Spectrum LU064001 for 6-Thioguanine

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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
InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
WYWHKKSPHMUBEB-UHFFFAOYSA-N
C5H5N5S
167.02656616000002
N=C1N=C(S)C=2N=CNC2N1

Mass Spectral Metadata

NameValue
MS2
LU064001
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
167.0266
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
ESI
HCD
15
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
3.077 min
0.1% formic acid
methanol
5100665
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
0.26923673802759335
0.16728619100341807
168.0338
[M+H]+
4.381023341746888 ppm
-7.361600000024282E-4 Da