Spectrum CCMSLIB00000578029 for ADENOSINE

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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
58-61-7
60961
C10H13N5O4
267.096753896
OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O
InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)
OIRDTQYFTABQOQ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Commercial standard
Q-Exactive Plus
267.097
0
IROA_PLATE_pos_4_B.mzXML
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
positive
0.362062048490298
0.10752308878419878
268.1
[M+H]+
17.61990302116053 ppm
-0.004723895999973138 Da