ACCESSION: MSBNK-Athens_Univ-AU114804
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; CE: 40 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 1148
CH$NAME: Flunixin
CH$NAME: 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H11F3N2O2
CH$EXACT_MASS: 296.0772623
CH$SMILES: Cc1c(cccc1Nc2c(cccn2)C(=O)O)C(F)(F)F
CH$IUPAC: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
CH$LINK: CAS
38677-85-9
CH$LINK: PUBCHEM
CID:38081
CH$LINK: INCHIKEY
NOOCSNJCXJYGPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
34911
CH$LINK: COMPTOX
DTXSID4048565
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 297.0743
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0845
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$SPLASH: splash10-03fr-0090000000-17b52355cf235bfb3cc6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
139.0293 C9H3N2+ 4 139.0291 1.61
181.0687 C10H9F2N+ 4 181.0698 -5.62
182.0762 C10H10F2N+ 4 182.0776 -7.66
184.0486 C10H7F3+ 6 184.0494 -4.29
191.0537 C11H7F2N+ 5 191.0541 -2.01
192.0612 C11H8F2N+ 5 192.0619 -4.06
209.063 C14H8FN+ 6 209.0635 -2.47
210.0497 C11H8F2O2+ 5 210.0487 5
210.0709 C14H9FN+ 6 210.0714 -2.08
211.0587 C11H8F3N+ 5 211.0603 -7.55
212.0626 C10[13]CH8F3N+ 1 212.0642 -7.65
219.0477 C12H7F2NO+ 5 219.049 -6.02
231.0642 C11H10F3O2+ 5 231.0627 6.44
234.0444 C14H6N2O2+ 5 234.0424 8.72
236.047 C13H7F3O+ 5 236.0444 11.41
237.0529 C11[13]CH8F2NO2+ 1 237.0557 -11.58
239.0531 C12H8F3NO+ 2 239.0552 -9.15
240.0565 C11[13]CH8F3NO+ 1 240.0592 -10.89
241.0488 C12H8F3O2+ 5 241.0471 7.2
249.054 C14H8F3O+ 4 249.0522 7.19
251.0706 C14H10F3O+ 4 251.0678 10.9
257.063 C12H10F3NO2+ 3 257.0658 -10.91
259.0626 C14H9F2N2O+ 2 259.0677 -19.69
260.0668 C13[13]CH9F2N2O+ 1 260.0716 -18.46
261.0551 C14H9F2NO2+ 3 261.0596 -17.28
264.0413 C14H7F3O2+ 2 264.0393 7.72
265.0443 C13[13]CH7F3O2+ 1 265.0432 4.09
278.0618 C14H9F3N2O+ 1 278.0661 -15.46
279.0687 C14H10F3N2O+ 1 279.074 -18.99
280.0728 C13[13]CH10F3N2O+ 1 280.0779 -18.21
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
139.0293 1148 5
181.0687 4872 21
182.0762 4444 19
184.0486 6092 26
191.0537 1644 7
192.0612 1340 5
209.063 4264 18
210.0497 1880 8
210.0709 27324 120
211.0587 9744 43
212.0626 1284 5
219.0477 1512 6
231.0642 4044 17
234.0444 1816 8
236.047 11728 51
237.0529 1600 7
239.0531 20556 90
240.0565 2148 9
241.0488 2892 12
249.054 1384 6
251.0706 2140 9
257.063 1428 6
259.0626 43324 191
260.0668 4572 20
261.0551 1528 6
264.0413 211348 933
265.0443 20156 89
278.0618 1996 8
279.0687 226128 999
280.0728 25696 113
//
