MassBank Record: AU103003

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Flumequine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: 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 //