Spectrum LU064006 for 6-Thioguanine

Rating: (*)★(*)★(*)★(*)★(*)★

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
LU064006
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
MS2
ESI
HCD
90
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
6695958
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
2.3479483680510986
0.7046231288870219
168.0338
[M+H]+
4.381023341577745 ppm
-7.361599999740065E-4 Da