ACCESSION: MSBNK-Athens_Univ-AU231557
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 11.745 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 393.0658
MS$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$SPLASH: splash10-00dl-0049000000-5ef3f2f784c7d548da2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.0202 C10H3F2- 4 161.0208 -3.94
  185.0541 C5H8F3N2O2- 4 185.0543 -1.02
  252.0437 C13H6F4N- 7 252.0442 -1.79
  272.0505 C18H7FNO- 7 272.0517 -4.52
  273.0545 C17[13]CH7FNO- 1 273.0545 -0.16
  309.066 C17H10F5- 5 309.0708 -15.56
  310.0727 C16[13]CH10F5- 1 310.0736 -3.07
  325.0577 C18H8F3N2O- 5 325.0594 -5.43
  329.0689 C18H9F4N2- 3 329.0707 -5.49
  330.074 C17[13]CH9F4N2- 1 330.0735 1.39
  331.0792 C16[13]C2H9F4N2- 1 331.0769 6.82
  353.0569 C19H8F3N2O2- 2 353.0543 7.36
  373.0622 C19H9F4N2O2- 1 373.0606 4.31
  374.0585 C18[13]CH9F4N2O2- 1 374.0634 -12.95
  393.0658 C19H10F5N2O2- 1 393.0668 -2.54
  394.0701 C18[13]CH10F5N2O2- 1 394.0696 1.23
  395.0687 C17[13]C2H10F5N2O2- 1 395.073 -10.74
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  161.0202 992 52
  185.0541 468 24
  252.0437 1180 62
  272.0505 18728 999
  273.0545 1852 98
  309.066 1700 90
  310.0727 324 17
  325.0577 436 23
  329.0689 9788 522
  330.074 1976 105
  331.0792 320 17
  353.0569 1776 94
  373.0622 7016 374
  374.0585 1044 55
  393.0658 15104 805
  394.0701 2816 150
  395.0687 460 24
//