ACCESSION: MSBNK-BAFG-CSL2311109686
RECORD_TITLE: Flunixin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0532-5900000000-27c2bb5b7def0b09de63
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
  51.0337 11.5 132
  52.0279 1.7 19
  57.0234 30.5 350
  59.0385 5.7 65
  65.0457 2.1 24
  66.0425 1.4 16
  69.0018 1.5 17
  69.019 1.5 17
  73.0148 1.8 20
  74.0208 17.4 199
  75.0071 1.9 21
  75.029 20.6 236
  76.023 4.1 47
  76.035 1.8 20
  77.0446 24.1 276
  78.0395 12.4 142
  79.0521 2.6 29
  81.0182 8.4 96
  83.0345 87 999
  85.0104 2.3 26
  86.0194 8.3 95
  87.0274 15.5 177
  88.0296 11.1 127
  89.0428 24.5 281
  90.0409 3.3 37
  92.0096 2.6 29
  92.0397 1.3 14
  93.0173 16.4 188
  93.046 1.2 13
  94.025 2.3 26
  95.032 4.4 50
  97.0101 3.5 40
  98.0182 80 918
  99.0257 53.5 614
  100.0212 7.1 81
  101.0217 1.1 12
  101.0417 10.2 117
  102.0386 6.8 78
  104.051 1.4 16
  105.0152 3.5 40
  106.0235 5.9 67
  106.0674 1.7 19
  107.0308 17.8 204
  108.0311 1.1 12
  108.038 2.7 31
  109.0468 32.5 373
  110.0175 1.8 20
  111.0247 6.9 79
  112.0162 6.5 74
  112.0332 2.2 25
  113.0158 1 11
  113.0405 37.8 434
  114.0351 18.3 210
  115.0463 4 45
  116.0537 1.5 17
  117.0139 2.3 26
  117.0573 1.2 13
  118.0218 2.3 26
  119.0295 4.3 49
  120.0266 2.5 28
  122.0158 4.1 47
  123.0213 9.8 112
  124.0195 6.5 74
  125.0198 2.8 32
  125.0409 10.3 118
  126.0478 16.9 194
  127.0557 33.4 383
  128.0508 10.9 125
  129.0499 3.1 35
  131.0303 19.1 219
  132.0366 13.3 152
  133.041 6.2 71
  134.0408 1.1 12
  135.0196 1.2 13
  135.0456 1 11
  136.0357 1.5 17
  137.0393 8.4 96
  138.0337 17.2 197
  139.0429 13.9 159
  140.0504 37.3 428
  141.0168 2.7 31
  141.0527 2.8 32
  142.0201 1.3 14
  142.0558 1.3 14
  143.0242 7.8 89
  144.0282 3.1 35
  145.0289 4 45
  146.0169 1.6 18
  146.0409 0.9 10
  147.011 3.8 43
  147.0326 1.8 20
  148.0193 7.2 82
  149.0209 1.9 21
  150.0346 4.2 48
  151.037 6.1 70
  152.0499 12.1 138
  153.0574 13.7 157
  154.0662 8.8 101
  155.0295 6.8 78
  155.0606 4.2 48
  156.0291 6.8 78
  157.046 11.4 130
  158.0414 25.3 290
  159.0477 2.1 24
  160.0437 1.2 13
  161.0203 3.5 40
  162.0309 11.3 129
  163.0347 6.8 78
  164.0501 10.9 125
  165.047 6.3 72
  166.0539 11.3 129
  167.0389 1 11
  167.0596 2.7 31
  168.0263 6.4 73
  169.0328 3.1 35
  170.0245 2.2 25
  170.04 2.2 25
  171.0448 1.2 13
  175.0349 3 34
  176.0313 4.1 47
  177.0407 1 11
  178.0514 1.5 17
  179.0616 24.5 281
  180.0236 1 11
  180.0675 4.5 51
  181.0292 2.6 29
  181.078 3.1 35
  182.0397 14.9 171
  183.0405 3.3 37
  184.0497 2.1 24
  185.0534 1.2 13
  186.0293 2.8 32
  186.0618 1.3 14
  187.026 1.2 13
  188.0314 3.1 35
  189.042 4.7 53
  190.05 2.5 28
  191.0451 1.4 16
  195.037 1.6 18
  197.0522 2.9 33
  200.0324 1.5 17
  207.0366 2.2 25
  208.0391 1.5 17
  209.0524 2 22
  210.0577 1.3 14
  215.0421 2 22
  217.0584 2.2 25
  235.0468 0.9 10
//