ACCESSION: MSBNK-Eawag-EQ00295006
RECORD_TITLE: Chlorpyrifos; LC-ESI-QFT; MS2; CE: 90%; 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 2950
CH$NAME: Chlorpyrifos
CH$NAME: diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-lambda5-phosphane
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H11Cl3NO3PS
CH$EXACT_MASS: 348.9262839
CH$SMILES: CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl
CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
CH$LINK: CAS 2921-88-2
CH$LINK: CHEBI 34631
CH$LINK: KEGG C14322
CH$LINK: PUBCHEM CID:2730
CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2629
AC$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375
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 14.392 min
MS$FOCUSED_ION: BASE_PEAK 349.9338
MS$FOCUSED_ION: PRECURSOR_M/Z 349.9336
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 86352622.98
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: splash10-03di-1900000000-dfe4c08e1aef93d31d23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9787 H2O2P+ 2 64.9787 -0.01
  78.9401 OPS+ 2 78.9402 -0.78
  96.9508 H2O2PS+ 2 96.9508 0.54
  106.945 C3HCl2+ 2 106.945 0.06
  114.9613 H4O3PS+ 2 114.9613 0.01
  118.945 C4HCl2+ 3 118.945 0.12
  133.9559 C4H2Cl2N+ 2 133.9559 -0.13
  150.917 C4HCl2S+ 3 150.9171 -0.22
  161.9508 C5H2Cl2NO+ 2 161.9508 0.17
  177.9275 C4H2ClNOPS+ 3 177.9278 -1.51
  179.9169 C5HCl3N+ 2 179.9169 -0.11
  179.9614 C5H4Cl2NO2+ 3 179.9614 0.21
  197.9275 C5H3Cl3NO+ 4 197.9275 0.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  64.9787 2821484.2 158
  78.9401 497254.8 28
  96.9508 1239362.9 69
  106.945 7993917 450
  114.9613 17730910 999
  118.945 330675.1 18
  133.9559 3926209.8 221
  150.917 628669 35
  161.9508 430488.3 24
  177.9275 213035.3 12
  179.9169 879318.4 49
  179.9614 1244816.1 70
  197.9275 2023093.8 113
//
