Spectrum LU084051 for Nalidixic acid

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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
InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
MHWLWQUZZRMNGJ-UHFFFAOYSA-N
C12H12N2O3
232.08479224399997
O=C(O)C1=CN(C2=NC(=CC=C2C1=O)C)CC

Mass Spectral Metadata

NameValue
3352971.119629
loess on assigned fragments and MS1
LU084051
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
232.0848
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
15
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
14.140 min
0.1% formic acid
methanol
Peaks with additional N2/O included
RMassBank 2.99.2
negative
0.799331555556632
0.576595835613807
231.0775
[M-H]-
0.07029676188293274 ppm
-1.624399999400339E-5 Da