ACCESSION: MSBNK-Athens_Univ-AU103003
RECORD_TITLE: Flumequine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1030

CH$NAME: Flumequine
CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₂FNO₃
CH$EXACT_MASS: 261.0801215
CH$SMILES: CC1CCC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2
CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)
CH$LINK: CAS 42835-25-6
CH$LINK: CHEBI 85269
CH$LINK: PUBCHEM CID:3374
CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3257
CH$LINK: COMPTOX DTXSID5045623

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.382 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 262.087
MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03dl-0090000000-20be6013ce474a769458
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  174.0341 C13H4N+ 3 174.0338 1.46
  176.0858 C11H11FN+ 3 176.087 -6.95
  202.0293 C14H4NO+ 2 202.0287 2.57
  203.0325 C13[13]CH4NO+ 1 203.0326 -0.6
  220.0401 C14H6NO2+ 2 220.0393 3.47
  221.0434 C13[13]CH6NO2+ 1 221.0432 0.65
  238.0505 C14H8NO3+ 1 238.0499 2.83
  239.0536 C13[13]CH8NO3+ 1 239.0538 -0.56
  244.0766 C14H11FNO2+ 1 244.0768 -1.16
  245.0798 C13[13]CH11FNO2+ 1 245.0807 -3.95
  246.0821 C12[13]C2H11FNO2+ 1 246.0841 -8
  262.0872 C14H13FNO3+ 1 262.0874 -0.64
  263.0905 C13[13]CH13FNO3+ 1 263.0913 -3.08
  264.093 C12[13]C2H13FNO3+ 1 264.0947 -6.45
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  174.0341 28780 19
  176.0858 10724 7
  202.0293 379536 252
  203.0325 39560 26
  220.0401 279568 185
  221.0434 31828 21
  238.0505 133380 88
  239.0536 15944 10
  244.0766 1257176 835
  245.0798 158348 105
  246.0821 11424 7
  262.0872 1503744 999
  263.0905 183436 121
  264.093 17336 11
//