ACCESSION: MSBNK-Eawag-EA295103
RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00dl-0921000000-922781625b4d1f7328cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0184 C2H6S+ 1 62.0185 -1.33
  78.9943 CH4O2P+ 2 78.9943 0.1
  109.0048 C2H6O3P+ 2 109.0049 -0.62
  110.9666 C2H4ClOS+ 2 110.9666 -0.09
  124.982 C2H6O2PS+ 2 124.9821 -0.35
  127.0155 C3H8ClO3+ 1 127.0156 -1.25
  128.977 CH6O3PS+ 2 128.977 0.56
  142.9926 C2H8O3PS+ 2 142.9926 -0.41
  211.9435 C6H5Cl3NO+ 2 211.9431 2.01
  289.8762 C6H4Cl3NO2PS+ 1 289.876 0.6
  321.9027 C7H8Cl3NO3PS+ 1 321.9023 1.34
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  62.0184 4443.8 3
  78.9943 32127.6 27
  109.0048 19370.5 16
  110.9666 17733.6 15
  124.982 1176273.8 999
  127.0155 192211.6 163
  128.977 3808.6 3
  142.9926 953514.4 809
  211.9435 7088.5 6
  289.8762 680136.6 577
  321.9027 283245.1 240
//