ACCESSION: MSBNK-Athens_Univ-AU115702
RECORD_TITLE: 5-Hydroxyflunixin; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 313.0688
MS$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$SPLASH: splash10-03di-0029000000-1e5d5605e4912fe4065f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  295.0637 C14H10F3N2O2+ 1 295.0689 -17.62
  296.0648 C13H9F3N3O2+ 6 296.0641 2.31
  313.0739 C14H12F3N2O3+ 1 313.0795 -17.89
  314.0779 C13[13]CH12F3N2O3+ 1 314.0834 -17.51
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  295.0637 2044 273
  296.0648 344 46
  313.0739 7468 999
  314.0779 1404 187
//