ACCESSION: MSBNK-Athens_Univ-AU231558
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.28
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 2315

CH$NAME: Diflufenican
CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₁F₅N₂O₂
CH$EXACT_MASS: 394.0740687
CH$SMILES: FC1=CC=C(NC(=O)C2=CC=CN=C2OC2=CC=CC(=C2)C(F)(F)F)C(F)=C1
CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
CH$LINK: CAS 83164-33-4
CH$LINK: CHEBI 81824
CH$LINK: KEGG C18549
CH$LINK: PUBCHEM CID:91735
CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82834
CH$LINK: COMPTOX DTXSID4041494

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 11.720 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 393.0662
MS$FOCUSED_ION: PRECURSOR_M/Z 393.0668
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-00di-0192000000-f90d5783512787fad042
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0214 C7H4F3O- 3 161.022 -3.31
  162.0276 C6[13]CH4F3O- 1 162.0248 17.55
  185.0506 C11H6FN2- 6 185.052 -7.98
  218.0453 C9H7F3NO2- 7 218.0434 8.5
  229.0391 C10H5F4N2- 6 229.0394 -1.26
  238.0507 C9H8F4NO2- 7 238.0497 4.27
  252.044 C13H6F4N- 7 252.0442 -0.76
  272.0506 C13H7F5N- 7 272.0504 0.73
  273.0528 C12[13]CH7F5N- 1 273.0532 -1.48
  274.056 C11[13]C2H7F5N- 1 274.0566 -2.04
  302.0686 C13H10F4N2O2- 5 302.0684 0.76
  309.0645 C18H8F3N2- 6 309.0645 -0.09
  310.0666 C17[13]CH8F3N2- 1 310.0673 -2.4
  325.0574 C18H8F3N2O- 4 325.0594 -6.31
  329.0688 C18H9F4N2- 4 329.0707 -5.93
  330.0727 C17[13]CH9F4N2- 1 330.0735 -2.63
  345.0676 C15H10F5N2O2- 2 345.0668 2.2
  353.0492 C19H8F3N2O2- 2 353.0543 -14.67
  354.0559 C18[13]CH8F3N2O2- 1 354.0571 -3.53
  355.0529 C16H8F5N2O2- 2 355.0511 4.93
  373.0597 C19H9F4N2O2- 1 373.0606 -2.44
  374.0658 C18[13]CH9F4N2O2- 1 374.0634 6.4
  393.0609 C19H10F5N2O2- 1 393.0668 -14.97
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  161.0214 5716 118
  162.0276 540 11
  185.0506 1668 34
  218.0453 512 10
  229.0391 776 16
  238.0507 1580 32
  252.044 1964 40
  272.0506 48288 999
  273.0528 5568 115
  274.056 620 12
  302.0686 336 6
  309.0645 1468 30
  310.0666 400 8
  325.0574 568 11
  329.0688 7336 151
  330.0727 1344 27
  345.0676 420 8
  353.0492 2068 42
  354.0559 360 7
  355.0529 300 6
  373.0597 2572 53
  374.0658 700 14
  393.0609 732 15
//