MassBank Record: UF403801



 Chlorfenvinphos; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF403801
RECORD_TITLE: Chlorfenvinphos; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4038

CH$NAME: Chlorfenvinphos CH$NAME: [2-Chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H14Cl3O4P CH$EXACT_MASS: 357.9695 CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=CC=C(Cl)C=C1Cl CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 CH$LINK: CAS 470-90-6 CH$LINK: CHEBI 38598 CH$LINK: PUBCHEM CID:10107 CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9703
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 26.076 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 308.1522 MS$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 2.2.1
PK$SPLASH: splash10-z3e0000000-264cdf6842d160bda612 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 98.984 H4O4P+ 2 98.9842 -1.56 127.0151 C2H8O4P+ 2 127.0155 -3.12 198.9031 C5H3Cl3P+ 1 198.9032 -0.59 204.9373 C8H4Cl3+ 2 204.9373 -0.18 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 98.984 112184.8 999 127.0151 5155.6 45 198.9031 4562.5 40 204.9373 47758.9 425 //