ACCESSION: MSBNK-Athens_Univ-AU260901
RECORD_TITLE: Chlorfenvinphos; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 11.002 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$FOCUSED_ION: BASE_PEAK 326.1758
MS$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$SPLASH: splash10-0a4i-0809000000-d8b8d1c66fd6bdf80564
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0144 C2H8O4P+ 2 127.0155 -8.08
  155.0457 C4H12O4P+ 3 155.0468 -6.75
  156.0489 C3[13]CH12O4P+ 1 156.0507 -11.11
  204.9365 C7H4Cl2OP+ 3 204.9371 -3.16
  205.9384 C6[13]CH4Cl2OP+ 1 205.941 -12.9
  206.9332 C7H4Cl[37]ClOP+ 1 206.9347 -7.59
  330.9454 C10H11Cl3O4P+ 1 330.9455 -0.38
  332.9419 C10H11Cl2[37]ClO4P+ 1 332.9431 -3.64
  358.9769 C12H15Cl3O4P+ 1 358.9768 0.16
  359.98 C11[13]CH15Cl3O4P+ 1 359.9807 -2
  360.9741 C12H15Cl2[37]ClO4P+ 1 360.9744 -0.88
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  127.0144 46168 118
  155.0457 389896 999
  156.0489 11968 30
  204.9365 20680 52
  205.9384 2236 5
  206.9332 15596 39
  330.9454 19300 49
  332.9419 16232 41
  358.9769 213416 546
  359.98 23176 59
  360.9741 183564 470
//