ACCESSION: MSBNK-Eawag-EA295107
RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2951

CH$NAME: Chlorpyrifos-methyl
CH$NAME: dimethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-{5}-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇Cl₃NO₃PS
CH$EXACT_MASS: 320.8950
CH$SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
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$LINK: CHEMSPIDER 20493
CH$LINK: COMPTOX DTXSID6032352

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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 14.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 321.9026
MS$FOCUSED_ION: PRECURSOR_M/Z 321.9023
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-004i-6900000000-4b8fa9b82b85330ae1ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0185 C2H6S+ 1 62.0185 0.76
  78.9943 CH4O2P+ 2 78.9943 -0.03
  93.01 C2H6O2P+ 2 93.01 -0.24
  97.0048 CH6O3P+ 2 97.0049 -1.52
  106.9451 C3HCl2+ 2 106.945 0.92
  124.9821 C2H6O2PS+ 2 124.9821 -0.11
  127.0154 C3H8ClO3+ 1 127.0156 -2.19
  142.9926 C2H8O3PS+ 2 142.9926 -0.34
  150.9167 Cl2H4NPS+ 3 150.9174 -4.6
  167.9169 C4HCl3N+ 2 167.9169 -0.11
  176.9201 C5HCl2NS+ 2 176.9201 -0.1
  179.9156 Cl2H2N2O3S+ 1 179.9158 -0.94
  211.8892 C5HCl3NS+ 2 211.889 1.23
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  62.0185 9535 54
  78.9943 176153.7 999
  93.01 18847.8 106
  97.0048 5024.6 28
  106.9451 12773.5 72
  124.9821 84033.9 476
  127.0154 26865.8 152
  142.9926 77507.1 439
  150.9167 9076.1 51
  167.9169 18165.8 103
  176.9201 47249.4 267
  179.9156 5263 29
  211.8892 8566 48
//