ACCESSION: MSBNK-Athens_Univ-AU260903
RECORD_TITLE: Chlorfenvinphos; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 326.1757
MS$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$SPLASH: splash10-0pvi-0790000000-0adb94cd92aa4bec59ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0145 C2H8O4P+ 2 127.0155 -7.45
  128.0182 C[13]CH8O4P+ 1 128.0194 -9.47
  155.0454 C4H12O4P+ 3 155.0468 -8.59
  156.0493 C3[13]CH12O4P+ 1 156.0507 -8.75
  168.9595 C7H3ClOP+ 4 168.9605 -5.79
  169.9672 C7H4ClOP+ 4 169.9683 -6.6
  170.9704 C6[13]CH4ClOP+ 1 170.9722 -10.15
  171.9642 C7H4[37]ClOP+ 1 171.9659 -9.89
  172.9681 C4H8Cl2OP+ 2 172.9684 -1.98
  196.9652 Cl3H13O3P+ 4 196.9662 -5.44
  204.9367 C8H4Cl3+ 3 204.9373 -3.14
  205.9398 C7[13]CH4Cl3+ 1 205.9412 -6.88
  206.9334 C8H4Cl2[37]Cl+ 1 206.9349 -7.51
  207.9367 C4H8Cl3OP+ 2 207.9373 -2.97
  208.9298 Cl3H9O4P+ 3 208.9299 -0.49
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  127.0145 49880 426
  128.0182 720 6
  155.0454 24008 205
  156.0493 704 6
  168.9595 1392 11
  169.9672 79896 682
  170.9704 6348 54
  171.9642 33492 286
  172.9681 2144 18
  196.9652 844 7
  204.9367 116888 999
  205.9398 12024 102
  206.9334 111244 950
  207.9367 5764 49
  208.9298 1200 10
//