Dataset

6-Mercaptopurine; LC-ESI-Q; MS; POS; 15 V, 30 V

This MassBank record with Accession MSBNK-Waters-WA002765 contains the MS mass spectrum of 6-Mercaptopurine with the InChIkey GLVAUDGFNGKCSF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
SMILES C1=NC2=C(N1)C(=S)N=CN2
InChI Key GLVAUDGFNGKCSF-UHFFFAOYSA-N
Molecular Formula C5H4N4S
Exact Mass 152.016 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002765
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01033 drugbank
    CHEBI:2208 chebi
    CHEBI:50667 chebi
    CHEBI:94796 chebi
    PM6 rcsb_pdb
    CHEMBL1425 chembl
    12683725 surechembl
    29684795 surechembl
    3893 surechembl
    3895 surechembl
    5545602 surechembl
    8843 surechembl
    8844 surechembl
    667490 pubchem
    PKK6MUZ20G fdasrs
    7226 gtopdb
    PD001869 probes_and_drugs
    RAKSIG CCDC
    105221 brenda
    105222 brenda
    112781 brenda
    12401 brenda
    1345 brenda
    157386 brenda
    183049 brenda
    30171 brenda
    46631 brenda
    PM6 pdbe
    HMDB0015167 hmdb
    DTXSID0020810 comptox
    Molport-001-783-696 molport
    Molport-001-815-626 molport
    Molport-003-665-491 molport
    Molport-003-846-751 molport
    Molport-006-167-688 molport
    50423778 bindingdb
    The data in this table is sourced from UniChem at EBI.