MassBank Record: MSJ00031



 Ofloxacin; LC-ESI-ITFT; MS; Positive; CE 40 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00031
RECORD_TITLE: Ofloxacin; LC-ESI-ITFT; MS; Positive; CE 40 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V AC$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-0090000000-f2f1c9e1a8ce2e1d2d9d PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 58.06577 2118 118 70.06578 1435 80 82.0658 117 7 84.08145 231 13 122.04078 201 11 169.03549 251 14 178.03072 237 13 179.03857 250 14 193.04172 467 26 194.02574 569 32 199.05114 341 19 205.04175 2069 115 219.05744 2438 136 221.07309 3911 217 227.02321 2591 144 233.07312 590 33 245.07316 344 19 247.08881 838 47 255.10134 159 9 261.10451 17965 999 262.10788 2394 133 267.00025 1017 57 268.97954 272 15 270.12484 212 12 273.10457 321 18 283.03165 554 31 301.12336 415 23 318.1626 970 54 362.1526 1985 110 363.15598 368 20 //

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