ACCESSION: MSBNK-Eawag-EA295011
RECORD_TITLE: Chlorpyrifos; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-01ot-2900000000-9bb1451e70826e7e9a9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9785 H2O2P+ 1 64.9787 -3.27
  78.9402 OPS+ 2 78.9402 0.4
  80.9737 CH2ClO2+ 2 80.9738 -1.03
  96.9507 H2O2PS+ 2 96.9508 -0.14
  98.9843 CH4ClO3+ 1 98.9843 -0.28
  106.9449 C3HCl2+ 2 106.945 -0.67
  109.0047 C2H6O3P+ 2 109.0049 -1.9
  110.9663 CH4O2PS+ 2 110.9664 -1.38
  114.9613 H4O3PS+ 2 114.9613 -0.42
  124.982 C2H6O2PS+ 2 124.9821 -0.43
  128.977 CH6O3PS+ 2 128.977 0.56
  133.9558 C4H2Cl2N+ 2 133.9559 -0.23
  142.9928 C3H8ClO2S+ 2 142.9928 -0.31
  149.9504 C4H2Cl2NO+ 2 149.9508 -2.5
  150.9169 C3HClOPS+ 3 150.9169 -0.17
  161.9508 C5H2Cl2NO+ 2 161.9508 -0.22
  177.928 C5H2Cl2NS+ 2 177.928 0.05
  179.9613 C5H4Cl2NO2+ 3 179.9614 -0.33
  195.9384 C4H4ClNO2PS+ 4 195.9383 0.25
  196.9199 C4H2Cl2NO2P+ 2 196.9195 1.97
  197.9275 C5H3Cl3NO+ 4 197.9275 -0.02
  211.8893 C5HCl3NS+ 2 211.889 1.61
  212.8968 C5H2Cl3NS+ 2 212.8968 -0.16
  213.9045 C4H3Cl2NOPS+ 4 213.9045 0.41
  275.8603 C5H2Cl3NO2PS+ 1 275.8604 -0.24
  277.8941 C5H4Cl3NO4P+ 4 277.8938 1.03
  293.851 C8Cl3NOPS+ 1 293.8498 4.05
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  64.9785 1927.6 1
  78.9402 3739.6 2
  80.9737 1748.1 1
  96.9507 709683.8 535
  98.9843 3850.3 2
  106.9449 41650.2 31
  109.0047 1875.7 1
  110.9663 5870.9 4
  114.9613 1261355.2 951
  124.982 11272.9 8
  128.977 1969.9 1
  133.9558 53161.5 40
  142.9928 2771 2
  149.9504 2178.1 1
  150.9169 9674.3 7
  161.9508 8318.8 6
  177.928 19568.3 14
  179.9613 151615.5 114
  195.9384 4196.8 3
  196.9199 2356.1 1
  197.9275 1324158.9 999
  211.8893 5035.8 3
  212.8968 10618.8 8
  213.9045 243057.7 183
  275.8603 52794.7 39
  277.8941 3589.9 2
  293.851 2220.1 1
//