Spectrum VF-NPL-QEHF028070 for ADENINE

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

Mass Spectral Metadata

NameValue
45HCD
NP_UC_2746_p10_B05_9.raw
10
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.0787793733196913
0.2490985448779367
134.0472106933594
[M-H]-
0.06316163222330044 ppm
-8.466640622373234E-6 Da