ACCESSION: MSBNK-Eawag-EQ369152
RECORD_TITLE: Niflumic acid; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.26
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 3691

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$EXACT_MASS: 282.06161
CH$SMILES: C1=CC(=CC(=C1)NC2=C(C=CC=N2)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$LINK: CHEBI 34888
CH$LINK: KEGG C13698
CH$LINK: PUBCHEM CID:4488
CH$LINK: INCHIKEY JZFPYUNJRRFVQU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4333
CH$LINK: COMPTOX DTXSID1023368

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 12.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 281.0538
MS$FOCUSED_ION: PRECURSOR_M/Z 281.0543
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$SPLASH: splash10-000i-0090000000-7f1bc979a7f8c7077a95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  177.0458 C12H5N2- 1 177.0458 0.05
  197.0521 C12H6FN2- 1 197.052 0.25
  210.054 C11H7F3N- 1 210.0536 1.77
  217.0582 C12H7F2N2- 1 217.0583 -0.13
  235.0488 C12H6F3N2- 1 235.0489 -0.2
  237.0644 C12H8F3N2- 1 237.0645 -0.45
  249.0485 C12H7F2N2O2- 1 249.0481 1.5
  261.0478 C13H7F2N2O2- 1 261.0481 -1.1
  281.0542 C13H8F3N2O2- 1 281.0543 -0.38
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  177.0458 653230.9 1
  197.0521 1918153.6 5
  210.054 631618.2 1
  217.0582 27496468 83
  235.0488 7445293.5 22
  237.0644 329094720 999
  249.0485 514328.5 1
  261.0478 502359.1 1
  281.0542 37050780 112
//