ACCESSION: MSBNK-Eawag-EA295007
RECORD_TITLE: Chlorpyrifos; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-08fs-2900000000-b9485df818d11c39fef7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9787 H2O2P+ 2 64.9787 -0.04
  78.9402 OPS+ 2 78.9402 0.27
  96.9507 H2O2PS+ 2 96.9508 -0.45
  98.9845 CH4ClO3+ 1 98.9843 2.04
  106.9449 C3HCl2+ 2 106.945 -0.39
  110.9663 CH4O2PS+ 2 110.9664 -0.93
  114.9613 H4O3PS+ 2 114.9613 -0.42
  118.9449 C3HClOP+ 3 118.9448 0.71
  122.9401 C3HCl2O+ 2 122.9399 1.82
  128.9774 C2H6ClO2S+ 2 128.9772 1.75
  133.9559 C4H2Cl2N+ 2 133.9559 0.14
  134.9398 C4HCl2O+ 4 134.9399 -0.49
  141.9509 C4HNOPS+ 2 141.9511 -1.67
  143.9401 C4ClNOP+ 2 143.9401 0.32
  149.9514 C4H2Cl2NO+ 1 149.9508 4.23
  150.917 C4HCl2S+ 3 150.9171 -0.28
  161.9508 C5H2Cl2NO+ 2 161.9508 0.15
  176.9198 C4HClNOPS+ 2 176.92 -0.62
  177.9279 C5H2Cl2NS+ 2 177.928 -0.35
  178.9355 C4H3ClNOPS+ 4 178.9356 -0.45
  179.917 C5HCl3N+ 2 179.9169 0.4
  179.9614 C5H4Cl2NO2+ 3 179.9614 0.05
  195.9392 C5H4Cl2NOS+ 2 195.9385 3.23
  197.9273 C4H3Cl2NO2P+ 4 197.9273 0.22
  211.8887 C4HCl2NOPS+ 2 211.8888 -0.3
  212.8963 C4H2Cl2NOPS+ 2 212.8966 -1.35
  213.9045 C4H3Cl2NOPS+ 4 213.9045 0.27
  293.8853 C9H4Cl3NPS+ 1 293.8862 -3.15
  321.9201 C6H7Cl3N3O4S+ 1 321.9217 -4.99
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  64.9787 43932 31
  78.9402 48007.1 34
  96.9507 817370.3 582
  98.9845 8411.9 5
  106.9449 802813.4 572
  110.9663 3218.3 2
  114.9613 1401602 999
  118.9449 26922 19
  122.9401 3904.1 2
  128.9774 3229.6 2
  133.9559 369347.1 263
  134.9398 5483.2 3
  141.9509 6961 4
  143.9401 15371 10
  149.9514 3268.3 2
  150.917 169480.9 120
  161.9508 70019.7 49
  176.9198 17106 12
  177.9279 76404.7 54
  178.9355 11869.8 8
  179.917 170788.4 121
  179.9614 203357.3 144
  195.9392 7913.6 5
  197.9273 412829.1 294
  211.8887 17811.3 12
  212.8963 13136.1 9
  213.9045 55673.8 39
  293.8853 5306.1 3
  321.9201 20855 14
//