Spectrum CCMSLIB00005464312 for METHYLTHIOADENOSINE

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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
2457-80-9
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
C11H15N5O3S
297.08956034
OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC
WUUGFSXJNOTRMR-IOSLPCCCSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
297.09
1
MSV000084495/peak/mzXML/GNPS00006_H3_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
0.7979404759205121
0.2193598834180005
298.097
[M+H]+
1.7790853313237633 ppm
-5.303400000116198E-4 Da