ACCESSION: MSBNK-Athens_Univ-AU114803
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; CE: 30 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 1148

CH$NAME: Flunixin
CH$NAME: 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₁F₃N₂O₂
CH$EXACT_MASS: 296.0772623
CH$SMILES: Cc1c(cccc1Nc2c(cccn2)C(=O)O)C(F)(F)F
CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
CH$LINK: CAS 38677-85-9
CH$LINK: PUBCHEM CID:38081
CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34911
CH$LINK: COMPTOX DTXSID4048565

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 9.2 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$FOCUSED_ION: BASE_PEAK 297.0744
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0845
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$SPLASH: splash10-004i-0090000000-7c0fde19ae2a2a9c41e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  211.0593 C11H8F3N+ 5 211.0603 -4.96
  257.0632 C12H10F3NO2+ 3 257.0658 -10.25
  264.0414 C14H7F3O2+ 2 264.0393 8.19
  265.0454 C13[13]CH7F3O2+ 1 265.0432 8.31
  277.0731 C14H11F2N2O2+ 2 277.0783 -18.77
  279.0687 C14H10F3N2O+ 1 279.074 -18.99
  280.0728 C13[13]CH10F3N2O+ 1 280.0779 -18.21
  281.0761 C12[13]C2H10F3N2O+ 1 281.0812 -18.14
  297.0787 C14H12F3N2O2+ 1 297.0845 -19.52
  298.0832 C13[13]CH12F3N2O2+ 1 298.0884 -17.44
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  211.0593 3036 5
  257.0632 3800 6
  264.0414 47316 84
  265.0454 4364 7
  277.0731 3832 6
  279.0687 558464 999
  280.0728 73096 130
  281.0761 3284 5
  297.0787 45892 82
  298.0832 5648 10
//