ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//
