Spectrum CCMSLIB00005724328 for Kynurenic 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
492-27-3
3845
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
C10H7NO3
189.04259308399998
O=C(O)C1=CC(=O)C=2C=CC=CC2N1
HCZHHEIFKROPDY-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
189.043
1
f.kellogglab/AHR/AHR7.mzXML;
MS2
GNPS-LIBRARY
JKellogg, Kellogg, kellogglab
positive
1.2019150761693331
0.5470151247017551
190.049
[M+H]+
8.224636804028117 ppm
-0.0015630839999687396 Da