Spectrum KO002221 for N-Acetylhistidine

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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
KBOJOGQFRVVWBH-ZETCQYMHSA-N
InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1
C8H11N3O3
197.080041212
O=C(O)C(N=C(O)C)CC1=CN=CN1

Mass Spectral Metadata

NameValue
KO002221
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID A073
197.08004
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
positive
1.6046054765035205
0.4293063968667411
198
[M+H]+
444.5010707070598 ppm
-0.08801121199999784 Da