Spectrum MT000090 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
Natural Product
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
MT000090
2016.01.19 (Created 2009.08.07, modified 2012.10.30)
Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
CC BY-NC-ND
Copyright (C) 2003-2009 Metabolon, Inc.
169.08513
LTQ XL, Thermo Finnigan
LC-ESI-IT
MS2
40
ESI
MLIMS VERSION 5
negative
0.8280108054309171
0.3057590310157125
168.1
[M-H]-
131.76328375960733 ppm
0.02214940799998999 Da