ACCESSION: MSBNK-Athens_Univ-AU114805
RECORD_TITLE: Flunixin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.2 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$FOCUSED_ION: BASE_PEAK 297.0744
MS$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$SPLASH: splash10-03di-0290000000-af8ac4c2148d16e2d6f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0404 C2H6FN2O2+ 3 109.0408 -3.08
119.0238 C6H3N2O+ 2 119.024 -1.31
139.0293 C9H3N2+ 4 139.0291 1.38
140.0433 C8H6F2+ 4 140.0432 0.75
147.0292 C6H4F3N+ 4 147.029 1.39
154.0593 C9H8F2+ 5 154.0589 3.1
157.0381 C9H5N2O+ 5 157.0396 -9.49
159.0352 C9H4FN2+ 5 159.0353 -0.76
160.0387 C8[13]CH4FN2+ 1 160.0392 -3.23
164.0429 C10H6F2+ 6 164.0432 -1.69
167.0534 C9H7F2N+ 4 167.0541 -4.07
180.0616 C10H8F2N+ 5 180.0619 -2.02
181.0688 C10H9F2N+ 5 181.0698 -5.27
182.0755 C10H11FO2+ 4 182.0738 9.68
184.0488 C10H7F3+ 6 184.0494 -3.61
185.0524 C9[13]CH7F3+ 1 185.0533 -5.31
186.0518 C9H7F3N+ 5 186.0525 -4.03
189.0315 C14H5O+ 5 189.0335 -10.38
191.0528 C11H7F2N+ 5 191.0541 -7.07
192.0608 C11H8F2N+ 5 192.0619 -6.01
195.0491 C10H7F2NO+ 7 195.049 0.59
209.0377 C14H6FO+ 5 209.0397 -9.7
209.0634 C14H8FN+ 6 209.0635 -0.48
210.0506 C11H8F2O2+ 6 210.0487 9.04
210.0709 C14H9FN+ 6 210.0714 -2.02
211.0587 C11H8F3N+ 5 211.0603 -7.55
212.0634 C10[13]CH8F3N+ 1 212.0642 -3.95
214.0419 C13H7FO2+ 5 214.0425 -2.84
216.0417 C10H7F3O2+ 4 216.0393 11.35
217.0496 C10H8F3O2+ 4 217.0471 11.67
219.0474 C12H7F2NO+ 4 219.049 -7.59
229.048 C11H8F3O2+ 4 229.0471 3.86
230.0564 C11H9F3O2+ 5 230.0549 6.6
231.0648 C11H10F3O2+ 6 231.0627 8.76
234.045 C14H6N2O2+ 5 234.0424 11.23
235.0394 C13H6F3O+ 5 235.0365 12.24
236.0472 C13H7F3O+ 5 236.0444 11.96
237.0514 C12[13]CH7F3O+ 1 237.0483 13.3
239.0529 C12H8F3NO+ 2 239.0552 -9.97
240.0558 C11[13]CH8F3NO+ 1 240.0592 -13.82
241.0485 C12H8F3O2+ 4 241.0471 5.92
249.0553 C14H8F3O+ 4 249.0522 12.47
250.0617 C14H9F3O+ 4 250.06 6.94
251.0697 C14H10F3O+ 4 251.0678 7.48
257.0478 C14H7F2N2O+ 2 257.0521 -16.73
258.0554 C14H8F2N2O+ 1 258.0599 -17.44
259.0627 C14H9F2N2O+ 2 259.0677 -19.3
260.0671 C13[13]CH9F2N2O+ 1 260.0716 -17.3
263.0342 C14H6F3O2+ 2 263.0314 10.64
264.0415 C14H7F3O2+ 2 264.0393 8.34
265.0443 C13[13]CH7F3O2+ 1 265.0432 4.13
277.0543 C14H8F3N2O+ 1 277.0583 -14.44
278.0622 C14H9F3N2O+ 1 278.0661 -14.03
279.0689 C14H10F3N2O+ 1 279.074 -18.28
280.0729 C13[13]CH10F3N2O+ 1 280.0779 -17.85
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
109.0404 1428 7
119.0238 1836 9
139.0293 2740 14
140.0433 2628 13
147.0292 2380 12
154.0593 1668 8
157.0381 988 5
159.0352 16344 86
160.0387 1100 5
164.0429 1376 7
167.0534 1564 8
180.0616 1400 7
181.0688 24296 128
182.0755 7356 38
184.0488 14328 75
185.0524 2016 10
186.0518 3944 20
189.0315 1124 5
191.0528 3624 19
192.0608 2928 15
195.0491 1528 8
209.0377 1380 7
209.0634 12348 65
210.0506 5416 28
210.0709 18124 95
211.0587 13180 69
212.0634 1624 8
214.0419 1264 6
216.0417 3032 16
217.0496 2368 12
219.0474 1544 8
229.048 1016 5
230.0564 1424 7
231.0648 5060 26
234.045 2260 11
235.0394 3040 16
236.0472 65872 348
237.0514 4644 24
239.0529 10772 57
240.0558 1248 6
241.0485 4400 23
249.0553 3608 19
250.0617 1524 8
251.0697 1312 6
257.0478 1324 7
258.0554 1788 9
259.0627 13768 72
260.0671 1948 10
263.0342 2992 15
264.0415 188656 999
265.0443 15800 83
277.0543 2548 13
278.0622 1436 7
279.0689 22076 116
280.0729 2536 13
//
