Spectrum PS067504 for 5'-Deoxy-5'-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
297.089
C11H15N5O3S
297.08956034
OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC
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
WUUGFSXJNOTRMR-IOSLPCCCSA-N

Mass Spectral Metadata

NameValue
PS067504
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
40
Q
CENTROID
[M+H]+
MS2
positive
1.074418413121601
0.5996443337254935
298.3
[M+H]+
678.7450888368077 ppm
0.20246966000001976 Da