MassBank Record: AU103303

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Ofloxacin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU103303
RECORD_TITLE: Ofloxacin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 4.203 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$FOCUSED_ION: BASE_PEAK 362.1513 MS$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-0089000000-85a606a8b7027bcd2451 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 205.0404 C10H6FN2O2+ 4 205.0408 -1.89 205.0762 C14H9N2+ 4 205.076 1.09 219.0562 C11H8FN2O2+ 4 219.0564 -0.94 221.0714 C14H9N2O+ 4 221.0709 2.17 233.0716 C12H10FN2O2+ 4 233.0721 -2.12 241.0968 C14H13N2O2+ 4 241.0972 -1.48 247.0869 C16H11N2O+ 4 247.0866 1.17 261.1032 C14H15NO4+ 3 261.0996 13.87 262.1064 C13[13]CH15NO4+ 1 262.1035 11.03 263.1086 C12[13]C2H15NO4+ 1 263.1068 6.95 270.1232 C15H16N3O2+ 5 270.1237 -1.78 273.1023 C18H13N2O+ 3 273.1022 0.1 298.1544 C17H20N3O2+ 3 298.155 -1.92 301.1219 C16H16FN3O2+ 3 301.1221 -0.61 316.1099 C18H17FO4+ 2 316.1105 -1.92 316.1452 C17H19FN3O2+ 2 316.1456 -1.28 317.1482 C16[13]CH19FN3O2+ 1 317.1495 -4.02 318.1614 C17H21FN3O2+ 1 318.1612 0.48 319.1644 C16[13]CH21FN3O2+ 1 319.1651 -2.2 320.1667 C15[13]C2H21FN3O2+ 1 320.1685 -5.74 344.1404 C18H19FN3O3+ 1 344.1405 -0.35 345.1434 C17[13]CH19FN3O3+ 1 345.1444 -2.79 362.151 C18H21FN3O4+ 1 362.1511 -0.14 363.1543 C17[13]CH21FN3O4+ 1 363.155 -1.94 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 205.0404 5316 5 205.0762 6000 6 219.0562 10828 11 221.0714 16656 18 233.0716 18496 20 241.0968 7684 8 247.0869 20588 22 261.1032 910040 999 262.1064 116936 128 263.1086 9552 10 270.1232 10212 11 273.1023 8672 9 298.1544 9696 10 301.1219 6900 7 316.1099 5496 6 316.1452 48704 53 317.1482 9876 10 318.1614 721672 792 319.1644 115264 126 320.1667 11552 12 344.1404 46476 51 345.1434 9900 10 362.151 145332 159 363.1543 30344 33 //