ACCESSION: MSBNK-BAFG-CSL2311109690
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-03di-0290000000-1a4095c252cd56b54a58
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  78.0386 17.4 15
  109.0469 194.4 170
  119.0308 34.1 29
  139.0371 24.6 21
  140.051 19.2 16
  147.0369 12.9 11
  159.0426 106.3 93
  164.0488 11.5 10
  167.0613 22.5 19
  180.0694 13 11
  181.0765 118.3 103
  182.0839 46.5 40
  184.0563 134.9 118
  186.0599 30.1 26
  191.061 44.4 38
  192.0695 22 19
  195.0545 18.4 16
  209.0701 98.9 86
  210.0767 204.8 179
  211.0664 118.6 103
  212.0489 16.9 14
  214.0485 13.5 11
  216.0503 35.5 31
  217.0578 25.3 22
  219.0555 21.5 18
  230.0648 15.9 13
  231.0728 59.1 51
  234.0519 25.9 22
  235.0484 27.1 23
  236.0556 375.7 329
  237.041 33 28
  239.0613 142.6 124
  241.0564 50.8 44
  244.0443 13 11
  249.0634 28.4 24
  250.0715 12.4 10
  251.079 13.5 11
  257.0508 12.6 11
  258.0603 23.7 20
  259.0678 246.7 216
  261.0614 12.6 11
  263.0425 36.9 32
  264.0494 1139.8 999
  277.0593 38 33
  278.0656 16.5 14
  279.0736 515.4 451
//