Spectrum KO008900 for Carnosine

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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/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
CQOVPNPJLQNMDC-ZETCQYMHSA-N
C9H14N4O3
226.10659030799997
O=C(O)C(N=C(O)CCN)CC1=CN=CN1

Mass Spectral Metadata

NameValue
KO008900
2011.12.05 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
226.10659
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS3
0.60/0.50
LC/MSD Trap Control and Data Analysis
positive
227/156
[M+H]+
0.7453543756438014
0.3237032924045464
156.0
[M+H]+
455862.56607692287 ppm
-71.11456030799997 Da