ACCESSION: MSBNK-BAFG-CSL2311109684
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-002b-8900000000-918a637e70ed15f8a4ec
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  51.0339 10.6 157
  57.0233 27.3 405
  59.0355 3.4 50
  60.0093 1.2 17
  64.0372 0.9 13
  65.0462 2.4 35
  66.042 1 14
  68.0144 0.8 11
  69.0013 1.6 23
  69.0184 1.5 22
  73.0149 2.1 31
  74.0211 19.8 293
  75.006 1.1 16
  75.0286 21.5 319
  76.0233 3.5 51
  76.0338 2.6 38
  77.0434 20.1 298
  78.0389 7.3 108
  79.048 1.3 19
  81.0185 8.1 120
  82.0284 0.7 10
  83.034 48.4 718
  85.0102 3.7 54
  86.0194 9.4 139
  87.0271 13.6 201
  88.0272 13.1 194
  89.0428 20.2 299
  90.0397 2.4 35
  92.0084 3.1 46
  92.0397 0.9 13
  93.0164 10.6 157
  93.051 0.9 13
  94.023 1.9 28
  95.033 2.8 41
  97.0097 5.1 75
  98.018 67.3 999
  99.0258 30.2 448
  100.0209 7.5 111
  101.0229 1.3 19
  101.0408 8.3 123
  102.0376 4.6 68
  103.0439 0.7 10
  104.0519 1.9 28
  105.0153 3.8 56
  106.0219 5.4 80
  106.0652 0.8 11
  107.0314 13.6 201
  108.0382 1.9 28
  109.009 0.8 11
  109.0469 12.9 191
  110.0161 2.9 43
  111.0218 6.7 99
  112.0182 8.6 127
  113.0395 23.4 347
  114.0353 11.9 176
  115.0474 2.2 32
  116.0083 1.3 19
  117.015 1.9 28
  117.0601 1 14
  118.0218 1.2 17
  119.0302 1.9 28
  120.0326 1 14
  121.0099 1 14
  122.0161 4.5 66
  123.0186 8.6 127
  124.0197 5.7 84
  125.0237 3.2 47
  125.0398 6.9 102
  126.048 14.3 212
  127.0544 14.9 221
  128.0507 6.1 90
  129.0437 1.6 23
  130.0627 0.7 10
  131.0299 13.4 198
  132.0271 8 118
  133.0454 2.9 43
  137.0207 1.1 16
  137.0394 4.6 68
  138.0333 10.2 151
  139.0441 8.4 124
  140.0498 14.9 221
  141.0103 1.5 22
  141.0602 0.7 10
  142.0173 1.1 16
  142.0544 1 14
  143.0276 4.2 62
  144.0344 1.6 23
  145.0279 2.2 32
  146.0163 1.4 20
  147.0125 4.9 72
  148.0194 4.8 71
  149.0212 1.3 19
  150.0139 0.7 10
  150.0339 2.4 35
  151.0374 3.6 53
  152.0499 10.2 151
  153.0567 7.2 106
  154.065 3 44
  155.0299 4.2 62
  155.0617 2.1 31
  156.0248 2 29
  156.0383 1.1 16
  157.045 4.1 60
  158.0412 12.3 182
  159.0406 0.8 11
  161.0202 2 29
  162.028 5.8 86
  163.0388 3 44
  164.0496 4 59
  165.0456 3.1 46
  166.0521 4.4 65
  168.0253 2.5 37
  169.031 1.4 20
  170.0209 1 14
  170.0375 0.8 11
  175.0318 1.6 23
  176.0327 1.9 28
  177.0462 0.9 13
  179.0619 10.8 160
  180.0221 1.3 19
  180.0641 1.6 23
  181.0296 1 14
  182.0417 7.3 108
  183.0308 0.7 10
  184.0497 0.9 13
  187.0253 0.8 11
  188.0325 1.2 17
  189.0404 1.7 25
  193.0321 0.8 11
  197.0514 0.9 13
  200.0306 1.2 17
  207.0352 0.9 13
  210.0622 0.7 10
//