MassBank Record: AU102704

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Danofloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU102704
RECORD_TITLE: Danofloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1027

CH$NAME: Danofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-7-[(1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H20FN3O3 CH$EXACT_MASS: 357.1488697 CH$SMILES: CN1C[C@@H]2C[C@H]1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F CH$IUPAC: InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1 CH$LINK: CAS 112398-08-0 CH$LINK: PUBCHEM CID:71335 CH$LINK: INCHIKEY QMLVECGLEOSESV-RYUDHWBXSA-N CH$LINK: CHEMSPIDER 64439 CH$LINK: COMPTOX DTXSID0046432
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 4.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 311.081 MS$FOCUSED_ION: PRECURSOR_M/Z 358.1561 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-0a4i-0039000000-2de08119d97b88fca8ad PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 203.0632 C11H8FN2O+ 6 203.0615 8.12 204.068 C14H8N2+ 3 204.0682 -0.97 218.0491 C11H7FN2O2+ 4 218.0486 2.46 229.0794 C13H10FN2O+ 6 229.0772 9.83 231.0906 C16H11N2+ 4 231.0917 -4.47 245.1088 C14H14FN2O+ 6 245.1085 1.16 255.0563 C14H8FN2O2+ 5 255.0564 -0.67 256.0626 C17H8N2O+ 6 256.0631 -1.99 257.0682 C17H9N2O+ 8 257.0709 -10.53 258.0688 C15H11FO3+ 7 258.0687 0.54 286.1 C17H15FO3+ 6 286.1 -0.03 340.1453 C19H19FN3O2+ 1 340.1456 -0.88 341.1519 C18[13]CH19FN3O2+ 1 341.1495 6.97 342.1609 C19H21FN3O2+ 1 342.1612 -1.07 358.1566 C19H21FN3O3+ 1 358.1561 1.21 359.1592 C18[13]CH21FN3O3+ 1 359.16 -2.48 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 203.0632 672 31 204.068 728 33 218.0491 588 27 229.0794 424 19 231.0906 416 19 245.1088 2216 102 255.0563 3820 177 256.0626 676 31 257.0682 408 18 258.0688 352 16 286.1 2124 98 340.1453 5732 265 341.1519 1144 53 342.1609 1024 47 358.1566 21528 999 359.1592 3032 140 //