ACCESSION: MSBNK-BAFG-CSL2311109682
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-03fr-0190000000-fad83b585386d929b5e8
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  78.0387 7.6 15
  99.0261 5.1 10
  109.0464 63.9 133
  119.0301 14.9 31
  139.0367 11.4 23
  140.0493 10.9 22
  147.0359 6.3 13
  159.0424 47.3 98
  164.0489 6.1 12
  167.0616 10.4 21
  180.0683 6.7 13
  181.076 46.3 96
  182.0845 22.1 46
  184.0559 52.1 108
  186.0585 14.7 30
  191.0606 20.5 42
  192.0688 13.3 27
  195.0539 8 16
  204.0598 4.9 10
  209.0704 37.9 79
  210.0769 105.2 219
  211.0663 68.7 143
  212.0499 6.4 13
  214.0463 6.8 14
  215.0395 5.7 11
  216.0497 14.6 30
  217.0559 14.1 29
  219.0556 14.9 31
  230.0624 7.2 15
  231.0727 27.6 57
  232.0548 5.4 11
  234.0528 13.9 28
  235.0472 12.6 26
  236.0548 110.9 231
  237.0394 14.5 30
  239.0612 117.3 244
  241.0573 23.6 49
  244.0433 6.3 13
  249.0629 14.1 29
  250.0692 5.7 11
  251.078 10.6 22
  257.0509 11.8 24
  258.0591 12.9 26
  259.0678 183.8 383
  261.0607 8.2 17
  263.0414 18.6 38
  264.0495 358.9 748
  277.0679 40.5 84
  278.0666 10.2 21
  279.0735 479 999
  297.0848 116.2 242
//