ACCESSION: MSBNK-Eawag-EA295006
RECORD_TITLE: Chlorpyrifos; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-01ot-2900000000-3169dbfdf2b277cfa7c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9787 H2O2P+ 2 64.9787 -0.34
  78.9401 OPS+ 2 78.9402 -0.87
  80.9737 CH2ClO2+ 2 80.9738 -0.78
  96.9508 H2O2PS+ 2 96.9508 0.07
  98.9844 CH4ClO3+ 1 98.9843 0.12
  106.945 C3HCl2+ 2 106.945 0.08
  109.0048 C2H6O3P+ 2 109.0049 -0.62
  110.9666 C2H4ClOS+ 2 110.9666 0.45
  114.9613 H4O3PS+ 2 114.9613 0.02
  133.9559 C4H2Cl2N+ 2 133.9559 0.37
  149.9512 C4H2Cl2NO+ 2 149.9508 2.7
  150.917 C4HCl2S+ 3 150.9171 -0.08
  161.9511 C5H2Cl2NO+ 2 161.9508 2.07
  177.9281 C5H2Cl2NS+ 2 177.928 0.72
  178.9362 C5H3Cl2NS+ 2 178.9358 2.53
  179.9173 C5HCl3N+ 2 179.9169 2.18
  179.9615 C5H4Cl2NO2+ 3 179.9614 0.5
  195.9382 C4H4ClNO2PS+ 5 195.9383 -0.72
  197.9274 C5H3Cl3NO+ 4 197.9275 -0.32
  211.889 C5HCl3NS+ 2 211.889 0
  212.8966 C4H2Cl2NOPS+ 2 212.8966 -0.13
  213.9047 C5H3Cl3NS+ 4 213.9046 0.38
  229.8996 C5H3Cl3NOS+ 4 229.8995 0.24
  275.8609 C5H2Cl3NO2PS+ 1 275.8604 1.79
  321.9204 C6H7Cl3N3O4S+ 1 321.9217 -4.27
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  64.9787 9462.7 5
  78.9401 15780.1 9
  80.9737 3290.3 1
  96.9508 1033332.1 591
  98.9844 9410.1 5
  106.945 391134.9 223
  109.0048 6856.2 3
  110.9666 7537.4 4
  114.9613 1745272.2 999
  133.9559 330477.5 189
  149.9512 3647.2 2
  150.917 108295.5 61
  161.9511 35564.8 20
  177.9281 111476.6 63
  178.9362 9449.9 5
  179.9173 70469.8 40
  179.9615 401658.5 229
  195.9382 18666.6 10
  197.9274 1050603.4 601
  211.889 30114.6 17
  212.8966 31682.6 18
  213.9047 238020.2 136
  229.8996 18909.7 10
  275.8609 18358.5 10
  321.9204 32789.6 18
//