Spectrum CCMSLIB00005464154 for 1-METHYL-L-HISTIDINE

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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
332-80-9
InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
C7H11N3O2
169.085126592
O=C(O)C(N)CC=1N=CN(C1)C
BRMWTNUJHUMWMS-LURJTMIESA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
169.085
1
MSV000084479/peak/mzXML/GNPS00005_D6_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
1.8937092265849718
0.5244398439393587
192.074
[M+Na]+
4.6679508937975545 ppm
-8.965919999752714E-4 Da