Spectrum CCMSLIB00005720505 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
ESI
Commercial
qTof
189.043
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
2.3274229800671495
0.532658372099136
190.05
[M+H]+
2.9628203102550104 ppm
-5.630839999639647E-4 Da