ACCESSION: MSBNK-Athens_Univ-AU260904
RECORD_TITLE: Chlorfenvinphos; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$SPLASH: splash10-014i-0930000000-b529ca22ba8484db52a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0142 C2H8O4P+ 2 127.0155 -10.36
  132.9833 C7H2OP+ 4 132.9838 -3.74
  155.0452 C4H12O4P+ 2 155.0468 -9.88
  168.9592 C2H8Cl3O2+ 4 168.9584 4.57
  169.967 C7H4ClOP+ 4 169.9683 -7.45
  170.9704 C6[13]CH4ClOP+ 1 170.9722 -10.62
  171.9641 C7H4[37]ClOP+ 1 171.9659 -10.07
  172.9674 C4H8Cl2OP+ 3 172.9684 -6.24
  196.9656 Cl3H13O3P+ 4 196.9662 -3.39
  198.9637 H13Cl2[37]ClO3P+ 1 198.9638 -0.81
  204.9364 C8H4Cl3+ 3 204.9373 -4.46
  205.9397 C7[13]CH4Cl3+ 1 205.9412 -7.18
  206.9332 C8H4Cl2[37]Cl+ 1 206.9349 -8.44
  207.9371 C4H8Cl3OP+ 2 207.9373 -0.83
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  127.0142 15140 63
  132.9833 1704 7
  155.0452 7860 32
  168.9592 8356 34
  169.967 239432 999
  170.9704 18168 75
  171.9641 92084 384
  172.9674 5256 21
  196.9656 3264 13
  198.9637 1540 6
  204.9364 74824 312
  205.9397 7584 31
  206.9332 68780 286
  207.9371 3056 12
//