MassBank Record: SM847901



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


ACCESSION: SM847901
RECORD_TITLE: Chlorfenvinphos; 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 8479

CH$NAME: Chlorfenvinphos CH$NAME: [(Z)-2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H14Cl3O4P CH$EXACT_MASS: 357.96953 CH$SMILES: CCOP(=O)(OCC)O\C(=C/Cl)c1ccc(Cl)cc1Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8- CH$LINK: CAS 470-90-6 CH$LINK: PUBCHEM CID:5377784 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-WQLSENKSSA-N CH$LINK: CHEMSPIDER 4526760
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.636 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 358.9767 MS$FOCUSED_ION: PRECURSOR_M/Z 358.9768 MS$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: splash10-052b-5921000000-ca673e01864845cb768e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 80.9737 CH2ClO2+ 2 80.9738 -0.85 98.9842 H4O4P+ 2 98.9842 -0.05 109.0048 C2H6O3P+ 2 109.0049 -0.63 116.9946 CH6ClO4+ 1 116.9949 -2.62 127.0155 C2H8O4P+ 2 127.0155 -0.03 131.0104 C2H8ClO4+ 1 131.0106 -1.17 155.0467 C4H12O4P+ 2 155.0468 -0.23 168.9606 C8H3Cl2+ 2 168.9606 -0.2 169.9684 C8H4Cl2+ 2 169.9685 -0.18 196.9667 Cl3H13O3P+ 1 196.9662 2.41 200.9863 C8H7ClO2P+ 2 200.9867 -2.08 204.9373 C8H4Cl3+ 2 204.9373 0.15 236.9634 C8H8Cl2O2P+ 2 236.9633 0.07 330.9455 C10H11Cl3O4P+ 1 330.9455 -0.02 358.9769 C12H15Cl3O4P+ 1 358.9768 0.23 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 80.9737 124576.8 2 98.9842 45337940 999 109.0048 347102.5 7 116.9946 156115.4 3 127.0155 20813464 458 131.0104 176542.1 3 155.0467 34428564 758 168.9606 361451.5 7 169.9684 17662026 389 196.9667 59373.4 1 200.9863 46979.4 1 204.9373 20570846 453 236.9634 59913.8 1 330.9455 1583408.6 34 358.9769 7408686.5 163 //