ACCESSION: MSBNK-Eawag-EA295003
RECORD_TITLE: Chlorpyrifos; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0002-1920000000-1f0cc45d40a433cd21db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9507 H2O2PS+ 2 96.9508 -0.24
  98.9842 CH4ClO3+ 1 98.9843 -1.4
  109.0049 C2H6O3P+ 2 109.0049 0.03
  114.9613 H4O3PS+ 2 114.9613 -0.33
  124.9821 C2H6O2PS+ 2 124.9821 0.05
  128.9767 CH6O3PS+ 3 128.977 -2.54
  142.9927 C2H8O3PS+ 2 142.9926 0.22
  153.0134 C4H10O2PS+ 2 153.0134 0.3
  171.024 C4H12O3PS+ 2 171.0239 0.13
  197.9274 C5H3Cl3NO+ 4 197.9275 -0.12
  213.9046 C5H3Cl3NS+ 4 213.9046 -0.28
  225.9589 C7H7Cl3NO+ 3 225.9588 0.38
  241.9362 C7H7Cl3NS+ 3 241.9359 0.99
  275.8604 C5H2Cl3NO2PS+ 1 275.8604 -0.09
  277.8937 C5H4Cl3NO4P+ 3 277.8938 -0.48
  293.871 C5H4Cl3NO3PS+ 2 293.871 0.03
  303.8914 C7H6Cl3NO2PS+ 1 303.8917 -0.97
  321.9022 C7H8Cl3NO3PS+ 1 321.9023 -0.19
  325.9169 C9H6Cl3N2O3P+ 1 325.9176 -2.28
  349.9332 C9H12Cl3NO3PS+ 1 349.9336 -1.06
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  96.9507 994953.1 354
  98.9842 4097.9 1
  109.0049 4232.9 1
  114.9613 1608146.9 573
  124.9821 424469.8 151
  128.9767 6245.4 2
  142.9927 113284.1 40
  153.0134 99452.7 35
  171.024 152270.4 54
  197.9274 2800874.7 999
  213.9046 153635 54
  225.9589 27187.5 9
  241.9362 4844.4 1
  275.8604 92937.5 33
  277.8937 10176.5 3
  293.871 888712.2 316
  303.8914 11259.1 4
  321.9022 211696 75
  325.9169 3637 1
  349.9332 42279.1 15
//