Spectrum DNAAdduct003497 for 1,N6-Benzoquinone-deoxyadenosine

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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
C16H15N5O4
341.11240396
OC=1C=CC2=C(N=C3C=4N=CN(C4N=CN32)C5OC(CO)C(O)C5)C1
InChI=1S/C16H15N5O4/c22-5-12-11(24)4-13(25-12)21-6-17-14-15(21)18-7-20-10-2-1-8(23)3-9(10)19-16(14)20/h1-3,6-7,11-13,22-24H,4-5H2/t11-,12+,13+/m0/s1
MBCUHHVOLCNSQP-YNEHKIRRSA-N

Mass Spectral Metadata

NameValue
ESI-ITFT
LTQ Orbitrap Fusion Tribrid, Thermo Scientfic
hcd
10
C16H15N5O4
2
20231130_DNA-Adduct_CombinedDB.msp
0.6466613478651275
0.9329351196995924
positive
342.119684055
[M+H]+
2.016560379760652 ppm
-6.89905000001545E-4 Da