ACCESSION: MSBNK-Eawag-EQ00295106
RECORD_TITLE: Chlorpyrifos-methyl; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-004i-9300000000-e3b9bbb80305d4331e32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.9664 COS+ 1 59.9664 -0.59
  62.0184 C2H6S+ 1 62.0185 -0.48
  62.9994 CH4OP+ 2 62.9994 -0.66
  78.9943 CH4O2P+ 2 78.9943 -0.65
  93.01 C2H6O2P+ 2 93.01 -0.19
  97.0049 CH6O3P+ 2 97.0049 0.25
  118.9448 C3HClOP+ 3 118.9448 0.13
  124.9821 C2H6O2PS+ 2 124.9821 -0.06
  127.0155 C3H8ClO3+ 1 127.0156 -1.14
  142.9927 C2H8O3PS+ 2 142.9926 0.18
  161.9509 C5H2Cl2NO+ 2 161.9508 0.93
  167.9169 C4HCl3N+ 2 167.9169 -0.03
  179.9169 C5HCl3N+ 2 179.9169 0.05
  211.889 C5HCl3NS+ 2 211.889 0.15
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.9664 140640.1 51
  62.0184 355890.9 129
  62.9994 73273.7 26
  78.9943 2751682.8 999
  93.01 179570.1 65
  97.0049 107006.8 38
  118.9448 67037.6 24
  124.9821 39930.2 14
  127.0155 181684 65
  142.9927 881033.4 319
  161.9509 99424.2 36
  167.9169 175035.7 63
  179.9169 35260.4 12
  211.889 51106.5 18
//