ACCESSION: MSBNK-Eawag-EQ00295005
RECORD_TITLE: Chlorpyrifos; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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-0900000000-5e1f9e81a54f81f2dedb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9787 H2O2P+ 2 64.9787 -0.13
  78.9402 OPS+ 2 78.9402 0.19
  96.9508 H2O2PS+ 2 96.9508 -0.01
  106.945 C3HCl2+ 2 106.945 -0.01
  114.9613 H4O3PS+ 2 114.9613 0.08
  133.9558 C4H2Cl2N+ 2 133.9559 -0.25
  150.917 C4HCl2S+ 3 150.9171 -0.12
  177.9278 C4H2ClNOPS+ 2 177.9278 0.3
  179.9172 C5HCl3N+ 2 179.9169 1.58
  179.9613 C5H4Cl2NO2+ 3 179.9614 -0.47
  197.9275 C5H3Cl3NO+ 4 197.9275 0.04
  213.9048 C5H3Cl3NS+ 4 213.9046 0.98
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  64.9787 1400806.6 61
  78.9402 312433.7 13
  96.9508 1727257.6 76
  106.945 3692013 162
  114.9613 22638490 999
  133.9558 4738828 209
  150.917 713233.2 31
  177.9278 485638.7 21
  179.9172 445975.7 19
  179.9613 3308671.2 146
  197.9275 5445046 240
  213.9048 554494.4 24
//
