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MassBank Record: MSBNK-Eawag-EQ368554

Flunixine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ368554
RECORD_TITLE: Flunixine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3685

CH$NAME: Flunixine
CH$NAME: Banamine
CH$NAME: 2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H11F3N2O2
CH$EXACT_MASS: 296.07726
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: CHEBI 76138
CH$LINK: PUBCHEM CID:38081
CH$LINK: INCHIKEY NOOCSNJCXJYGPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34911
CH$LINK: COMPTOX DTXSID4048565

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 295.0694
MS$FOCUSED_ION: PRECURSOR_M/Z 295.07
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0lyo-0390000000-f93dbab44765f08c0dab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9888 CFO2- 1 62.9888 0.14
  66.035 C4H4N- 1 66.0349 1.47
  68.9958 CF3- 1 68.9958 0.17
  91.0302 C5H3N2- 1 91.0302 -0.24
  114.0349 C8H4N- 1 114.0349 0.24
  127.0366 C7H5F2- 1 127.0365 0.55
  134.0411 C8H5FN- 1 134.0412 -0.08
  141.0457 C9H5N2- 1 141.0458 -0.51
  155.0377 C10H5NO- 1 155.0377 0.44
  164.0506 C12H6N- 1 164.0506 0.35
  165.0458 C11H5N2- 1 165.0458 -0.37
  166.0536 C11H6N2- 1 166.0536 -0.4
  169.0409 C10H5N2O- 1 169.0407 0.97
  180.0692 C12H8N2- 1 180.0693 -0.54
  181.0772 C12H9N2- 1 181.0771 0.38
  182.0485 C11H6N2O- 1 182.0486 -0.39
  184.0567 C12H7FN- 1 184.0568 -0.44
  185.0517 C11H6FN2- 1 185.052 -1.68
  189.0465 C13H5N2- 2 189.0458 3.69
  190.0537 C13H6N2- 1 190.0536 0.07
  191.0616 C13H7N2- 1 191.0615 0.51
  193.0405 C12H5N2O- 1 193.0407 -1.17
  194.0408 C13H5FN- 1 194.0412 -1.65
  194.0487 C12H6N2O- 1 194.0486 0.66
  196.044 C12H5FN2- 1 196.0442 -0.99
  200.0393 C11H5FN2O- 1 200.0391 0.65
  204.0629 C12H8F2N- 1 204.063 -0.49
  208.0281 C12H4N2O2- 1 208.0278 1.22
  209.0521 C13H6FN2- 1 209.052 0.33
  210.0599 C13H7FN2- 1 210.0599 -0.12
  211.0677 C13H8FN2- 1 211.0677 0.19
  214.0465 C13H6F2N- 1 214.0474 -4.06
  216.0503 C12H6F2N2- 1 216.0505 -0.71
  222.0436 C13H6N2O2- 1 222.0435 0.42
  222.0731 C12H10F2NO- 1 222.0736 -2.36
  224.0693 C12H9F3N- 1 224.0693 0.06
  225.0469 C13H6FN2O- 1 225.047 -0.24
  228.034 C12H5FN2O2- 1 228.0341 -0.15
  229.0581 C13H7F2N2- 1 229.0583 -0.78
  230.066 C13H8F2N2- 1 230.0661 -0.23
  231.0739 C13H9F2N2- 1 231.0739 -0.17
  234.0536 C13H7F3N- 1 234.0536 -0.16
  235.0491 C12H6F3N2- 1 235.0489 0.95
  242.0499 C13H7FN2O2- 1 242.0497 0.97
  249.0644 C13H8F3N2- 1 249.0645 -0.39
  251.0801 C13H10F3N2- 1 251.0802 -0.19
  255.0573 C14H8FN2O2- 1 255.0575 -1.06
  262.0562 C13H8F2N2O2- 1 262.0559 0.83
  278.0437 C14H7F3NO2- 1 278.0434 0.84
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  62.9888 176952.7 3
  66.035 255181.5 4
  68.9958 1825995 32
  91.0302 82275.6 1
  114.0349 399186.9 7
  127.0366 71114.2 1
  134.0411 696286.8 12
  141.0457 88818.4 1
  155.0377 173157.3 3
  164.0506 2462251 43
  165.0458 583235.8 10
  166.0536 1065842.5 19
  169.0409 76339.3 1
  180.0692 263023.1 4
  181.0772 109471.4 1
  182.0485 291110.4 5
  184.0567 4931159.5 87
  185.0517 73831.7 1
  189.0465 315448.8 5
  190.0537 4554108.5 81
  191.0616 56010364 999
  193.0405 472297.3 8
  194.0408 1140020 20
  194.0487 195157.1 3
  196.044 260848.7 4
  200.0393 648297.2 11
  204.0629 1208611.9 21
  208.0281 349946.5 6
  209.0521 55885352 996
  210.0599 2429983 43
  211.0677 43291048 772
  214.0465 317685.6 5
  216.0503 3042270.2 54
  222.0436 222935.5 3
  222.0731 314012.4 5
  224.0693 20050748 357
  225.0469 1796208.2 32
  228.034 1091802.2 19
  229.0581 2228253.2 39
  230.066 6107737.5 108
  231.0739 30570226 545
  234.0536 10033851 178
  235.0491 2261552 40
  242.0499 258583.7 4
  249.0644 7566870 134
  251.0801 29474846 525
  255.0573 501783 8
  262.0562 177480.8 3
  278.0437 107353.5 1
//

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