Spectrum MSJ00032 for Ofloxacin

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
Non-Natural Product
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)
GSDSWSVVBLHKDQ-UHFFFAOYSA-N
C18H20FN3O4
361.14378434
O=C(O)C1=CN2C3=C(OCC2C)C(=C(F)C=C3C1=O)N4CCN(C)CC4

Mass Spectral Metadata

NameValue
MSJ00032
2016.01.19 (Created 2014.07.24)
CASMI2013 organizers
CC BY-SA
Mass Spectrometry Society of Japan
CASMI2013 Challenge_16 MS1 data, retention time = 3.7 min
361.14378
Dionex U3000 and Exactive Orbitrap (Thermofisher Scientific)
LC-ESI-ITFT
MS1
ESI
10 ppm
L-column 2 ODS
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
0.2 mL/min
methanol containing 2 mM formate
water containing 2 mM formate
positive
0.5081711585966978
0.4625573223951221