Spectrum LU064054 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
167.02656616
N=C1N=C(S)C=2N=CNC2N1

Mass Spectral Metadata

NameValue
MS2
LU064054
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
60
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
3.049 min
0.1% formic acid
methanol
1822689.23877
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.3833310984119807
0.5393210179326999
166.0193
[M-H]-
0.05927021731771955 ppm
9.839999989935677E-6 Da