ACCESSION: MSBNK-BAFG-CSL2311109683
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-08g0-0690000000-9236f67b0a623f48f016
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  78.0391 20.8 53
  83.0343 21.7 55
  89.0427 4.9 12
  93.0477 4.3 11
  98.0185 4.5 11
  99.0258 31.7 81
  106.0676 7 17
  109.0471 255.7 654
  119.0311 56.8 145
  127.0556 6.6 16
  139.0368 24.1 61
  140.0507 58.2 149
  142.0525 4.8 12
  145.0269 5.4 13
  147.0364 18.5 47
  154.0664 22.1 56
  155.0673 8.7 22
  157.0458 12.4 31
  158.0389 13.6 34
  159.0435 59.3 151
  164.0512 26 66
  165.0466 11.5 29
  166.056 9.9 25
  167.062 43.4 111
  174.0513 4.6 11
  176.0322 4.5 11
  177.0521 4.1 10
  179.0602 8.5 21
  180.069 22.1 56
  181.0768 158.5 406
  182.0354 5.5 14
  182.0847 29.2 74
  183.0479 10.7 27
  184.0563 103.8 265
  185.0479 15.5 39
  186.0591 72.5 185
  187.0364 9.6 24
  189.0389 24.9 63
  190.0468 10.8 27
  191.0609 33.8 86
  192.0683 22 56
  194.0401 8.6 22
  195.0561 18.6 47
  196.0421 8.1 20
  197.0523 13 33
  202.0479 5.2 13
  203.0535 9 23
  204.0631 8.1 20
  208.0376 8.6 22
  208.061 5.7 14
  209.0695 105.6 270
  210.0649 91.3 233
  211.0671 66.5 170
  212.0482 9.5 24
  213.0412 4 10
  214.0508 12.9 33
  215.0423 25 64
  216.0507 39.3 100
  217.0577 61.4 157
  219.0543 8 20
  221.0503 8.3 21
  222.0516 4.5 11
  229.0575 16.1 41
  230.0661 11.9 30
  231.073 27.2 69
  232.0587 4.6 11
  234.0522 11.4 29
  235.0481 59.3 151
  236.0557 345.4 884
  237.0416 32.5 83
  238.0511 8.3 21
  239.062 37.9 97
  241.0574 25.8 66
  244.0463 5 12
  245.0527 4.1 10
  248.0584 5 12
  249.0639 32.1 82
  250.0706 6.6 16
  257.0544 12.3 31
  258.06 14.3 36
  259.0683 40.9 104
  263.043 48.2 123
  264.0509 390 999
  277.0596 16.1 41
  278.0674 4.9 12
  279.075 31.6 80
//