ACCESSION: MSBNK-UFZ-WANA0270237762PH
RECORD_TITLE: Chlorfenvinphos; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 12.533 min

MS$FOCUSED_ION: BASE_PEAK 326.176
MS$FOCUSED_ION: PRECURSOR_M/Z 358.9768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2751511.5
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$SPLASH: splash10-014j-6900000000-6dcbbfdab5ed96d81979
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.9739 CH2ClO2+ 2 80.9738 1.49
  98.9846 CH4ClO3+ 2 98.9843 2.82
  122.9998 C7H4Cl+ 2 122.9996 1.27
  132.9845 C8H2Cl+ 1 132.984 3.75
  168.9614 C8H3Cl2+ 1 168.9606 4.25
  169.9692 C8H4Cl2+ 1 169.9685 4.5
  196.9677 C6H8Cl2OP+ 2 196.9684 -3.86
  204.938 C8H4Cl3+ 2 204.9373 3.45
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  80.9739 1108.9 6
  98.9846 139798.8 849
  122.9998 1283.1 7
  132.9845 6919.5 42
  168.9614 13875.6 84
  169.9692 164362.6 999
  196.9677 3443.7 20
  204.938 5407.8 32
//