ACCESSION: MSBNK-Athens_Univ-AU231503
RECORD_TITLE: Diflufenican; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 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 11.727 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$FOCUSED_ION: BASE_PEAK 279.1587
MS$FOCUSED_ION: PRECURSOR_M/Z 395.0813
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$SPLASH: splash10-014i-0090000000-af0e15f03ead3dc42755
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  233.0517 C15H6FN2+ 6 233.051 3.21
  234.0543 C14[13]CH6FN2+ 1 234.0549 -2.3
  238.0474 C12H7F3NO+ 6 238.0474 0.09
  246.0355 C13H6F2NO2+ 7 246.0361 -2.45
  247.0408 C12[13]CH6F2NO2+ 1 247.04 3.04
  265.054 C16H8FNO2+ 7 265.0534 2.33
  266.0422 C16H6F2NO+ 9 266.0412 3.96
  267.0451 C15[13]CH6F2NO+ 1 267.0451 -0.16
  268.0475 C14[13]C2H6F2NO+ 1 268.0485 -3.4
  284.0529 C19H7FNO+ 7 284.0506 8.02
  285.0548 C18[13]CH7FNO+ 1 285.0545 1.06
  335.0615 C19H9F2N2O2+ 4 335.0627 -3.51
  355.066 C19H10F3N2O2+ 2 355.0689 -8.21
  375.0748 C19H11F4N2O2+ 1 375.0751 -0.86
  376.0792 C18[13]CH11F4N2O2+ 1 376.079 0.58
  377.0696 C19H10F5N2O+ 1 377.0708 -3.08
  395.0811 C19H12F5N2O2+ 1 395.0813 -0.57
  396.085 C18[13]CH12F5N2O2+ 1 396.0852 -0.66
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  233.0517 9024 41
  234.0543 1416 6
  238.0474 3328 15
  246.0355 13796 64
  247.0408 2424 11
  265.054 2224 10
  266.0422 215184 999
  267.0451 28216 130
  268.0475 2448 11
  284.0529 11044 51
  285.0548 1736 8
  335.0615 1428 6
  355.066 1496 6
  375.0748 5168 23
  376.0792 1296 6
  377.0696 2460 11
  395.0811 11600 53
  396.085 3796 17
//