ACCESSION: MSBNK-BAFG-CSL2311109689
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0002-9400000000-5cd8329b57399885c1b6
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  51.0176 1.1 14
  51.0332 13.4 173
  52.0271 1 12
  57.0231 32.3 418
  59.0393 1.8 23
  60.0072 2.1 27
  65.0449 1.7 22
  68.0148 1.4 18
  69.0005 2.5 32
  69.0229 1.7 22
  73.013 5.6 72
  74.0209 37.7 488
  75.0285 25.9 335
  76.0261 8 103
  77.0439 14.5 187
  78.0382 4.1 53
  80.0086 1 12
  81.0187 10.5 136
  82.0256 0.9 11
  83.0337 23.9 309
  84.0042 1.1 14
  85.0117 8 103
  86.0191 16.2 209
  87.0272 17.9 231
  88.0245 9.8 126
  89.0422 11.8 152
  90.0433 1.4 18
  92.0095 5 64
  93.0159 7.7 99
  93.0493 1 12
  94.0247 1.3 16
  95.0332 0.9 11
  97.0099 9.4 121
  98.018 77.1 999
  99.0244 19 246
  100.0212 8.7 112
  101.0232 1 12
  101.041 3.7 47
  102.039 2.9 37
  105.0159 5 64
  106.0218 4.1 53
  107.0314 8.7 112
  108.0253 0.8 10
  109.0079 1.9 24
  109.0468 2.7 34
  110.0169 6.2 80
  111.0119 2.6 33
  111.0228 4.3 55
  112.0183 5.2 67
  113.0398 9.8 126
  114.0341 6.3 81
  115.0447 0.8 10
  116.0054 1.3 16
  117.0139 1.4 18
  120.0011 1.5 19
  121.0097 1.6 20
  122.0158 8 103
  123.0112 7.7 99
  124.02 3.2 41
  125.0215 1.1 14
  125.0396 4.5 58
  126.0467 8.1 104
  127.0503 5.8 75
  128.0527 1.2 15
  129.0116 1.1 14
  129.0465 1.2 15
  131.03 7.3 94
  132.0272 2.7 34
  135.0106 0.9 11
  136.0166 1 12
  137.0387 1.6 20
  138.0335 4.6 59
  139.0444 2.3 29
  140.0495 3.2 41
  141.0171 0.9 11
  146.0159 1.6 20
  147.0113 4.5 58
  148.0217 1.4 18
  149.0184 0.8 10
  151.0411 1.8 23
  152.0515 4.5 58
  153.0559 2.5 32
  154.0639 0.9 11
  155.0305 2.6 33
  156.0214 1 12
  158.0419 2.2 28
  162.0276 1 12
  163.0464 0.9 11
  164.0456 1.4 18
  166.0528 0.8 10
  169.0325 0.9 11
  179.0611 3 38
  182.0396 2.1 27
//