ACCESSION: MSBNK-UFZ-WANA027005070APH
RECORD_TITLE: Chlorfenvinphos; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Chlorfenvinphos
CH$NAME: Clofenvinfos
CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄Cl₃O₄P
CH$EXACT_MASS: 357.969528598
CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1
CH$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$LINK: CHEMSPIDER 9703
CH$LINK: COMPTOX DTXSID7034250

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.502 min

MS$FOCUSED_ION: BASE_PEAK 326.1762
MS$FOCUSED_ION: PRECURSOR_M/Z 358.9768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6870702.5
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 3.11.2

PK$SPLASH: splash10-0pdj-4940000000-1ff1bb56c2610b02bd4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.9847 CH4ClO3+ 2 98.9843 3.11
  127.0161 C3H8ClO3+ 2 127.0156 3.37
  155.0475 C5H12ClO3+ 2 155.0469 3.44
  204.9382 C8H4Cl3+ 1 204.9373 4.46
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  98.9847 81207.6 877
  127.0161 87899.6 949
  155.0475 92465.8 999
  204.9382 88955.3 961
//