P+ 2 78.9943 -0.46
  124.9821 C2H6O2PS+ 2 124.9821 0
  127.0155 C3H8ClO3+ 1 127.0156 -1.5
  142.9926 C2H8O3PS+ 2 142.9926 -0.04
  197.9271 C4H3Cl2NO2P+ 3 197.9273 -0.77
  211.8891 C5HCl3NS+ 2 211.889 0.44
  229.8996 C5H3Cl3NOS+ 3 229.8995 0.08
  289.876 C6H4Cl3NO2PS+ 1 289.876 -0.08
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  62.0185 284025.2 26
  78.9943 1912664.2 178
  124.9821 1439473.9 134
  127.0155 1577122 146
  142.9926 10729395 999
  197.9271 115543.4 10
  211.8891 169482 15
  229.8996 526498 49
  289.876 1408589.2 131
//
