Spectrum FiehnHILIC000471 for Lamivudine

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
C8H11N3O3S
JTEGQNOMFQHVDC-NKWVEPMBSA-N
229.05211221199997
N=C1N=C(O)N(C=C1)C2OC(SC2)CO
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+/m0/s1

Mass Spectral Metadata

NameValue
531
M + 0
positive
HCD (NCE 20-30-40%)
3.404317
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.13283868486124215
0.06826557995277004
230.059
[M+H]+
4.704062870705363 ppm
-0.0010822119999716051 Da