ACCESSION: MSBNK-Eawag-EQ00295008
RECORD_TITLE: Chlorpyrifos; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-0bt9-5900000000-6a4edf722b609e7431f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 2 61.9792 -0.05
  62.9632 CClO+ 2 62.9632 -0.85
  64.9787 H2O2P+ 2 64.9787 -0.01
  70.9683 C3Cl+ 2 70.9683 0.49
  71.9761 C3HCl+ 2 71.9761 0.13
  72.984 C3H2Cl+ 2 72.984 0.3
  78.9402 OPS+ 2 78.9402 -0.2
  82.945 CHCl2+ 2 82.945 -0.15
  83.9762 C4HCl+ 3 83.9761 0.45
  96.9506 H2O2PS+ 2 96.9508 -1.19
  97.9791 C4HClN+ 2 97.9792 -0.67
  106.945 C3HCl2+ 2 106.945 0.06
  108.9714 C5ClN+ 2 108.9714 0.48
  109.9792 C5HClN+ 2 109.9792 0.24
  114.9614 H4O3PS+ 2 114.9613 0.21
  118.945 C4HCl2+ 3 118.945 0.25
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  61.9792 1077411 101
  62.9632 241198 22
  64.9787 7769788.5 731
  70.9683 127167.7 11
  71.9761 379106.8 35
  72.984 153822.2 14
  78.9402 642611.3 60
  82.945 344102 32
  83.9762 1103319 103
  96.9506 291134.8 27
  97.9791 195133.5 18
  106.945 10611415 999
  108.9714 2978705.5 280
  109.9792 392452.2 36
  114.9614 3937384 370
  118.945 752442.2 70
//
