Spectrum LU090302 for Lamivudine

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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/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m1/s1
JTEGQNOMFQHVDC-RQJHMYQMSA-N
C8H11N3O3S
229.05211221199997
N=C1N=C(O)N(C=C1)C2OC(SC2)CO

Mass Spectral Metadata

NameValue
LU090302
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
229.0521
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
30
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
3.365 min
0.1% formic acid
methanol
3085173.84375
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
0.13461754548113739
0.1942120652822814
230.0594
[M+H]+
2.965373290369037 ppm
-6.822119999583265E-4 Da