ACCESSION: MSBNK-Eawag-EA295106
RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00bc-3900000000-d193f5b9229a47cf7cb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0184 C2H6S+ 1 62.0185 -0.53
  78.9943 CH4O2P+ 2 78.9943 -0.28
  93.0099 C2H6O2P+ 2 93.01 -0.56
  97.0051 CH6O3P+ 2 97.0049 2.09
  106.9449 C3HCl2+ 2 106.945 -0.76
  109.0053 C2H6O3P+ 2 109.0049 3.7
  124.982 C2H6O2PS+ 2 124.9821 -0.59
  127.0155 C3H8ClO3+ 1 127.0156 -1.4
  142.9926 C2H8O3PS+ 2 142.9926 -0.34
  150.9167 Cl2H4NPS+ 3 150.9174 -4.53
  161.9504 C4H2ClNO2P+ 2 161.9506 -1.48
  167.9167 C3HCl2NOP+ 2 167.9167 -0.13
  176.92 C4HClNOPS+ 2 176.92 0.11
  179.9169 C5HCl3N+ 2 179.9169 -0.27
  197.9273 C4H3Cl2NO2P+ 3 197.9273 0.27
  211.8888 C4HCl2NOPS+ 2 211.8888 -0.2
  229.9004 C5H3Cl3NOS+ 2 229.8995 3.77
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  62.0184 17220.8 58
  78.9943 252988.8 863
  93.0099 14048.1 47
  97.0051 4218 14
  106.9449 8070.1 27
  109.0053 6985.4 23
  124.982 265122.4 904
  127.0155 86905.1 296
  142.9926 292773.7 999
  150.9167 9535.9 32
  161.9504 4749.9 16
  167.9167 12205.1 41
  176.92 37858.7 129
  179.9169 14568.7 49
  197.9273 11968.1 40
  211.8888 45498 155
  229.9004 11522.4 39
//