ACCESSION: MSBNK-Eawag-EA295013
RECORD_TITLE: Chlorpyrifos; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 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$SPLASH: splash10-08fs-2900000000-b3d73af1ad2b48fb311b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9786 H2O2P+ 2 64.9787 -0.81
  78.9401 OPS+ 2 78.9402 -0.74
  96.9507 H2O2PS+ 2 96.9508 -0.34
  106.9449 C3HCl2+ 2 106.945 -0.67
  110.9664 CH4O2PS+ 2 110.9664 0.24
  114.9613 H4O3PS+ 2 114.9613 -0.59
  118.9449 C3HClOP+ 3 118.9448 0.63
  133.9558 C4H2Cl2N+ 2 133.9559 -0.53
  134.9634 C3H3ClNOP+ 4 134.9635 -0.96
  143.94 C4ClNOP+ 2 143.9401 -0.72
  150.917 C3HClOPS+ 3 150.9169 0.49
  161.9508 C5H2Cl2NO+ 2 161.9508 -0.1
  176.92 C4HClNOPS+ 2 176.92 0.11
  177.9279 C5H2Cl2NS+ 2 177.928 -0.4
  178.9353 C4H3ClNOPS+ 5 178.9356 -1.62
  179.9169 C5HCl3N+ 2 179.9169 -0.21
  179.9613 C4H4ClNO3P+ 3 179.9612 0.42
  195.9387 C5H4Cl2NOS+ 4 195.9385 0.99
  197.9274 C4H3Cl2NO2P+ 4 197.9273 0.42
  211.8885 C4HCl2NOPS+ 2 211.8888 -1.57
  212.8967 C5H2Cl3NS+ 2 212.8968 -0.35
  213.9046 C5H3Cl3NS+ 4 213.9046 -0.14
  293.8488 C8Cl3NOPS+ 1 293.8498 -3.47
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  64.9786 19376.9 27
  78.9401 20646.5 29
  96.9507 420727.7 602
  106.9449 399589.1 571
  110.9664 2791.9 3
  114.9613 698072.4 999
  118.9449 8614.6 12
  133.9558 181229.4 259
  134.9634 3446.3 4
  143.94 6687.4 9
  150.917 54748.8 78
  161.9508 33542 48
  176.92 5871.6 8
  177.9279 31192.7 44
  178.9353 3686.3 5
  179.9169 78482.5 112
  179.9613 93002.6 133
  195.9387 1839.6 2
  197.9274 210913.7 301
  211.8885 6675.6 9
  212.8967 6158.5 8
  213.9046 22055.1 31
  293.8488 6042.5 8
//