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MassBank Record: MSBNK-Athens_Univ-AU102704

Danofloxacin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//

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