Spectrum MoNA016093 for 7-MeG

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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
C6H7N5O
165.065059844
N=C1N=C(O)C2=C(N=CN2C)N1
InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)
FZWGECJQACGGTI-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
Jingshu Guo PhD, Peter Villalta PhD, Scott Walmsley PhD, Masonic Cancer Center, Univ. Of Minnesota
CC BY 4.0
Masonic Cancer Center, University of Minnesota
Development of a DNA-adductome database, NIEHS: 1R03ES03118801 (PI: Guo, J.
Guo J, Turesky RJ, et al., Chem. Res. Toxicol. 33, 852-854. [PMID: 32223224]
consensus spectrum
DNA adduct
C6H7N5O
165.06485
Synthetic standard
Orbitrap Fusion, Thermo Scientific.
ESI-FT
2.2 kV
MS2
0.5 uL/min
nanospray inlet
acetonitrile-water (1:1) with 0.05% formic acid
50000
20% (nominal)
N2
CID
ESI
120000
300 C
VAN-GUX-004_7-MeG_CID_20.txt
positive
0.0
NaN
166.07213
[M+H]+
5.418392598461636 ppm
-8.998440000027585E-4 Da