Spectrum VF-NPL-QTOF006506 for ADENINE

Rating: (*)★(*)★(*)★(*)★(*)☆
  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
GFFGJBXGBJISGV-UHFFFAOYSA-N
C5H5N5
135.05449516000002
N=1C=NC2=C(N=CNC12)N
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
40 V
NP_UC_2746
0.403 minutes
0.4586812275426628
0.25599486729113075
136.0613
[M+H]+
8.563493072811697 ppm
-0.001165160000027754 Da