ACCESSION: MSBNK-BAFG-CSL2311109685
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-055e-4900000000-ffb434376063f197bde8
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  51.0346 9.2 93
  52.0298 1 10
  57.0229 20.2 206
  59.0379 5.5 56
  64.039 1.2 12
  65.0471 2.4 24
  66.0401 1.4 14
  69.0042 1.2 12
  73.0143 1.1 11
  74.0214 9.3 94
  75.0106 1.6 16
  75.0292 13.9 141
  76.0281 4.5 45
  77.0442 16.6 169
  78.0396 15 153
  79.0539 2.6 26
  81.0173 5.3 54
  83.0345 97.8 999
  86.0193 3.8 38
  87.0277 9.6 98
  88.0195 2.6 26
  88.0335 6.3 64
  89.0428 26.5 270
  90.0444 5 51
  92.0093 1.1 11
  92.0407 2.2 22
  93.0172 13.4 136
  93.0475 1.3 13
  94.0258 1.8 18
  95.0325 5.6 57
  97.0119 1.6 16
  98.0184 57.7 589
  99.026 64.5 658
  100.0204 4.6 46
  101.0261 1.5 15
  101.0407 7.2 73
  102.037 4.5 45
  103.0328 1.3 13
  103.0478 1 10
  104.0515 1.3 13
  105.0154 2.3 23
  106.0227 4.7 48
  106.0697 3.2 32
  107.0314 13.4 136
  108.038 5.3 54
  109.0468 60.8 621
  110.0175 1.5 15
  111.0245 4 40
  112.0182 5.7 58
  113.0401 36.7 374
  114.0359 16.7 170
  115.0447 5.4 55
  116.0524 1.4 14
  117.0148 2 20
  118.0224 1.2 12
  119.0304 8.5 86
  120.0266 2.4 24
  122.0171 1.7 17
  123.0097 1.6 16
  123.0239 4.7 48
  124.019 4.7 48
  125.0211 4.9 50
  125.0408 6.2 63
  126.0469 13.6 138
  127.0551 42.5 434
  128.0518 14.8 151
  129.0481 4.1 41
  130.0645 1.3 13
  131.0302 14.6 149
  132.0383 16.8 171
  133.0432 6 61
  134.0424 2 20
  135.0473 2.2 22
  136.0425 1.3 13
  137.0398 10.9 111
  138.0343 15.7 160
  139.0427 18 183
  140.0503 63.7 650
  141.0167 2.2 22
  141.0461 1.2 12
  141.0575 1.5 15
  142.0194 2.3 23
  142.055 2 20
  143.0135 2.4 24
  143.0305 5.1 52
  144.0269 4.3 43
  145.0277 8.1 82
  146.015 1.2 12
  146.0405 1.5 15
  147.0177 3.5 35
  147.0375 1.8 18
  148.0184 6.3 64
  149.0212 2.2 22
  150.0336 5.1 52
  151.0378 6.1 62
  152.0506 13.1 133
  153.0585 16.1 164
  154.0667 17.6 179
  155.0321 5.3 54
  155.0613 6 61
  156.0315 6.9 70
  157.0452 14.2 145
  158.0405 33.1 338
  159.0479 4.2 42
  160.0423 2.4 24
  161.0205 3.8 38
  162.0294 11.9 121
  163.0372 9.9 101
  164.0498 17.5 178
  165.0445 10 102
  166.0523 16.1 164
  167.0355 1.5 15
  167.0597 6.3 64
  168.0256 9 91
  169.0311 4.4 44
  170.0219 5.4 55
  170.0393 3.7 37
  171.0443 1.9 19
  172.0273 1.2 12
  175.0364 4.8 49
  176.0289 5.8 59
  177.0487 1.1 11
  178.0503 1.3 13
  179.0615 32.7 334
  180.0274 1.1 11
  180.068 11.4 116
  181.025 2.9 29
  181.0784 13.2 134
  182.0397 21.4 218
  183.0375 5.5 56
  183.0534 1.6 16
  184.0534 4.2 42
  185.0494 3.4 34
  186.031 4.8 49
  186.0611 5.6 57
  188.0315 6.4 65
  189.0379 10.5 107
  190.0471 6.7 68
  191.047 2.8 28
  193.0342 1.6 16
  195.039 2.3 23
  196.0408 1.5 15
  197.0522 4.2 42
  200.0328 1.4 14
  202.0464 3.2 32
  207.0325 2.3 23
  208.0387 4.8 49
  209.0517 7.3 74
  210.0572 5.5 56
  213.0394 1.2 12
  214.035 1.2 12
  215.0419 5.3 54
  217.0572 7.2 73
  228.0472 2 20
  235.05 4 40
  236.0599 1 10
//