Spectrum VF-NPL-LTQ007555 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
35
NP_UC_2368_p05_H07_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
209.01573042436078
M-H
9273.054120977793 ppm
1.9382141803608022 Da