ACCESSION: MSBNK-Eawag-EA295111
RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE: 60%; 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 2951

CH$NAME: Chlorpyrifos-methyl
CH$NAME: dimethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-{5}-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇Cl₃NO₃PS
CH$EXACT_MASS: 320.8950
CH$SMILES: Clc1c(OP(=S)(OC)OC)nc(Cl)c(Cl)c1
CH$IUPAC: InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3
CH$LINK: CAS 5598-13-0
CH$LINK: CHEBI 34632
CH$LINK: KEGG C14520
CH$LINK: PUBCHEM CID:21803
CH$LINK: INCHIKEY HRBKVYFZANMGRE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20493
CH$LINK: COMPTOX DTXSID6032352

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 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 14.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 321.9026
MS$FOCUSED_ION: PRECURSOR_M/Z 321.9023
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$SPLASH: splash10-00fu-1910000000-dfa6fc5471e7c2402fe0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0184 C2H6S+ 1 62.0185 -0.53
  78.9943 CH4O2P+ 2 78.9943 -0.54
  109.0048 C2H6O3P+ 2 109.0049 -1.07
  110.9661 CH4O2PS+ 2 110.9664 -2.91
  124.982 C2H6O2PS+ 2 124.9821 -0.75
  127.0154 C3H8ClO3+ 1 127.0156 -2.11
  142.9925 C2H8O3PS+ 2 142.9926 -0.83
  150.9173 Cl2H4NPS+ 3 150.9174 -0.69
  167.9168 C3HCl2NOP+ 2 167.9167 0.4
  176.9199 C4HClNOPS+ 2 176.92 -0.4
  179.9168 C4HCl2NOP+ 2 179.9167 0.16
  197.9273 C4H3Cl2NO2P+ 3 197.9273 -0.03
  207.9387 C6H4Cl2NOS+ 2 207.9385 0.88
  211.8888 C4HCl2NOPS+ 2 211.8888 0.17
  229.8994 C4H3Cl2NO2PS+ 3 229.8994 -0.03
  274.8514 C5HCl3NO2PS+ 1 274.8526 -4.44
  289.8763 C6H4Cl3NO2PS+ 1 289.876 0.77
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  62.0184 7717.2 24
  78.9943 85114.3 267
  109.0048 5955.7 18
  110.9661 3346.1 10
  124.982 318222.5 999
  127.0154 79369.1 249
  142.9925 282048 885
  150.9173 2639 8
  167.9168 1897.7 5
  176.9199 6027.2 18
  179.9168 4022.8 12
  197.9273 8988 28
  207.9387 2031 6
  211.8888 35552.9 111
  229.8994 23082.6 72
  274.8514 2315.2 7
  289.8763 20258.3 63
//