Spectrum LU103753 for 2,3-Quinolinedicarboxylic 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/C11H7NO4/c13-10(14)7-5-6-3-1-2-4-8(6)12-9(7)11(15)16/h1-5H,(H,13,14)(H,15,16)
YHUVMHKAHWKQBI-UHFFFAOYSA-N
C11H7NO4
217.037507704
O=C(O)C1=NC=2C=CC=CC2C=C1C(=O)O

Mass Spectral Metadata

NameValue
LU103753
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
217.0375
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
45
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
12.181 min
0.1% formic acid
methanol
208047.9974365
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
0.7540436223166048
0.6863600836203654
216.0302
[M-H]-
0.14675725897769595 ppm
-3.1704000008403455E-5 Da