ACCESSION: MSBNK-Athens_Univ-AU115705
RECORD_TITLE: 5-Hydroxyflunixin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1157

CH$NAME: 5-Hydroxyflunixin
CH$NAME: 5-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₁F₃N₂O₃
CH$EXACT_MASS: 312.0721769
CH$SMILES: Cc1c(cccc1Nc2c(cc(cn2)O)C(=O)O)C(F)(F)F
CH$IUPAC: InChI=1S/C14H11F3N2O3/c1-7-10(14(15,16)17)3-2-4-11(7)19-12-9(13(21)22)5-8(20)6-18-12/h2-6,20H,1H3,(H,18,19)(H,21,22)
CH$LINK: CAS 75369-61-8
CH$LINK: PUBCHEM CID:12978215
CH$LINK: INCHIKEY JSXNJGKWSWRIGA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 22547057
CH$LINK: COMPTOX DTXSID60514274

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 313.0691
MS$FOCUSED_ION: PRECURSOR_M/Z 313.0795
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-001i-0090000000-35df5ed9822897863f2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  198.0725 C10H10F2NO+ 8 198.0725 0.22
  225.0589 C14H8FNO+ 8 225.0584 2.1
  226.0664 C14H9FNO+ 8 226.0663 0.62
  252.0428 C13H7F3O2+ 5 252.0393 13.87
  275.0574 C14H9F2N2O2+ 3 275.0627 -19.27
  280.0367 C14H7F3O3+ 2 280.0342 8.85
  281.0398 C14H8F3O3+ 2 281.042 -7.93
  295.0641 C14H10F3N2O2+ 1 295.0689 -16.27
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  198.0725 332 110
  225.0589 340 113
  226.0664 528 175
  252.0428 868 289
  275.0574 440 146
  280.0367 3000 999
  281.0398 496 165
  295.0641 740 246
//