Spectrum VF-NPL-QEHF026531 for Kynurenine

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
45HCD
NP_UC_2368_p5_H07_4.raw
18
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.8200382860870024
0.5114853960974027
231.0740051269531
[M+Na]+
2.4109897024588447 ppm
-5.571170468670061E-4 Da