Spectrum DNAAdduct004502 for N2-Carboxyethyl-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
C8H9N5O3
223.07053914799997
O=C(O)CCNC1=NC=2NC=NC2C(=O)N1
InChI=1S/C8H9N5O3/c14-4(15)1-2-9-8-12-6-5(7(16)13-8)10-3-11-6/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13,16)
YZCXVKUKFVUGHM-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
2
ESI-ITFT
LTQ Orbitrap Fusion Tribrid, Thermo Scientfic
hcd
40
C8H9N5O3
20231130_DNA-Adduct_CombinedDB.msp
0.8419937140067764
0.7664157070621865
positive
224.077819215
[M+H]+
3.0789883727815406 ppm
-6.899329999612291E-4 Da