Spectrum MoNA024216 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
208.084792244
O=C(O)C(N)CC(=O)C=1C=CC=CC1N

Mass Spectral Metadata

NameValue
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C10H12N2O3
208.0
208.08479
IROA_DB_for_mona_filtered_exported_addedInfo.msp
negative
1.4510509782026708
0.3515880130922408
207.07749
[M-H]-
0.1267351656482678 ppm
-2.6243999997177525E-5 Da