Spectrum KO003469 for L-3-Methylhistidine

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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/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
JDHILDINMRGULE-LURJTMIESA-N
C7H11N3O2
169.085126592
O=C(O)C(N)CC1=CN=CN1C

Mass Spectral Metadata

NameValue
KO003469
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 M076
169.08513
API3000, Applied Biosystems
LC-ESI-QQ
MS2
30 V
positive
1.7042343894169198
0.4589205107117742
170
[M+H]+
547.6270117646757 ppm
-0.09309659199999487 Da