ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER
2931
CH$LINK: COMPTOX
DTXSID5020449
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//
