Spectrum MoNA024349 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
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C9H14N4O3
226.0
226.10658999999998
IROA_DB_for_mona_filtered_exported_addedInfo.msp
negative
1.9403774054960996
0.4631353953900245
225.09929
[M-H]-
0.10798790160155865 ppm
-2.4307999979100714E-5 Da