MassBank Record: MSBNK-Eawag-EA295109
ACCESSION: MSBNK-Eawag-EA295109
RECORD_TITLE: Chlorpyrifos-methyl; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-00dl-0920000000-0f721e34e0aa21496d97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.9943 CH4O2P+ 2 78.9943 -0.54
109.0048 C2H6O3P+ 2 109.0049 -0.89
110.9663 CH4O2PS+ 2 110.9664 -1.11
124.982 C2H6O2PS+ 2 124.9821 -0.67
127.0154 C3H8ClO3+ 1 127.0156 -2.27
142.9925 C2H8O3PS+ 2 142.9926 -0.83
211.889 C5HCl3NS+ 2 211.889 0.19
211.9432 C6H5Cl3NO+ 2 211.9431 0.27
289.8759 C6H4Cl3NO2PS+ 1 289.876 -0.67
321.902 C7H8Cl3NO3PS+ 1 321.9023 -0.93
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
78.9943 15502.2 25
109.0048 9792.5 16
110.9663 10004.6 16
124.982 609665.9 999
127.0154 89037.7 145
142.9925 476049.1 780
211.889 1665.8 2
211.9432 2829.5 4
289.8759 348334.4 570
321.902 120979.3 198
//