ACCESSION: MSBNK-Eawag-EA295105
RECORD_TITLE: Chlorpyrifos-methyl; 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 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 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 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$SPLASH: splash10-00fu-1910000000-7aff20447f8f0de185b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0185 C2H6S+ 1 62.0185 -0.36
  78.9944 CH4O2P+ 2 78.9943 0.73
  93.01 C2H6O2P+ 2 93.01 0.51
  97.0048 CH6O3P+ 2 97.0049 -0.79
  109.0049 C2H6O3P+ 2 109.0049 -0.52
  110.9665 CH4O2PS+ 2 110.9664 0.6
  124.9821 C2H6O2PS+ 2 124.9821 -0.03
  127.0156 C3H8ClO3+ 1 127.0156 -0.77
  142.9926 C2H8O3PS+ 2 142.9926 0.15
  150.918 Cl2H4NPS+ 1 150.9174 4.08
  167.9175 C4HCl3N+ 2 167.9169 3.22
  176.9196 C4HClNOPS+ 3 176.92 -1.75
  179.9171 C5HCl3N+ 2 179.9169 1.12
  197.9279 C5H3Cl3NO+ 2 197.9275 2.31
  207.9387 C6H4Cl2NOS+ 2 207.9385 0.69
  211.889 C5HCl3NS+ 2 211.889 -0.04
  229.8998 C5H3Cl3NOS+ 3 229.8995 0.94
  289.8805 C5H2Cl3N2O4P+ 1 289.8812 -2.48
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  62.0185 16041.9 22
  78.9944 207889.4 296
  93.01 4269.2 6
  97.0048 4113.7 5
  109.0049 12425.6 17
  110.9665 9904.6 14
  124.9821 699585.3 999
  127.0156 163617.2 233
  142.9926 669009 955
  150.918 4414.4 6
  167.9175 6314.3 9
  176.9196 14064.8 20
  179.9171 11186.7 15
  197.9279 18822 26
  207.9387 3105 4
  211.889 75848.2 108
  229.8998 55107 78
  289.8805 60123 85
//