Dataset

Thymine; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P100404_FB57 contains the MS2 mass spectrum of Thymine with the InChIkey RWQNBRDOKXIBIV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
SMILES CC1=CNC(=O)NC1=O
InChI Key RWQNBRDOKXIBIV-UHFFFAOYSA-N
Molecular Formula C5H6N2O2
Exact Mass 126.043 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_P100404_FB57
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MetadataPublished 2021-12-15
Related Molecule
  • 5-methyl-1H-pyrimidine-2,4-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB03462 drugbank
    CHEBI:17821 chebi
    TDR rcsb_pdb
    CHEMBL993 chembl
    15496760 surechembl
    16356870 surechembl
    2322416 surechembl
    4152636 surechembl
    5235 surechembl
    1135 pubchem
    QR26YLT7LT fdasrs
    4581 gtopdb
    PD007511 probes_and_drugs
    THYMIN CCDC
    10547 brenda
    253588 brenda
    438 brenda
    HMDB0000262 hmdb
    Molport-001-766-701 molport
    Molport-016-728-797 molport
    50134397 bindingdb
    The data in this table is sourced from UniChem at EBI.