Spectrum MoNA015944 for N6-Me-Adenosine

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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
C11H15N5O4
281.11240396
OCC1OC(N2C=NC=3C(=NC=NC32)NC)C(O)C1O
InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)
VQAYFKKCNSOZKM-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
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
C11H15N5O4
281.11243
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
10% (nominal)
N2
CID
ESI
120000
300 C
OLI-NCU-001_N6-Me-Adenosine_CID_10.txt
positive
0.0
NaN
282.11971
[M+H]+
2.353469029147706 ppm
-6.639599999971324E-4 Da