Spectrum KO009016 for Kynurenine

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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
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
YGPSJZOEDVAXAB-QMMMGPOBSA-N
C10H12N2O3
208.08479224399997
O=C(O)C(N)CC(=O)C=1C=CC=CC1N

Mass Spectral Metadata

NameValue
KO009016
2011.05.10 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID K004
208.08479
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS2
0.65
LC/MSD Trap Control and Data Analysis
positive
0.7092155305305095
0.18129124740484248
209
[M+H]+
443.83848803813834 ppm
-0.0927622439999709 Da