ACCESSION: MSBNK-Athens_Univ-AU260906
RECORD_TITLE: Chlorfenvinphos; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.1 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.8-34.1 eV
AC$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 14.799 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$FOCUSED_ION: BASE_PEAK 102.1281
MS$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$SPLASH: splash10-0a70-9460000000-d5c0755d43163b592de2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0694 C4H9+ 1 57.0699 -8.39
  67.0535 C5H7+ 1 67.0542 -11.08
  71.0843 C5H11+ 1 71.0855 -17.92
  81.069 C6H9+ 2 81.0699 -10.23
  85.0996 C6H13+ 1 85.1012 -18.81
  123.1158 C9H15+ 1 123.1168 -8.27
  129.0527 C6H9O3+ 1 129.0546 -14.96
  149.0224 C8H5O3+ 1 149.0233 -6.28
  155.0439 C4H12O4P+ 2 155.0468 -18.5
  176.9502 C5H3ClO3P+ 3 176.9503 -0.45
  219.9559 C10HClO4+ 4 219.9558 0.67
  225.0415 C8H15ClO3P+ 2 225.0442 -12.02
  238.0806 C12H15O3P+ 1 238.0753 22.01
  241.0387 C8H15ClO4P+ 2 241.0391 -1.7
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0694 2016 999
  67.0535 444 220
  71.0843 1088 539
  81.069 364 180
  85.0996 420 208
  123.1158 368 182
  129.0527 324 160
  149.0224 552 273
  155.0439 388 192
  176.9502 396 196
  219.9559 412 204
  225.0415 1144 566
  238.0806 1252 620
  241.0387 368 182
//