MassBank Record: MSJ00030



 Ofloxacin; LC-ESI-ITFT; MS; Positive; CE 20 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00030
RECORD_TITLE: Ofloxacin; LC-ESI-ITFT; MS; Positive; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V AC$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: splash10-02t9-5119000000-4b2d5bb992ab6e793c4f PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 55.05485 1377 60 65.03922 1830 80 67.05487 1964 86 69.03413 1302 57 69.07052 4040 176 79.05487 3852 168 81.07052 4768 208 91.05488 1859 81 95.0498 2644 115 95.08618 1616 70 97.06544 4327 188 149.024 3284 143 197.5857 4203 183 225.04389 2586 113 261.10446 2474 108 299.06294 1640 71 318.16252 22934 999 319.16586 3708 162 362.15249 16428 716 363.15588 2814 123 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)