Spectrum VF-NPL-QTOF008271 for L-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
YGPSJZOEDVAXAB-QMMMGPOBSA-N
C10H12N2O3
208.084792244
O=C(O)C(N)CC(=O)C=1C=CC=CC1N
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)/t8-/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
10 V
120_120
0.7435 minutes
2.6562900274221564
0.7106807981177677
207.0775
[M-H]-
0.07844406090678659 ppm
-1.6244000022425098E-5 Da