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MassBank Record: MSBNK-Eawag-EQ368555

Flunixine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-

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

ACCESSION: MSBNK-Eawag-EQ368555
RECORD_TITLE: Flunixine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-052f-0980000000-25f1566c97820e3a4a2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -3.05
  62.9887 CFO2- 1 62.9888 -1.13
  64.0192 C4H2N- 1 64.0193 -1.29
  66.0349 C4H4N- 1 66.0349 0.11
  68.9958 CF3- 1 68.9958 0.46
  76.0193 C5H2N- 1 76.0193 -0.03
  91.0302 C5H3N2- 1 91.0302 0.2
  93.0457 C5H5N2- 1 93.0458 -1.74
  114.0349 C8H4N- 1 114.0349 -0.2
  115.0301 C7H3N2- 1 115.0302 -0.36
  127.0364 C7H5F2- 1 127.0365 -0.71
  134.0411 C8H5FN- 1 134.0412 -0.16
  140.0508 C10H6N- 1 140.0506 1.34
  141.0459 C9H5N2- 1 141.0458 0.63
  142.0534 C9H6N2- 1 142.0536 -1.53
  154.0475 C8H6F2N- 1 154.0474 0.78
  155.0378 C10H5NO- 1 155.0377 1.02
  163.0429 C12H5N- 1 163.0427 1.24
  164.0506 C12H6N- 1 164.0506 0.41
  165.0457 C11H5N2- 1 165.0458 -0.62
  166.0536 C11H6N2- 1 166.0536 -0.1
  169.0406 C10H5N2O- 1 169.0407 -0.69
  174.0349 C13H4N- 1 174.0349 -0.36
  178.0535 C12H6N2- 1 178.0536 -1.05
  180.033 C11H4N2O- 1 180.0329 0.44
  180.069 C12H8N2- 1 180.0693 -1.43
  181.0775 C12H9N2- 2 181.0771 2.31
  182.0484 C11H6N2O- 1 182.0486 -0.72
  184.0567 C12H7FN- 1 184.0568 -0.28
  185.0521 C11H6FN2- 1 185.052 0.49
  189.046 C13H5N2- 2 189.0458 1.05
  190.0537 C13H6N2- 1 190.0536 0.17
  191.0616 C13H7N2- 1 191.0615 0.57
  193.0406 C12H5N2O- 1 193.0407 -0.76
  194.041 C13H5FN- 1 194.0412 -0.83
  194.0483 C12H6N2O- 1 194.0486 -1.3
  195.0366 C12H4FN2- 2 195.0364 0.92
  196.0442 C12H5FN2- 1 196.0442 -0.03
  200.039 C11H5FN2O- 2 200.0391 -0.75
  204.063 C12H8F2N- 1 204.063 -0.14
  206.0486 C13H6N2O- 1 206.0486 -0.06
  208.0279 C12H4N2O2- 1 208.0278 0.5
  209.0521 C13H6FN2- 1 209.052 0.33
  210.0599 C13H7FN2- 1 210.0599 -0.12
  211.0677 C13H8FN2- 1 211.0677 -0.05
  214.0471 C13H6F2N- 1 214.0474 -1.12
  215.0428 C12H5F2N2- 2 215.0426 0.85
  216.0504 C12H6F2N2- 1 216.0505 -0.06
  222.0442 C13H6N2O2- 1 222.0435 3.26
  222.0738 C12H10F2NO- 1 222.0736 0.84
  224.0693 C12H9F3N- 1 224.0693 0.06
  225.0469 C13H6FN2O- 1 225.047 -0.29
  228.0342 C12H5FN2O2- 1 228.0341 0.6
  229.0582 C13H7F2N2- 1 229.0583 -0.52
  230.066 C13H8F2N2- 1 230.0661 -0.62
  231.0738 C13H9F2N2- 1 231.0739 -0.34
  234.0536 C13H7F3N- 1 234.0536 -0.16
  235.0491 C12H6F3N2- 1 235.0489 1.16
  249.0645 C13H8F3N2- 1 249.0645 -0.19
  251.0801 C13H10F3N2- 1 251.0802 -0.3
  255.0584 C14H8FN2O2- 1 255.0575 3.26
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  50.0035 48219 1
  62.9887 49781.3 1
  64.0192 58516.9 1
  66.0349 237656.2 5
  68.9958 1141322.4 24
  76.0193 253584.8 5
  91.0302 285128.1 6
  93.0457 257313.4 5
  114.0349 3587414 76
  115.0301 89780.2 1
  127.0364 49780.6 1
  134.0411 2083191.4 44
  140.0508 341734 7
  141.0459 578755.5 12
  142.0534 74254.3 1
  154.0475 63580.4 1
  155.0378 285224.4 6
  163.0429 49102.8 1
  164.0506 4966043.5 106
  165.0457 2394608.2 51
  166.0536 1756146.1 37
  169.0406 205772.7 4
  174.0349 417766.3 8
  178.0535 155531.4 3
  180.033 160657.1 3
  180.069 79383.3 1
  181.0775 46840.8 1
  182.0484 181258.5 3
  184.0567 5856991 125
  185.0521 145595.4 3
  189.046 2670788 57
  190.0537 9456865 202
  191.0616 46605320 999
  193.0406 927068.3 19
  194.041 2402198 51
  194.0483 172545.1 3
  195.0366 308501.7 6
  196.0442 422234.2 9
  200.039 515708.9 11
  204.063 775421.1 16
  206.0486 79544.8 1
  208.0279 271450.6 5
  209.0521 45629932 978
  210.0599 1089611.8 23
  211.0677 11882144 254
  214.0471 358135.5 7
  215.0428 60833.4 1
  216.0504 1787604.2 38
  222.0442 67475.1 1
  222.0738 325837 6
  224.0693 5097674 109
  225.0469 829077.9 17
  228.0342 697062.8 14
  229.0582 2322093.8 49
  230.066 1213989.9 26
  231.0738 4677869 100
  234.0536 2511316.5 53
  235.0491 1096340.8 23
  249.0645 3123043.8 66
  251.0801 1923950.2 41
  255.0584 73993.6 1
//

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