MassBank Record: AU115405

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Niflumic acid; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU115405
RECORD_TITLE: Niflumic acid; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
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$EXACT_MASS: 282.0616122 CH$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 50 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$CHROMATOGRAPHY: RETENTION_TIME 9.4 min AC$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 283.0591 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$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-014j-0960000000-b837ec0e3f19a1b86316 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.0145 C5H2FN2O+ 3 125.0146 -0.14 140.0437 C8H6F2+ 3 140.0432 3.27 141.0506 C8H7F2+ 4 141.051 -2.73 145.0198 C8H2FN2+ 4 145.0197 0.68 146.0233 C7[13]CH2FN2+ 1 146.0236 -1.66 167.0519 C9H8FO2+ 4 167.0503 9.66 168.0613 C9H8F2N+ 4 168.0619 -3.99 169.0643 C8[13]CH8F2N+ 1 169.0658 -9.32 170.0327 C9H5F3+ 5 170.0338 -6.16 183.0343 C11H4FN2+ 6 183.0353 -5.5 188.0425 C12H6F2+ 5 188.0432 -3.87 190.039 C11H7FO2+ 4 190.0425 -18.31 191.0391 C10H6FNO2+ 5 191.0377 7.04 195.0475 C13H6FN+ 5 195.0479 -2.04 196.0564 C10H8F2NO+ 6 196.0568 -2.22 197.0443 C10H6F3N+ 6 197.0447 -1.98 198.0119 C12H3FO2+ 3 198.0112 3.69 198.0478 C13H7FO+ 6 198.0475 1.38 215.0537 C13H7F2N+ 4 215.0541 -1.86 216.0419 C10H7F3O2+ 5 216.0393 12.36 217.049 C10H8F3O2+ 5 217.0471 8.86 218.0525 C9[13]CH8F3O2+ 1 218.051 6.93 219.0382 C8H6F3N2O2+ 3 219.0376 2.96 225.0384 C11H6F3NO+ 3 225.0396 -5.26 236.0479 C13H7F3O+ 4 236.0444 14.93 237.0543 C13H8F3O+ 4 237.0522 8.96 238.0387 C11H5F3N2O+ 2 238.0348 16.02 238.0582 C13H9F3O+ 3 238.06 -7.48 245.0473 C13H7F2N2O+ 1 245.0521 -319.59 246.052 C12[13]CH7F2N2O+ 1 246.056 -16.26 263.059 C13H9F2N2O2+ 1 263.0627 -14.07 264.047 C13H7F3N2O+ 1 264.0505 -13.26 265.0537 C13H8F3N2O+ 1 265.0583 -17.36 266.0576 C12[13]CH8F3N2O+ 1 266.0622 -17.29 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 125.0145 1592 68 140.0437 832 35 141.0506 1384 59 145.0198 23168 999 146.0233 1288 55 167.0519 1500 64 168.0613 16560 714 169.0643 1816 78 170.0327 756 32 183.0343 628 27 188.0425 392 16 190.039 2588 111 191.0391 456 19 195.0475 720 31 196.0564 5036 217 197.0443 3764 162 198.0119 380 16 198.0478 960 41 215.0537 432 18 216.0419 556 23 217.049 17188 741 218.0525 1808 77 219.0382 524 22 225.0384 444 19 236.0479 1136 48 237.0543 2088 90 238.0387 872 37 238.0582 384 16 245.0473 10268 442 246.052 1620 69 263.059 336 14 264.047 924 39 265.0537 8728 376 266.0576 1112 47 //