ACCESSION: MSBNK-BAFG-CSL2311109678
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Flunixin
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₄H₁₁F₃N₂O₂
CH$EXACT_MASS: 296.0773
CH$SMILES: CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F
CH$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: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.023 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 297.0845
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a5l-1920000000-7273ff3388a0980a5ad9
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  51.0347 4.5 23
  57.0231 8.1 42
  59.0375 3.8 19
  74.0208 3.3 17
  75.0283 6 31
  77.0437 6.8 35
  78.0399 18.6 97
  79.0479 4.4 23
  83.0344 86.7 454
  87.028 3.3 17
  88.029 2.8 14
  89.0431 21 110
  90.0496 3 15
  92.0413 2.6 13
  93.0176 8.5 44
  93.0497 2.5 13
  95.0336 4.2 22
  98.0182 27.7 145
  99.0261 88.5 463
  101.0404 2.7 14
  102.0445 2.1 11
  106.0672 6.5 34
  107.0318 6.5 34
  108.0382 3.3 17
  109.047 190.7 999
  113.0401 19.3 101
  114.0356 8 41
  115.0526 4.9 25
  116.0509 2 10
  117.0595 2.1 11
  119.0315 35.7 187
  124.0208 2.2 11
  125.0207 3.7 19
  125.0392 2.6 13
  126.0478 4.7 24
  127.0558 41.4 216
  128.0513 12.7 66
  129.054 2.8 14
  131.0313 6 31
  132.0381 15.7 82
  133.0293 2.4 12
  133.0461 5 26
  134.0413 4 20
  135.0489 3.9 20
  137.0391 8.4 44
  138.0322 15.2 79
  139.0412 16.6 86
  140.0509 133.8 700
  141.0513 6.1 31
  142.0531 3.7 19
  143.0275 2.4 12
  144.0274 4.2 22
  145.0272 15.2 79
  146.04 2 10
  147.0357 10.9 57
  148.0203 2.4 12
  150.0344 2.8 14
  151.0372 5.3 27
  152.0511 7 36
  153.0585 13.9 72
  154.0663 41.6 217
  155.061 8.9 46
  156.0367 5.4 28
  157.0461 32.2 168
  158.0409 46.2 242
  159.0482 17.3 90
  160.0419 4.4 23
  161.0217 2.8 14
  162.0304 10.5 55
  163.0387 14.7 77
  164.0505 38.5 201
  165.0438 17.3 90
  166.0537 28.3 148
  167.029 3.3 17
  167.0611 29.9 156
  168.0254 5.4 28
  168.069 3.6 18
  169.0306 6.2 32
  170.0187 3.4 17
  170.0375 7.8 40
  171.05 2.2 11
  172.0392 2.2 11
  174.05 5.4 28
  175.0348 4.8 25
  176.0325 6.1 31
  177.0467 3.5 18
  179.0615 31.6 165
  180.0694 32 167
  181.027 2.7 14
  181.0772 94 492
  182.0369 38.4 201
  183.0483 16.3 85
  184.0559 31.5 165
  185.0488 14.6 76
  186.0597 62.1 325
  187.0374 6 31
  188.0321 12.9 67
  189.0391 33.7 176
  190.048 20.7 108
  191.058 10.8 56
  192.0689 4.6 24
  193.0326 2.7 14
  194.0423 4.5 23
  195.0398 7.7 40
  196.0411 6.9 36
  197.0515 17.6 92
  199.0699 3.3 17
  202.0466 6.9 36
  203.0528 4.1 21
  208.0372 17.8 93
  208.0642 3.1 16
  209.0596 37.4 195
  210.0589 30.5 159
  211.0661 6.6 34
  213.0414 4.9 25
  214.0469 4 20
  215.0421 24.4 127
  216.0494 9.5 49
  217.0577 57.3 300
  222.0509 3.1 16
  228.0482 4.7 24
  229.0579 6.6 34
  230.0665 2.8 14
  235.049 48.6 254
  236.0553 44.5 233
  237.0431 3.8 19
  239.0621 2.1 11
  248.0595 2.1 11
  249.0649 10.6 55
  263.0448 6.4 33
  264.0508 5.8 30
//