Spectrum VF-NPL-QEHF026533 for Kynurenine

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)
C10H12N2O3
208.08479224399997
O=C(O)C(N)CC(=O)C=1C=CC=CC1N
YGPSJZOEDVAXAB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_UC_2368_p5_H07_6.raw
18
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.276570857306825
0.5459663969140505
247.04794311523443
[M+K]+
547.056280094159 ppm
-0.13514912876553353 Da