MassBank Record: MSJ00033



 Ofloxacin; LC-ESI-QQ; MS2; [M+H]+; CE 20 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00033
RECORD_TITLE: Ofloxacin; LC-ESI-QQ; MS2; [M+H]+; CE 20 V
DATE: 2016.01.19 (2014.07.24)
AUTHORS: , CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_16 MS2 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$INSTRUMENT: Acquity UPLC and a Xevo TQ (Waters) AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V AC$MASS_SPECTROMETRY: IONIZATION ESI 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)
MS$FOCUSED_ION: PRECURSOR_M/Z 362.15215 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-02t9-0029000000-3b84ed4e6dd24267cf5d PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 261 10972258 338 316 1442372 44 318 32411782 999 344 1178702 36 362 7251942 224 //

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