ACCESSION: MSBNK-Eawag-EQ369104
RECORD_TITLE: Niflumic acid; LC-ESI-QFT; MS2; CE: 60; 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 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 12.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 283.0682
MS$FOCUSED_ION: PRECURSOR_M/Z 283.0689
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$SPLASH: splash10-014i-0190000000-7e1966497ac2f37804a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0338 C5H4N+ 1 78.0338 -0.71
  96.0444 C5H6NO+ 1 96.0444 -0.21
  121.0396 C6H5N2O+ 1 121.0396 0.01
  145.026 C7H4F3+ 1 145.026 -0.01
  168.0682 C11H8N2+ 1 168.0682 0.18
  173.0322 C7H4F3N2+ 1 173.0321 0.35
  179.0604 C12H7N2+ 1 179.0604 -0.08
  183.041 C10H6F3+ 1 183.0416 -3.12
  190.0463 C11H6F2N+ 1 190.0463 -0.01
  195.0551 C12H7N2O+ 1 195.0553 -0.87
  196.0632 C12H8N2O+ 1 196.0631 0.34
  197.051 C12H6FN2+ 1 197.051 0.04
  198.0162 C9H3F3NO+ 1 198.0161 0.38
  210.053 C11H7F3N+ 1 210.0525 2.24
  215.0616 C12H8FN2O+ 2 215.0615 0.57
  217.0573 C12H7F2N2+ 2 217.0572 0.46
  218.0414 C12H6F2NO+ 2 218.0412 0.93
  225.046 C13H6FN2O+ 2 225.0459 0.77
  236.0555 C12H7F3N2+ 1 236.0556 -0.44
  237.0635 C12H8F3N2+ 1 237.0634 0.26
  238.0475 C12H7F3NO+ 1 238.0474 0.4
  245.0522 C13H7F2N2O+ 2 245.0521 0.34
  263.0628 C13H9F2N2O2+ 1 263.0627 0.49
  264.0505 C13H7F3N2O+ 1 264.0505 0.12
  265.0583 C13H8F3N2O+ 1 265.0583 -0.17
  266.0614 C11H8F2N4O2+ 3 266.061 1.57
  283.0689 C13H10F3N2O2+ 1 283.0689 0.11
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  78.0338 13229085 10
  96.0444 22513886 18
  121.0396 3349462 2
  145.026 47729004 39
  168.0682 38935828 31
  173.0322 3602905 2
  179.0604 2477320.8 2
  183.041 1610466.9 1
  190.0463 4246860.5 3
  195.0551 2198434.8 1
  196.0632 80822992 66
  197.051 19503390 15
  198.0162 1786248.2 1
  210.053 2074151.2 1
  215.0616 4151242 3
  217.0573 83280504 68
  218.0414 14045783 11
  225.046 2649712.5 2
  236.0555 2220321.8 1
  237.0635 26809736 21
  238.0475 15884651 12
  245.0522 391187648 319
  263.0628 13140000 10
  264.0505 9338978 7
  265.0583 1221424768 999
  266.0614 2749368.2 2
  283.0689 4993325 4
//