Spectrum DNAAdduct003505 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
341.11240396000005
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
80
C16H15N5O4
2
20231130_DNA-Adduct_CombinedDB.msp
2.042500265977504
0.8870465947999541
positive
342.119684055
[M+H]+
2.0165603799268026 ppm
-6.899050000583884E-4 Da