ACCESSION: MSBNK-Athens_Univ-AU115401
RECORD_TITLE: Niflumic acid; LC-ESI-QTOF; MS2; CE: Ramp 21.0-31.5 eV; R=35000; [M+H]+
DATE: 2015.06.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1154

CH$NAME: Niflumic acid
CH$NAME: 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₉F₃N₂O₂
CH$EXACT_MASS: 282.0616
CH$SMILES: c1cc(cc(c1)Nc2c(cccn2)C(=O)O)C(F)(F)F
CH$IUPAC: InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
CH$LINK: CAS 4394-00-7
CH$LINK: KEGG C13698
CH$LINK: PUBCHEM CID:4488
CH$LINK: INCHIKEY JZFPYUNJRRFVQU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4333
CH$LINK: COMPTOX DTXSID1023368

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.0-31.5 eV
AC$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 9.8 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$FOCUSED_ION: BASE_PEAK 283.073
MS$FOCUSED_ION: PRECURSOR_M/Z 283.0689
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 1.8.1

PK$SPLASH: splash10-014i-0090000000-1d2a69ae63d48722b5c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0555 C3H8O+ 1 60.057 -24.58
  145.0271 C7H4F3+ 4 145.026 8.06
  168.0716 C5H10F2N2O2+ 4 168.0705 6.63
  196.0643 C9H9FN2O2+ 5 196.0643 0.01
  197.067 C7H10F3NO2+ 6 197.0658 6.22
  217.0611 C9H8F3N2O+ 4 217.0583 12.61
  237.0547 C12H9F2NO2+ 4 237.0596 -20.53
  237.0672 C12H8F3N2+ 3 237.0634 15.82
  245.056 C10H8F3N2O2+ 3 245.0532 11.39
  246.0576 C13H8F2N2O+ 2 246.0599 -9.39
  263.0654 C13H9F2N2O2+ 1 263.0627 10.53
  265.0649 C13H8F3N2O+ 1 265.0583 24.73
  266.0673 C13H9F3N2O+ 1 266.0661 4.4
  267.0715 C13H10F3N2O+ 1 267.074 -9.41
  283.0764 C13H10F3N2O2+ 1 283.0689 26.46
  284.0773 C11H10F2N4O3+ 1 284.0715 20.21
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  60.0555 908 5
  145.0271 1212 7
  168.0716 1304 8
  196.0643 2272 14
  197.067 912 5
  217.0611 1892 11
  237.0547 984 6
  237.0672 1384 8
  245.056 14884 93
  246.0576 2672 16
  263.0654 3792 23
  265.0649 158356 999
  266.0673 26080 164
  267.0715 1944 12
  283.0764 58892 371
  284.0773 11032 69
//