ACCESSION: MSBNK-Eawag-EQ369153
RECORD_TITLE: Niflumic acid; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 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$SPLASH: splash10-000i-0090000000-dd0310ff257f2921383c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9888 CFO2- 1 62.9888 0.46
  68.9958 CF3- 1 68.9958 -0.12
  160.038 C7H5F3N- 1 160.038 0.39
  167.0615 C11H7N2- 1 167.0615 0.41
  177.0458 C12H5N2- 1 177.0458 -0.18
  180.0329 C11H4N2O- 1 180.0329 0.21
  182.0483 C11H6N2O- 1 182.0486 -1.66
  190.0472 C11H6F2N- 1 190.0474 -0.68
  197.052 C12H6FN2- 1 197.052 -0.2
  200.0389 C11H5FN2O- 1 200.0391 -1.1
  201.0467 C11H6FN2O- 1 201.047 -1.42
  208.028 C12H4N2O2- 1 208.0278 0.93
  209.0352 C12H5N2O2- 1 209.0357 -1.97
  210.0537 C11H7F3N- 1 210.0536 0.3
  216.0504 C12H6F2N2- 1 216.0505 -0.43
  217.0583 C12H7F2N2- 1 217.0583 0.01
  228.0341 C12H5FN2O2- 1 228.0341 -0.02
  235.0489 C12H6F3N2- 1 235.0489 0.27
  237.0644 C12H8F3N2- 1 237.0645 -0.24
  249.0481 C12H7F2N2O2- 1 249.0481 -0.03
  261.0481 C13H7F2N2O2- 1 261.0481 -0.07
  281.0538 C13H8F3N2O2- 1 281.0543 -1.8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  62.9888 369194.6 1
  68.9958 1217243.4 4
  160.038 276535.3 1
  167.0615 668298.8 2
  177.0458 16427234 64
  180.0329 431295.7 1
  182.0483 942886.1 3
  190.0472 747537.2 2
  197.052 16433704 64
  200.0389 1439973.5 5
  201.0467 395760.2 1
  208.028 604487.5 2
  209.0352 361018.7 1
  210.0537 6844058 26
  216.0504 7004086 27
  217.0583 30719992 119
  228.0341 2428043.5 9
  235.0489 26907854 104
  237.0644 256360192 999
  249.0481 581191.8 2
  261.0481 418459.9 1
  281.0538 625870.9 2
//