MassBank Record: SM847202



 Dichlorvos; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM847202
RECORD_TITLE: Dichlorvos; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8472

CH$NAME: Dichlorvos CH$NAME: 2,2-dichloroethenyl dimethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C4H7Cl2O4P CH$EXACT_MASS: 219.94590 CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 CH$LINK: CAS 62-73-7 CH$LINK: CHEBI 34690 CH$LINK: KEGG C14430 CH$LINK: PUBCHEM CID:3039 CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2931
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.616 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 220.953 MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-0930000000-62f725b3cb5b2d33fd64 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 76.9788 C2H2ClO+ 2 76.9789 -0.28 78.9943 CH4O2P+ 2 78.9943 -0.23 94.9449 C2HCl2+ 2 94.945 -0.43 94.9894 C2H4ClO2+ 2 94.9894 -0.37 96.9604 CH3ClOP+ 2 96.9605 -0.18 97.0049 CH6O3P+ 2 97.0049 -0.21 98.9841 H4O4P+ 2 98.9842 -0.28 108.9607 C3H3Cl2+ 2 108.9606 0.93 109.0047 C2H6O3P+ 2 109.0049 -2.17 112.9997 CH6O4P+ 2 112.9998 -0.71 127.0154 C2H8O4P+ 2 127.0155 -0.39 128.0218 C4H4N2O3+ 1 128.0216 1.14 130.9659 CH5ClO3P+ 2 130.9659 -0.16 144.9815 C2H7ClO3P+ 2 144.9816 -0.52 188.9269 C3H4Cl2O3P+ 1 188.927 -0.12 220.9531 C4H8Cl2O4P+ 1 220.9532 -0.37 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 76.9788 187363.9 6 78.9943 1950574.8 68 94.9449 63536 2 94.9894 39450.6 1 96.9604 327651.9 11 97.0049 81219.7 2 98.9841 30337.8 1 108.9607 55669.1 1 109.0047 109486.5 3 112.9997 283629.4 10 127.0154 28278266 999 128.0218 96207.1 3 130.9659 32984.3 1 144.9815 1921989.4 67 188.9269 32220.6 1 220.9531 12438564 439 //