ACCESSION: MSBNK-Eawag-EA295010
RECORD_TITLE: Chlorpyrifos; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-01ot-2910000000-ba821b94f503bfeb9235
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9403 OPS+ 2 78.9402 0.65
  96.9508 H2O2PS+ 2 96.9508 0.17
  98.9843 CH4ClO3+ 1 98.9843 -0.08
  106.945 C3HCl2+ 2 106.945 0.17
  109.0047 C2H6O3P+ 2 109.0049 -2.18
  110.9664 CH4O2PS+ 2 110.9664 -0.03
  114.9613 H4O3PS+ 2 114.9613 -0.07
  116.9654 C4H3ClP+ 1 116.9655 -1.12
  124.9821 C2H6O2PS+ 2 124.9821 0.61
  128.977 CH6O3PS+ 2 128.977 0.32
  133.9559 C4H2Cl2N+ 2 133.9559 0.22
  142.9926 C2H8O3PS+ 3 142.9926 0.01
  153.0134 C4H10O2PS+ 2 153.0134 0.24
  171.024 C5H12ClO2S+ 2 171.0241 -0.32
  179.9613 C5H4Cl2NO2+ 3 179.9614 -0.11
  197.9275 C5H3Cl3NO+ 4 197.9275 0.14
  213.9046 C5H3Cl3NS+ 4 213.9046 -0.14
  225.9583 C6H7Cl2NO2P+ 3 225.9586 -1.14
  275.8604 C5H2Cl3NO2PS+ 1 275.8604 0.09
  277.8938 C5H4Cl3NO4P+ 3 277.8938 0.09
  293.871 C5H4Cl3NO3PS+ 2 293.871 0.03
  321.9192 C9H3Cl3N3O4+ 1 321.9184 2.56
  325.9228 C9H8Cl3N3PS+ 1 325.9237 -2.62
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  78.9403 3160.5 1
  96.9508 821472.9 453
  98.9843 2525.2 1
  106.945 2030.5 1
  109.0047 4429.3 2
  110.9664 5268.5 2
  114.9613 1414389 781
  116.9654 2965.1 1
  124.9821 76637.7 42
  128.977 4914.5 2
  133.9559 2465.6 1
  142.9926 16990.1 9
  153.0134 2942.5 1
  171.024 5904.4 3
  179.9613 11014.3 6
  197.9275 1808386.2 999
  213.9046 302674.4 167
  225.9583 3503.7 1
  275.8604 101038.3 55
  277.8938 7315.2 4
  293.871 98365.6 54
  321.9192 10383.3 5
  325.9228 2607.9 1
//