Spectrum PT100400 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
267.24
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)/t4-,6-,7-,10-/m1/s1
OIRDTQYFTABQOQ-KQYNXXCUSA-N

Mass Spectral Metadata

NameValue
PT100400
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
120 C
Q
Q
LOW-ENERGY CID
Ramp 5-45 V
TOF
Continuum
CH3CN/H2O
3.0 kV
23.0 V
[M+H]+
MS2
positive
0.5484165524787125
0.7911978406024605
ESI
268.10455
[M+H]+
0.6486126400257395 ppm
-1.7389599997841287E-4 Da