Spectrum MoNA031330 for 7-Me-Gua

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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
O=C1C=2N=CNC2NC(=N)N1C
InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)
RFLVMTUMFYRZCB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
CC BY 4.0
Jingshu Guo PhD, Peter Villalta PhD, Scott Walmsley PhD, Masonic Cancer Center, Univ. Of Minnesota and Marcus Cooke PhD, Anthony DeCaprio PhD, Anamary Tarifa PhD, Florida Int. Univ.
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
165.06505
Synthetic standard
Orbitrap Fusion, Thermo Scientific.
ESI-FT
MS2
0.5 uL/min
50000
N2
CID
ESI
120000
AND-UPX-006_7-Me-Gua_CID_0.txt
positive
0.0
NaN
166.07233
[M+H]+
4.214091534671184 ppm
-6.998439999961192E-4 Da