ACCESSION: MSBNK-BAFG-CSL2311109691
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0a5i-1940000000-70ce4a8dbe9e25410901
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  51.0324 3.5 11
  57.0226 3.5 11
  78.0391 22.9 73
  79.0461 4.6 14
  83.0342 56.5 180
  89.0424 12.6 40
  90.0498 3.8 12
  93.0168 5.3 16
  93.048 3.3 10
  98.0179 13.1 41
  99.0261 67.5 215
  106.0671 10.2 32
  109.0468 312.4 999
  113.0208 3.7 11
  113.0405 7 22
  114.034 3.2 10
  115.0548 3.9 12
  119.0306 64.2 205
  127.0558 21.6 69
  128.0506 7.4 23
  132.0379 6.5 20
  133.029 3.8 12
  133.0451 4.7 15
  134.0422 4.2 13
  137.0385 3.7 11
  138.0291 7.7 24
  139.0376 19.3 61
  140.0505 129.5 414
  141.0537 4.2 13
  142.0535 6 19
  145.027 13.9 44
  147.0362 17.3 55
  151.0367 3.8 12
  152.0488 4.8 15
  153.0574 9.5 30
  154.0661 38.9 124
  155.0645 8.9 28
  157.0453 31.4 100
  158.04 35.5 113
  159.045 26.3 84
  160.0408 3.2 10
  162.0278 5.4 17
  163.0377 8.4 26
  164.0499 46 147
  165.0443 21.2 67
  166.0539 21.7 69
  167.0618 54.4 173
  169.0326 5.2 16
  170.0318 7.2 23
  171.0487 4.3 13
  174.052 3.3 10
  176.0307 6.5 20
  177.05 4.9 15
  179.061 24.5 78
  180.0686 35.7 114
  181.0762 175.1 559
  182.0346 34 108
  182.0828 8.4 26
  183.0466 19.2 61
  184.0564 75.6 241
  185.0469 17.4 55
  186.0586 108.8 347
  187.0376 11.8 37
  188.0293 8.5 27
  189.0394 43.8 140
  190.0464 20.5 65
  191.0605 23 73
  192.0678 12.8 40
  194.0408 9.5 30
  195.0537 13.3 42
  196.0413 8.8 28
  197.0494 23.6 75
  199.0648 3.3 10
  202.0462 8.2 26
  203.0551 9 28
  204.0575 4.9 15
  208.0377 18.1 57
  208.0637 4.5 14
  209.0653 86.6 276
  210.058 71.4 228
  211.0666 23.8 76
  213.0388 5.9 18
  214.0497 13.4 42
  215.0414 37.4 119
  216.0497 29.2 93
  217.0571 83.3 266
  221.0507 3.4 10
  222.0498 5.2 16
  228.0465 5.2 16
  229.0569 11.9 38
  230.0639 9.9 31
  231.0743 6.3 20
  234.051 3.3 10
  235.0479 82 262
  236.055 197.4 631
  237.0403 20 63
  238.055 4.2 13
  239.0613 9.9 31
  241.0572 9.2 29
  245.0525 3.2 10
  249.0631 23.7 75
  257.0503 5.6 17
  258.057 4.2 13
  259.0679 4.4 14
  263.0428 21.4 68
  264.0507 80.5 257
  277.0608 4.2 13
//