ACCESSION: MSBNK-Eawag-EQ368503
RECORD_TITLE: Flunixine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3685

CH$NAME: Flunixine
CH$NAME: Banamine
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: 296.07726
CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F
CH$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: CHEBI 76138
CH$LINK: PUBCHEM CID:38081
CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34911
CH$LINK: COMPTOX DTXSID4048565

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 297.0837
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0845
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-004i-0090000000-6f29eea19f1a0079312e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  159.0415 C8H6F3+ 1 159.0416 -0.89
  210.0786 C13H10N2O+ 1 210.0788 -0.69
  211.0667 C13H8FN2+ 1 211.0666 0.37
  239.0615 C14H8FN2O+ 2 239.0615 -0.16
  251.0796 C13H10F3N2+ 1 251.0791 2.27
  257.0721 C14H10FN2O2+ 1 257.0721 0.11
  259.0678 C11H10F3N2O2+ 2 259.0689 -4.24
  262.0549 C13H8F2N2O2+ 1 262.0548 0.09
  264.0505 C13H7F3N2O+ 1 264.0505 -0.11
  277.0783 C14H11F2N2O2+ 1 277.0783 -0.15
  278.0668 C14H9F3N2O+ 1 278.0661 2.45
  279.0738 C14H10F3N2O+ 1 279.074 -0.77
  280.0759 C12H10F2N4O2+ 1 280.0766 -2.62
  297.0844 C14H12F3N2O2+ 1 297.0845 -0.5
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  159.0415 2163566.5 1
  210.0786 15281866 9
  211.0667 9152972 5
  239.0615 34233900 21
  251.0796 2191625 1
  257.0721 30727478 19
  259.0678 62201900 39
  262.0549 2275752.8 1
  264.0505 86437072 54
  277.0783 23214194 14
  278.0668 2161629 1
  279.0738 1572941184 999
  280.0759 1717087.5 1
  297.0844 215235120 136
//