ACCESSION: MSBNK-Eawag-EA295112
RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-00bc-3900000000-ef50dc0f1efbf994b9dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0185 C2H6S+ 1 62.0185 0.76
  78.9943 CH4O2P+ 2 78.9943 -0.16
  93.0101 C2H6O2P+ 2 93.01 0.73
  97.0045 CH6O3P+ 1 97.0049 -3.78
  106.9447 C2HClOP+ 2 106.9448 -0.7
  109.005 C2H6O3P+ 2 109.0049 0.94
  110.9665 C2H4ClOS+ 2 110.9666 -0.54
  124.9821 C2H6O2PS+ 2 124.9821 0.05
  127.0155 C3H8ClO3+ 1 127.0156 -1.17
  142.9926 C2H8O3PS+ 2 142.9926 -0.27
  150.9171 Cl2H4NPS+ 3 150.9174 -1.81
  167.917 C4HCl3N+ 2 167.9169 0.25
  176.9201 C5HCl2NS+ 2 176.9201 0.07
  179.9166 C4HCl2NOP+ 2 179.9167 -0.96
  197.9275 C5H3Cl3NO+ 3 197.9275 0.39
  211.889 C5HCl3NS+ 2 211.889 0.05
  229.8995 C5H3Cl3NOS+ 3 229.8995 -0.32
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  62.0185 5856.2 52
  78.9943 98097.1 872
  93.0101 5833.1 51
  97.0045 1658.4 14
  106.9447 2862.3 25
  109.005 2618.3 23
  110.9665 2034.2 18
  124.9821 108136.4 961
  127.0155 32876.4 292
  142.9926 112367 999
  150.9171 5533.9 49
  167.917 7783.7 69
  176.9201 12942.9 115
  179.9166 4669.1 41
  197.9275 3646.3 32
  211.889 21099 187
  229.8995 5390.3 47
//