ACCESSION: MSBNK-BAFG-CSL2311109688
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0002-9600000000-933d4b42951631fa5aeb
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  51.0341 12.1 175
  52.0287 1.2 17
  57.0233 29.7 431
  59.0386 3.4 49
  60.0069 1.5 21
  64.0347 1.2 17
  65.0442 2.3 33
  66.0413 0.8 11
  68.014 1.2 17
  69.0017 2.4 34
  73.0129 3.2 46
  74.0216 27.2 394
  75.0063 1 14
  75.0291 22 319
  76.0234 4.3 62
  76.0357 1.8 26
  77.0273 0.8 11
  77.0438 16.1 233
  78.0399 5.1 74
  79.0463 0.7 10
  81.0183 8.8 127
  82.0128 0.7 10
  82.0243 0.8 11
  83.0343 31.9 463
  84.004 0.7 10
  85.0106 5.5 79
  86.0199 12.2 177
  87.0272 14.7 213
  88.0244 12.7 184
  89.0432 13 188
  90.0392 1.4 20
  92.009 4 58
  93.0179 8.9 129
  93.0488 0.9 13
  94.0255 1.7 24
  95.0331 1.5 21
  97.0105 6.2 90
  98.0183 68.8 999
  99.0258 22.9 332
  100.0198 7.1 103
  101.0249 1.1 15
  101.0406 5.1 74
  102.0368 1.9 27
  102.0488 1.5 21
  104.05 1 14
  105.0166 5.3 76
  106.0227 4.6 66
  107.031 10.4 151
  108.0266 0.8 11
  108.0385 0.9 13
  109.0103 1.1 15
  109.0469 5.9 85
  110.0172 3.6 52
  111.0228 6.7 97
  112.019 6.5 94
  113.0225 1.1 15
  113.0405 15 217
  114.0353 8.3 120
  115.0448 0.8 11
  116.0082 0.7 10
  117.0157 1.4 20
  118.0217 1.2 17
  119.0285 1.2 17
  121.0097 1.4 20
  122.0167 6.9 100
  123.0152 9.5 137
  124.0189 4.2 60
  125.0209 2.7 39
  125.0406 5.2 75
  126.0476 11.4 165
  127.0539 9.2 133
  128.0507 2.4 34
  129.0143 0.7 10
  129.0464 1.2 17
  131.0301 11.1 161
  132.03 4.6 66
  133.044 1.5 21
  135.0212 0.8 11
  136.016 0.7 10
  137.025 0.9 13
  137.0387 2.3 33
  138.0336 6.8 98
  139.0457 4.3 62
  140.0492 7.7 111
  141.0169 1.3 18
  142.0179 1.1 15
  143.0108 1.3 18
  143.0305 1 14
  144.0321 0.9 13
  146.0185 0.7 10
  147.011 4.6 66
  148.0194 2 29
  149.0218 1.8 26
  150.0222 0.7 10
  150.0378 0.8 11
  151.0382 2.9 42
  152.0505 6.4 92
  153.0579 3.7 53
  154.0644 1.1 15
  155.031 3.4 49
  156.0252 2.1 30
  157.0418 1.4 20
  158.042 5.3 76
  161.0207 0.9 13
  162.0324 3.1 45
  164.0518 1.8 26
  165.0461 1.5 21
  165.0619 0.8 11
  166.0541 2.1 30
  168.0318 0.9 13
  179.0605 5.6 81
  181.0305 0.8 11
  182.0413 2.7 39
  189.0421 1.1 15
//