Spectrum OUF00082 for 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
Natural Product
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
C11H15N5O3S
297.08956034000005
OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)CSC

Mass Spectral Metadata

NameValue
OUF00082
2016.01.19 (Created 2010.05.20, modified 2013.04.24)
Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
CC BY-SA
The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
297.08956
Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
GC-EI-TOF
MS1
1 ml/min
200 C
85-500
CP-SIL 8 CB LOW BLEED/MS
230 C
80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
2801.016
1034.275 sec
250 C
ChromaTOF ver. 2.32 (LECO)
positive
4.091730801975257
0.7506332668225306