Spectrum MoNA041083 for 3-Methylhistidine (v7)

Rating: (*)★(*)★(*)★(*)★(*)★

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
JDHILDINMRGULE-LURJTMIESA-N
C7H11N3O2
169.085126592
O=C(O)C(N)CC1=CN=CN1C
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

Mass Spectral Metadata

NameValue
[M+H]+
C7H11N3O2
169
169.08513
MS2
HCD (NCE 20-30-40%)
LC-ESI-QFT
Thermo Q Exactive Plus
0.433
Waters ACQUITY UPLC HSS T3 (2.1 x 50 mm; 1.8 µm)
"DB#: LIMeX-LIB-RPLC-POS-ID1001"
Tomas Cajka, Jiri Hricko, Lucie Ridl Kulhava, Michaela Paucova, Michaela Novakova
Tomas Cajka (Institute of Physiology of the Czech Academy of Sciences, Prague)
LIMeX-LIB-RPLC-POS-ID1001_v7.msp
positive
1.7291605448789047
0.5772079701993906
170.0922
5.271211731071109 ppm
-8.965920000036931E-4 Da