ACCESSION: MSBNK-Eawag-EA295004
RECORD_TITLE: Chlorpyrifos; LC-ESI-ITFT; MS2; CE: 45%; 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 2950

CH$NAME: Chlorpyrifos
CH$NAME: diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-{5}-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₁Cl₃NO₃PS
CH$EXACT_MASS: 348.9263
CH$SMILES: Clc1c(OP(=S)(OCC)OCC)nc(Cl)c(Cl)c1
CH$IUPAC: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
CH$LINK: CAS 2921-88-2
CH$LINK: CHEBI 34631
CH$LINK: KEGG D07688
CH$LINK: PUBCHEM CID:2730
CH$LINK: INCHIKEY SBPBAQFWLVIOKP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2629
CH$LINK: COMPTOX DTXSID4020458

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 16.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 349.9337
MS$FOCUSED_ION: PRECURSOR_M/Z 349.9336
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$SPLASH: splash10-01ot-2910000000-ae08635e79dc0112ef17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9402 OPS+ 2 78.9402 -0.62
  96.9508 H2O2PS+ 2 96.9508 0.17
  98.984 CH4ClO3+ 1 98.9843 -3.31
  109.0047 C2H6O3P+ 2 109.0049 -2.18
  110.9668 C2H4ClOS+ 2 110.9666 1.44
  114.9613 H4O3PS+ 2 114.9613 0.19
  116.9655 C4H3ClP+ 1 116.9655 -0.52
  124.9822 C3H6ClOS+ 2 124.9822 -0.64
  128.9772 C2H6ClO2S+ 2 128.9772 0.51
  142.9928 C3H8ClO2S+ 2 142.9928 -0.03
  153.0134 C4H10O2PS+ 2 153.0134 -0.02
  161.9512 C5H2Cl2NO+ 2 161.9508 2.62
  171.0241 C5H12ClO2S+ 2 171.0241 -0.14
  179.9612 C4H4ClNO3P+ 3 179.9612 0.2
  197.9275 C5H3Cl3NO+ 4 197.9275 0.09
  213.9047 C5H3Cl3NS+ 4 213.9046 0.14
  275.8605 C5H2Cl3NO2PS+ 1 275.8604 0.45
  293.871 C5H4Cl3NO3PS+ 2 293.871 0.24
  321.9208 C6H7Cl3N3O4S+ 1 321.9217 -2.88
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  78.9402 3977.8 1
  96.9508 1244332.1 459
  98.984 4034.9 1
  109.0047 7541.3 2
  110.9668 6955.4 2
  114.9613 2075479 766
  116.9655 3698.7 1
  124.9822 116063.5 42
  128.9772 4185 1
  142.9928 22693.9 8
  153.0134 7598.7 2
  161.9512 3299.2 1
  171.0241 12265.3 4
  179.9612 18044.4 6
  197.9275 2703839.5 999
  213.9047 549060.8 202
  275.8605 201017.7 74
  293.871 197375.9 72
  321.9208 39073.8 14
//