MassBank Record: AU102705

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Danofloxacin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU102705
RECORD_TITLE: Danofloxacin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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$FOCUSED_ION: BASE_PEAK 311.0805 MS$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$SPLASH: splash10-0a4i-0091000000-675182ffe7305734ecbf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 187.0665 C11H8FN2+ 3 187.0666 -0.5 189.0455 C10H6FN2O+ 3 189.0459 -2.11 202.0659 C12H9FNO+ 6 202.0663 -1.7 203.0613 C11H8FN2O+ 4 203.0615 -0.84 204.0716 C11H9FN2O+ 6 204.0693 10.95 205.0774 C11H10FN2O+ 4 205.0772 0.9 215.024 C14H3N2O+ 5 215.024 0.25 215.0618 C12H8FN2O+ 6 215.0615 1.08 217.0406 C11H6FN2O2+ 5 217.0408 -1.05 217.0793 C12H10FN2O+ 6 217.0772 9.62 218.0476 C14H6N2O+ 5 218.0475 0.62 229.0757 C16H9N2+ 4 229.076 -1.29 231.0918 C16H11N2+ 4 231.0917 0.39 240.1041 C12H15FNO3+ 4 240.103 4.45 243.0567 C13H8FN2O2+ 5 243.0564 1.04 245.1082 C14H14FN2O+ 6 245.1085 -1.17 254.0502 C14H7FN2O2+ 5 254.0486 6.4 255.0565 C14H8FN2O2+ 5 255.0564 0.38 256.0623 C13[13]CH8FN2O2+ 1 256.0603 7.5 258.0692 C15H11FO3+ 6 258.0687 2.21 271.0732 C17H9N3O+ 8 271.074 -2.89 273.066 C17H9N2O2+ 5 273.0659 0.69 274.0741 C17H10N2O2+ 5 274.0737 1.68 286.0986 C15H13FN3O2+ 5 286.0986 -0.27 340.1484 C19H19FN3O2+ 1 340.1456 8.42 358.1565 C19H21FN3O3+ 1 358.1561 0.96 359.1598 C17H21N5O4+ 2 359.1588 2.84 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 187.0665 340 42 189.0455 396 49 202.0659 472 59 203.0613 760 95 204.0716 408 51 205.0774 356 44 215.024 964 120 215.0618 316 39 217.0406 1224 153 217.0793 320 40 218.0476 836 104 229.0757 472 59 231.0918 304 38 240.1041 332 41 243.0567 884 110 245.1082 908 113 254.0502 460 57 255.0565 7992 999 256.0623 1796 224 258.0692 372 46 271.0732 356 44 273.066 444 55 274.0741 308 38 286.0986 2104 263 340.1484 1140 142 358.1565 2692 336 359.1598 668 83 //