ACCESSION: MSBNK-BAFG-CSL2311109687
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0a7m-2910000000-77ff6187aa3c19b7f7bc
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
  51.0342 5.9 57
  57.0231 13.6 133
  59.0376 5 49
  65.0443 2.1 20
  66.0404 1.4 13
  69.0215 1 9
  74.0206 5.7 55
  75.0119 1.8 17
  75.0285 9.2 90
  76.0249 2.3 22
  77.0443 11.9 116
  78.0393 14.7 144
  79.0495 2.7 26
  81.0192 3.1 30
  83.0341 86.6 850
  86.0202 2.7 26
  87.0267 5.9 57
  88.0182 1.7 16
  88.0313 3.4 33
  89.0429 22.9 224
  90.0491 4 39
  92.0406 2.3 22
  93.0174 10.6 104
  93.0489 1.9 18
  95.0318 5.2 51
  97.0121 1.1 10
  98.0179 37.6 369
  99.0257 75.2 738
  100.0202 1.9 18
  101.0411 5.2 51
  102.0417 2.2 21
  103.0333 2 19
  104.0517 1.4 13
  106.0234 3.3 32
  106.0673 4.7 46
  107.0303 9.8 96
  108.0392 3.7 36
  109.0468 101.7 999
  111.0246 2.2 21
  112.0187 1.7 16
  112.0319 1.3 12
  113.0157 1.2 11
  113.0399 30.8 302
  114.0349 12.6 123
  115.0515 5.5 54
  116.0504 2.3 22
  117.0578 1.9 18
  118.0242 1.2 11
  119.0311 17.6 172
  120.0272 1.6 15
  123.0239 4 39
  124.0187 2.8 27
  125.0204 5.1 50
  125.0387 4.8 47
  126.0481 10.9 107
  127.0551 46.3 454
  128.0511 14.2 139
  129.049 3.2 31
  131.0314 9.4 92
  132.038 20 196
  133.0442 8.8 86
  134.042 2.9 28
  135.049 3 29
  136.0449 2.3 22
  137.0209 1.3 12
  137.0389 9.2 90
  138.0326 17.3 169
  139.0425 17.5 171
  140.0505 96.2 944
  141.0181 2 19
  141.0481 4.7 46
  142.0536 3.4 33
  143.0127 2.1 20
  143.0288 4.3 42
  144.0223 4.6 45
  145.0278 11.1 109
  146.0418 1.7 16
  147.0343 5.7 55
  148.0187 4.5 44
  149.0175 1.7 16
  150.0346 5.1 50
  151.035 5.5 54
  152.0507 8.5 83
  153.0573 17.1 167
  154.066 30 294
  155.0331 2 19
  155.0603 8.9 87
  156.0337 6 58
  157.045 23.8 233
  158.0408 40.9 401
  159.0481 10.7 105
  160.043 4 39
  161.0218 3.1 30
  162.0277 11.8 115
  163.0379 13.6 133
  164.0496 28 275
  165.044 13.5 132
  166.053 23.7 232
  167.0343 2.8 27
  167.0612 13.4 131
  168.0261 8.6 84
  168.0707 1.3 12
  169.0327 5.8 56
  170.0299 12 117
  171.0448 2.5 24
  172.0324 1 9
  172.0562 1.1 10
  174.0348 1.6 15
  174.0498 2.2 21
  175.0347 5.6 55
  176.0318 5 49
  177.0453 3 29
  178.0515 1.7 16
  179.0607 34.9 342
  180.0688 21.3 209
  181.0254 4.1 40
  181.0767 39.8 390
  182.038 28.3 277
  183.0446 11.7 114
  184.0548 10.7 105
  185.0486 6.7 65
  186.0251 2.5 24
  186.0598 22.7 222
  187.0346 2 19
  188.0312 11.8 115
  189.0385 19.7 193
  190.0469 12.4 121
  191.0475 3 29
  191.0628 2.3 22
  192.0696 1.7 16
  193.0314 3.1 30
  194.04 1.4 13
  195.0401 5 49
  196.0406 3.2 31
  197.0512 9.4 92
  199.0679 2.3 22
  202.0471 5.7 55
  203.0488 2.2 21
  207.0333 2.9 28
  208.0359 12.7 124
  209.0505 16.3 160
  210.0572 14 137
  211.0643 1.2 11
  213.0398 2.9 28
  215.0407 16 157
  216.0498 3 29
  217.0583 23.3 228
  222.0508 1.1 10
  228.0502 3.5 34
  229.0582 2.6 25
  235.0469 16.7 164
  236.0526 7 68
  249.0637 2.2 21
  263.0448 1 9
//