ACCESSION: MSBNK-Athens_Univ-AU103302
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1033

CH$NAME: Ofloxacin
CH$NAME: 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₀FN₃O₄
CH$EXACT_MASS: 361.1437843
CH$SMILES: CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)CC1
CH$IUPAC: InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
CH$LINK: CAS 82419-36-1
CH$LINK: CHEBI 7731
CH$LINK: KEGG C07321
CH$LINK: PUBCHEM CID:4583
CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4422
CH$LINK: COMPTOX DTXSID3041085

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.163 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 362.1505
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1511
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03xr-0009000000-c860bac72afec56afba3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  261.1024 C17H13N2O+ 3 261.1022 0.81
  262.1056 C16[13]CH13N2O+ 1 262.1061 -2.06
  316.1445 C17H19FN3O2+ 2 316.1456 -3.32
  318.1611 C17H21FN3O2+ 1 318.1612 -0.5
  319.1641 C16[13]CH21FN3O2+ 1 319.1651 -3.21
  320.167 C15[13]C2H21FN3O2+ 1 320.1685 -4.61
  344.1403 C18H19FN3O3+ 1 344.1405 -0.45
  345.1428 C17[13]CH19FN3O3+ 1 345.1444 -4.72
  362.1509 C18H21FN3O4+ 1 362.1511 -0.55
  363.1541 C17[13]CH21FN3O4+ 1 363.155 -2.49
  364.1558 C16[13]C2H21FN3O4+ 1 364.1583 -6.91
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  261.1024 92116 93
  262.1056 12800 12
  316.1445 11452 11
  318.1611 883832 895
  319.1641 144140 146
  320.167 14052 14
  344.1403 30460 30
  345.1428 5552 5
  362.1509 986228 999
  363.1541 164292 166
  364.1558 19400 19
//