ACCESSION: MSBNK-Eawag-EA295012
RECORD_TITLE: Chlorpyrifos; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-01ot-2900000000-9ce44e25c83ae56e97f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9786 H2O2P+ 2 64.9787 -1.27
  78.9402 OPS+ 2 78.9402 -0.62
  96.9507 H2O2PS+ 2 96.9508 -0.24
  98.984 CH4ClO3+ 1 98.9843 -3.62
  106.9449 C3HCl2+ 2 106.945 -0.39
  110.9663 CH4O2PS+ 2 110.9664 -1.11
  114.9613 H4O3PS+ 2 114.9613 -0.33
  116.9659 C4H3ClP+ 1 116.9655 2.81
  122.94 C3HCl2O+ 2 122.9399 0.6
  124.982 C2H6O2PS+ 2 124.9821 -0.75
  133.9558 C4H2Cl2N+ 2 133.9559 -0.23
  134.9399 C4HCl2O+ 4 134.9399 -0.27
  134.9635 C3H3ClNOP+ 4 134.9635 -0.51
  141.9511 C4HNOPS+ 2 141.9511 -0.12
  149.9511 C4H2Cl2NO+ 2 149.9508 2.1
  150.917 C3HClOPS+ 3 150.9169 0.55
  161.9508 C5H2Cl2NO+ 2 161.9508 -0.1
  176.9196 C4HClNOPS+ 3 176.92 -1.7
  177.9279 C5H2Cl2NS+ 2 177.928 -0.29
  178.9358 C5H3Cl2NS+ 4 178.9358 0.35
  179.917 C5HCl3N+ 2 179.9169 0.23
  179.9613 C5H4Cl2NO2+ 3 179.9614 -0.17
  195.939 C5H4Cl2NOS+ 3 195.9385 2.42
  196.9194 C4H2Cl2NO2P+ 2 196.9195 -0.26
  197.9274 C5H3Cl3NO+ 4 197.9275 -0.22
  211.8891 C5HCl3NS+ 2 211.889 0.66
  212.8969 C5H2Cl3NS+ 2 212.8968 0.4
  213.9046 C5H3Cl3NS+ 4 213.9046 -0.28
  229.8995 C5H3Cl3NOS+ 4 229.8995 -0.06
  275.8603 C5H2Cl3NO2PS+ 1 275.8604 -0.49
  293.8853 C9H4Cl3NPS+ 1 293.8862 -3.15
  321.9012 C7H8Cl3NO3PS+ 1 321.9023 -3.29
  325.9183 C9H6Cl3N2O3P+ 1 325.9176 2.05
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  64.9786 4681.9 4
  78.9402 9878.8 9
  96.9507 580921.2 577
  98.984 5091.3 5
  106.9449 217710.9 216
  110.9663 2736.5 2
  114.9613 1005695.7 999
  116.9659 2002 1
  122.94 2367.2 2
  124.982 2293 2
  133.9558 193908.1 192
  134.9399 2697.8 2
  134.9635 2046.2 2
  141.9511 2775.4 2
  149.9511 3056.1 3
  150.917 43119.6 42
  161.9508 21689.4 21
  176.9196 2816.1 2
  177.9279 46363.3 46
  178.9358 3699.5 3
  179.917 37451.6 37
  179.9613 210416.6 209
  195.939 5047.2 5
  196.9194 4037.2 4
  197.9274 617307.2 613
  211.8891 13301.7 13
  212.8969 13541.9 13
  213.9046 93832.8 93
  229.8995 9697.8 9
  275.8603 10847.2 10
  293.8853 1696 1
  321.9012 1723.7 1
  325.9183 2009.7 1
//