ACCESSION: MSBNK-Eawag-EA295113
RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-004i-6900000000-bd956a928cc7d240171b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0185 C2H6S+ 1 62.0185 1.25
  78.9943 CH4O2P+ 2 78.9943 -0.28
  93.01 C2H6O2P+ 2 93.01 -0.13
  97.0046 CH6O3P+ 2 97.0049 -3.06
  106.9448 C2HClOP+ 2 106.9448 -0.24
  124.982 C2H6O2PS+ 2 124.9821 -0.35
  127.0154 C3H8ClO3+ 1 127.0156 -2.03
  142.9926 C2H8O3PS+ 2 142.9926 -0.41
  161.9503 C4H2ClNO2P+ 2 161.9506 -2.09
  167.9169 C4HCl3N+ 2 167.9169 -0.35
  176.9201 C5HCl2NS+ 2 176.9201 0.02
  179.9166 C4HCl2NOP+ 2 179.9167 -0.57
  211.8894 C5HCl3NS+ 2 211.889 1.94
  289.8804 C5H2Cl3N2O4P+ 1 289.8812 -2.68
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  62.0185 2277.8 36
  78.9943 61795.6 999
  93.01 8671.4 140
  97.0046 2321.2 37
  106.9448 3303.4 53
  124.982 29101.4 470
  127.0154 11046.4 178
  142.9926 31634 511
  161.9503 3980.6 64
  167.9169 7111.8 114
  176.9201 13536.6 218
  179.9166 2052.9 33
  211.8894 4693.6 75
  289.8804 3024 48
//