ACCESSION: MSBNK-Athens_Univ-AU260902
RECORD_TITLE: Chlorfenvinphos; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2609

CH$NAME: Chlorfenvinphos
CH$NAME: Phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl ester
CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄Cl₃O₄P
CH$EXACT_MASS: 357.9695286
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.018 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 326.1763
MS$FOCUSED_ION: PRECURSOR_M/Z 358.9768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-0950000000-9db444f104f10840cd86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0146 C2H8O4P+ 2 127.0155 -6.95
  128.0181 C[13]CH8O4P+ 1 128.0194 -10.24
  155.0457 C4H12O4P+ 3 155.0468 -6.64
  156.0491 C3[13]CH12O4P+ 1 156.0507 -9.8
  169.9676 CH9Cl2O3P+ 4 169.9661 8.82
  171.9644 CH9Cl[37]ClO3P+ 1 171.9637 3.97
  204.9367 C8H4Cl3+ 3 204.9373 -3.12
  205.9398 C7[13]CH4Cl3+ 1 205.9412 -6.72
  206.9333 C8H4Cl2[37]Cl+ 1 206.9349 -7.57
  207.937 C4H8Cl3OP+ 2 207.9373 -1.4
  208.9291 Cl3H9O4P+ 3 208.9299 -3.52
  330.9445 C10H11Cl3O4P+ 1 330.9455 -3.09
  332.942 C10H11Cl2[37]ClO4P+ 1 332.9431 -3.27
  358.9767 C12H15Cl3O4P+ 1 358.9768 -0.18
  360.9729 C12H15Cl2[37]ClO4P+ 1 360.9744 -4.29
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  127.0146 120384 571
  128.0181 2060 9
  155.0457 210528 999
  156.0491 8136 38
  169.9676 11092 52
  171.9644 4604 21
  204.9367 102908 488
  205.9398 9948 47
  206.9333 93296 442
  207.937 5068 24
  208.9291 1228 5
  330.9445 2052 9
  332.942 1440 6
  358.9767 1872 8
  360.9729 1732 8
//