ACCESSION: MSBNK-BAFG-CSL2311109681
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0002-9300000000-a2b4ce308af6525a292c
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  51.0155 0.9 13
  51.034 14.7 226
  52.0265 1.8 27
  57.023 28.4 438
  59.0387 1.5 23
  60.0084 2.6 40
  65.0451 1.3 20
  68.0123 1.3 20
  69.0017 2.8 43
  69.0204 1.8 27
  73.0138 5.9 91
  74.0214 37.2 574
  75.0072 1 15
  75.0287 21.6 333
  76.0282 6.2 95
  77.0441 10.3 159
  78.0405 2.4 37
  79.0481 0.8 12
  80.0117 1.5 23
  81.0188 9.7 149
  82.0277 1.4 21
  83.0347 14.6 225
  84.0033 1.3 20
  85.011 11.7 180
  86.0191 16.6 256
  87.0273 14.7 226
  88.0226 8.5 131
  89.0433 7.5 115
  90.0408 0.6 9
  92.0091 5.1 78
  92.9998 0.9 13
  93.0157 4.8 74
  94.0248 0.9 13
  97.0107 12 185
  98.0184 64.7 999
  99.0243 15.2 234
  100.0207 5 77
  100.037 0.7 10
  101.0228 0.9 13
  101.0397 2.9 44
  102.0395 1.9 29
  104.0513 0.7 10
  105.0149 4.4 67
  106.0207 2.3 35
  107.0315 6.4 98
  109.0092 2.2 33
  109.0463 1.3 20
  110.0168 6.6 101
  111.0154 6.8 104
  112.0193 4.4 67
  113.0402 6.1 94
  114.0355 3 46
  116.0057 0.7 10
  117.0162 0.9 13
  118.0249 0.9 13
  119.9995 1 15
  121.0075 1.3 20
  122.0169 6.9 106
  123.0119 6.5 100
  124.0208 2 30
  125.0196 0.9 13
  125.0408 2.3 35
  126.047 5.6 86
  127.0494 2.6 40
  128.0528 1.1 16
  129.0148 1.1 16
  131.03 3.9 60
  132.0291 1.9 29
  135.0134 1 15
  136.0166 0.7 10
  137.0409 1.2 18
  138.0335 2.8 43
  139.0471 1.6 24
  140.0511 1.7 26
  141.0156 0.9 13
  146.015 1.4 21
  147.0096 3 46
  148.0126 0.8 12
  150.0374 0.7 10
  151.041 1 15
  152.0482 2 30
  155.0311 1.7 26
  156.0242 1 15
  158.0402 0.9 13
  179.0614 1 15
//