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Ofloxacin; LC-ESI-ITFT; MS; Positive
Mass Spectrum
Chemical Structure
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RECORD_TITLE: Ofloxacin; LC-ESI-ITFT; MS; Positive
DATE: 2016.01.19 (2014.07.24)
AUTHORS: CASMI2013 organizers
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_16 MS1 data, retention time = 3.7 min

CH$NAME: Ofloxacin CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C18H20FN3O4 CH$EXACT_MASS: 361.14378 CH$SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O CH$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$LINK: CHEMSPIDER 4422 CH$LINK: PUBCHEM CID:4583 CH$LINK: INCHIKEY GSDSWSVVBLHKDQ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3041085
AC$INSTRUMENT: Dionex U3000 and Exactive Orbitrap (Thermofisher Scientific) AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: MASS_ACCURACY 10 ppm AC$CHROMATOGRAPHY: COLUMN_NAME L-column 2 ODS AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 5 min, a linear increase from 10% to 100% B 5 to 10 min, hold at 100% B and 10 to 15 min, equilibration at 10% B AC$CHROMATOGRAPHY: FLOW_RATE 0.2 mL/min AC$CHROMATOGRAPHY: SOLVENT methanol containing 2 mM formate (A)/water containing 2 mM formate (B)
PK$SPLASH: splash10-03di-0009000000-0370f4af7e6b36d72266 PK$NUM_PEAK: 3 PK$PEAK: m/z int. 149.02405 1432 56 362.15266 25650 999 363.15611 2957 115 //