ACCESSION: MSBNK-Athens_Univ-AU102701
RECORD_TITLE: Danofloxacin; LC-ESI-QTOF; MS2; CE: Ramp 22.8-34.1 eV; R=35000; [M+H]+
DATE: 2015.06.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
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$EXACT_MASS: 357.1489
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.8-34.1 eV
AC$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$FOCUSED_ION: BASE_PEAK 358.1584
MS$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 1.8.1

PK$SPLASH: splash10-0a4i-0009000000-e048be0db694a270fa5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0651 C5H8N+ 2 82.0651 -0.56
  245.1094 C14H14FN2O+ 6 245.1085 3.93
  255.0576 C14H8FN2O2+ 5 255.0564 4.7
  261.1036 C14H14FN2O2+ 5 261.1034 0.95
  283.1255 C17H16FN2O+ 6 283.1241 4.88
  286.1006 C17H15FO3+ 6 286.1 2.12
  314.1673 C18H21FN3O+ 2 314.1663 3.26
  318.1627 C17H21FN3O2+ 1 318.1612 4.71
  340.147 C19H19FN3O2+ 1 340.1456 4.2
  341.1494 C19H20FN3O2+ 1 341.1534 -11.66
  342.1594 C19H21FN3O2+ 1 342.1612 -5.47
  358.1585 C19H21FN3O3+ 1 358.1561 6.6
  359.1611 C17H21N5O4+ 2 359.1588 6.33
  360.1719 C18H21FN4O3+ 1 360.1592 35.07
  362.1529 C18H21FN3O4+ 3 362.1511 5.22
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  82.0651 2484 10
  245.1094 3672 16
  255.0576 3224 14
  261.1036 4356 19
  283.1255 2168 9
  286.1006 1140 5
  314.1673 2388 10
  318.1627 5952 26
  340.147 25632 112
  341.1494 5136 22
  342.1594 1352 5
  358.1585 227648 999
  359.1611 59812 262
  360.1719 25148 110
  362.1529 3244 14
//