Spectrum MoNA015942 for O6-CM-dG

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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
C12H15N5O6
325.1022332
O=C(O)COC1=NC(=N)NC2=C1N=CN2C3OC(CO)C(O)C3
InChI=1S/C12H15N5O6/c13-12-15-10-9(11(16-12)22-3-8(20)21)14-4-17(10)7-1-5(19)6(2-18)23-7/h4-7,18-19H,1-3H2,(H,20,21)(H2,13,15,16)
LQMSDHNRPMNYLK-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
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
C12H15N5O6
325.10235
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
90% (nominal)
N2
HCD
ESI
120000
300 C
TUR-UMN-009_O6-CM-dG_HCD_90.txt
positive
0.615893380833529
0.88854632624487
326.10963
[M+H]+
1.7576911176139427 ppm
-5.732000000193693E-4 Da