MassBank Record: AU115401

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Niflumic acid; LC-ESI-QTOF; MS2; CE: Ramp 21.0-31.5 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: 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$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$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 //