ACCESSION: MSBNK-Eawag-EA295008
RECORD_TITLE: Chlorpyrifos; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0002-0309000000-e0f5343f2722d612251f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9508 H2O2PS+ 2 96.9508 0.07
  114.9613 H4O3PS+ 2 114.9613 0.1
  124.9821 C2H6O2PS+ 2 124.9821 -0.11
  142.9926 C2H8O3PS+ 3 142.9926 -0.06
  153.0133 C4H10O2PS+ 2 153.0134 -0.48
  171.024 C4H12O3PS+ 2 171.0239 0.13
  197.9274 C5H3Cl3NO+ 4 197.9275 -0.17
  213.9045 C4H3Cl2NOPS+ 4 213.9045 0.27
  225.959 C7H7Cl3NO+ 3 225.9588 1.05
  241.9361 C7H7Cl3NS+ 3 241.9359 0.66
  275.8604 C5H2Cl3NO2PS+ 1 275.8604 -0.09
  293.871 C5H4Cl3NO3PS+ 2 293.871 0.24
  303.892 C7H6Cl3NO2PS+ 1 303.8917 0.97
  321.9022 C7H8Cl3NO3PS+ 1 321.9023 -0.25
  325.9245 C9H8Cl3N3PS+ 1 325.9237 2.63
  349.9337 C9H12Cl3NO3PS+ 1 349.9336 0.31
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  96.9508 187123.8 75
  114.9613 170408.5 69
  124.9821 230900.2 93
  142.9926 68002.6 27
  153.0133 72928.4 29
  171.024 123490.6 50
  197.9274 724764.8 293
  213.9045 4484.6 1
  225.959 12111.6 4
  241.9361 2877.4 1
  275.8604 9011.1 3
  293.871 188627 76
  303.892 18651.2 7
  321.9022 987328.7 400
  325.9245 3321.9 1
  349.9337 2464711.1 999
//