MassBank MassBank Search Contents Download

MassBank Record: MSBNK-MSSJ-MSJ00031

Ofloxacin; LC-ESI-ITFT; MS; Positive; CE 40 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MSSJ-MSJ00031
RECORD_TITLE: Ofloxacin; LC-ESI-ITFT; MS; Positive; CE 40 V
DATE: 2016.01.19 (Created 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$CHROMATOGRAPHY: SOLVENT A methanol containing 2 mM formate
AC$CHROMATOGRAPHY: SOLVENT B water containing 2 mM formate

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
//

system version 2.2.5
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo