ACCESSION: MSBNK-Eawag-EA295002
RECORD_TITLE: Chlorpyrifos; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0002-0309000000-1c03b781190605e158ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9508 H2O2PS+ 2 96.9508 0.07
  114.9613 H4O3PS+ 2 114.9613 0.02
  124.9821 C2H6O2PS+ 2 124.9821 0.21
  142.9927 C2H8O3PS+ 2 142.9926 0.36
  153.0134 C4H10O2PS+ 2 153.0134 0.24
  171.024 C4H12O3PS+ 2 171.0239 0.42
  197.9275 C5H3Cl3NO+ 4 197.9275 -0.02
  213.9042 C8Cl2OS+ 4 213.9041 0.5
  225.9594 C7H7Cl3NO+ 2 225.9588 2.64
  275.8607 C5H2Cl3NO2PS+ 1 275.8604 1.25
  293.8714 C5H4Cl3NO3PS+ 2 293.871 1.43
  303.8917 C7H6Cl3NO2PS+ 1 303.8917 0.05
  321.9026 C7H8Cl3NO3PS+ 1 321.9023 1.02
  349.9336 C9H12Cl3NO3PS+ 1 349.9336 0.06
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  96.9508 280309 78
  114.9613 244080 68
  124.9821 335080.9 94
  142.9927 113647.5 31
  153.0134 106302.5 29
  171.024 184882.8 51
  197.9275 1065548.4 299
  213.9042 9811.8 2
  225.9594 14933.2 4
  275.8607 21610.7 6
  293.8714 318365.8 89
  303.8917 21789.4 6
  321.9026 1552407.4 436
  349.9336 3555195.3 999
//