ACCESSION: MSBNK-Eawag-EQ00295105
RECORD_TITLE: Chlorpyrifos-methyl; 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 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 75 % (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: splash10-004l-9600000000-578413e02d0c9ebeb6e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9664 COS+ 1 59.9664 -0.21
  62.0185 C2H6S+ 1 62.0185 -0.36
  78.9943 CH4O2P+ 2 78.9943 -0.56
  93.01 C2H6O2P+ 2 93.01 -0.11
  97.0048 CH6O3P+ 2 97.0049 -0.62
  106.9449 C3HCl2+ 2 106.945 -0.8
  124.982 C2H6O2PS+ 2 124.9821 -0.43
  127.0154 C3H8ClO3+ 1 127.0156 -1.62
  142.9926 C2H8O3PS+ 2 142.9926 -0.04
  161.9507 C5H2Cl2NO+ 2 161.9508 -0.3
  167.9171 C4HCl3N+ 2 167.9169 1.15
  176.92 C4HClNOPS+ 2 176.92 0.45
  211.889 C5HCl3NS+ 2 211.889 -0.07
  229.8999 C5H3Cl3NOS+ 3 229.8995 1.61
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.9664 131965.3 28
  62.0185 573421.1 122
  78.9943 4658543 999
  93.01 210337.1 45
  97.0048 90075.7 19
  106.9449 110807.7 23
  124.982 210973.2 45
  127.0154 463526.9 99
  142.9926 2912901.5 624
  161.9507 83200 17
  167.9171 138848.2 29
  176.92 421009.3 90
  211.889 333761.4 71
  229.8999 69816 14
//
