ACCESSION: MSBNK-Eawag-EQ00295009
RECORD_TITLE: Chlorpyrifos; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0bt9-7900000000-46323cfdd6d4debb74da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 2 61.9792 0.26
  62.9632 CClO+ 2 62.9632 0.05
  64.9787 H2O2P+ 2 64.9787 0.22
  70.9684 C3Cl+ 2 70.9683 0.92
  71.9761 C3HCl+ 2 71.9761 0.24
  72.9839 C3H2Cl+ 2 72.984 -0.54
  78.9402 OPS+ 2 78.9402 -0.59
  82.9449 CHCl2+ 2 82.945 -0.52
  83.9762 C4HCl+ 3 83.9761 0.63
  97.9791 C4HClN+ 2 97.9792 -0.9
  106.945 C3HCl2+ 2 106.945 0.13
  108.9714 C5ClN+ 2 108.9714 0.27
  109.9793 C5HClN+ 2 109.9792 0.45
  114.9614 H4O3PS+ 2 114.9613 0.21
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.9792 1016585.4 161
  62.9632 552999 87
  64.9787 5046392.5 801
  70.9684 308764.7 49
  71.9761 699796.2 111
  72.9839 265953.7 42
  78.9402 358339.3 56
  82.9449 282835.1 44
  83.9762 1364111.6 216
  97.9791 139288.8 22
  106.945 6288692.5 999
  108.9714 3168758.5 503
  109.9793 511266.3 81
  114.9614 1440093.5 228
//
