Spectrum DNAAdduct004264 for N2-Ethyl-guanine

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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
C7H9N5O
179.080709908
O=C1NC(=NC=2NC=NC12)NCC
InChI=1S/C7H9N5O/c1-2-8-7-11-5-4(6(13)12-7)9-3-10-5/h3H,2H2,1H3,(H3,8,9,10,11,12,13)
LFCHIGIKBKLZIS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI-ITFT
LTQ Orbitrap Fusion Tribrid, Thermo Scientfic
hcd
90
C7H9N5O1
2
20231130_DNA-Adduct_CombinedDB.msp
2.1627923161985905
0.9392887684278007
positive
180.087989955
[M+H]+
3.8311994050769225 ppm
-6.899529999770948E-4 Da