ACCESSION: MSBNK-Eawag-EA295005
RECORD_TITLE: Chlorpyrifos; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-01ot-2910000000-b384378ff2454771bc14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.9789 H2O2P+ 2 64.9787 2.58
  96.9508 H2O2PS+ 2 96.9508 0.38
  98.9842 CH4ClO3+ 1 98.9843 -1.7
  106.945 C3HCl2+ 2 106.945 0.36
  109.005 C2H6O3P+ 2 109.0049 0.67
  110.9662 CH4O2PS+ 2 110.9664 -1.92
  114.9614 H4O3PS+ 2 114.9613 0.45
  116.9658 C4H3ClP+ 1 116.9655 2.47
  124.9822 C3H6ClOS+ 2 124.9822 -0.16
  128.9766 CH6O3PS+ 3 128.977 -3.01
  133.956 C4H2Cl2N+ 2 133.9559 0.52
  150.9169 C3HClOPS+ 3 150.9169 0.16
  161.9509 C5H2Cl2NO+ 2 161.9508 0.52
  177.9279 C5H2Cl2NS+ 2 177.928 -0.29
  179.9615 C5H4Cl2NO2+ 3 179.9614 1
  195.939 C5H4Cl2NOS+ 3 195.9385 2.37
  196.9186 C4H2Cl2NO2P+ 1 196.9195 -4.38
  197.9275 C5H3Cl3NO+ 4 197.9275 0.14
  211.8894 C5HCl3NS+ 2 211.889 2.03
  212.8971 C5H2Cl3NS+ 2 212.8968 1.39
  213.9047 C5H3Cl3NS+ 4 213.9046 0.47
  229.8995 C5H3Cl3NOS+ 4 229.8995 -0.28
  275.8606 C5H2Cl3NO2PS+ 1 275.8604 0.71
  321.9199 C9H3Cl3N3O4+ 1 321.9184 4.8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  64.9789 6328.5 2
  96.9508 1269524.5 563
  98.9842 7462.9 3
  106.945 74250.3 32
  109.005 3898.1 1
  110.9662 5765.2 2
  114.9614 2131557.5 946
  116.9658 5537 2
  124.9822 27388.4 12
  128.9766 6910.2 3
  133.956 95442.1 42
  150.9169 17007.1 7
  161.9509 19173.1 8
  177.9279 39937.1 17
  179.9615 250879 111
  195.939 11014 4
  196.9186 5410.5 2
  197.9275 2249647.3 999
  211.8894 11729.6 5
  212.8971 20678.4 9
  213.9047 482668.9 214
  229.8995 27413.7 12
  275.8606 93945.9 41
  321.9199 41951 18
//