Dataset

Bupirimate; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU258505 contains the MS2 mass spectrum of Bupirimate with the InChIkey DSKJPMWIHSOYEA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)
SMILES CCCCC1=C(C)N=C(NCC)N=C1OS(=O)(=O)N(C)C
InChI Key DSKJPMWIHSOYEA-UHFFFAOYSA-N
Molecular Formula C13H24N4O3S
Exact Mass 316.157 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-Athens_Univ-AU258505
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MetadataPublished 2019-05-29
Related Molecule
  • [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    38884 PubChem
    41483-43-6 ACToR
    SCHEMBL22961 SureChEMBL
    16741499 PubChem: Thomson Pharma
    MCJ121RIOI FDA SRS
    509602 eMolecules
    81952 ChEBI
    C18776 KEGG Ligand
    J15.826G Nikkaji
    HMDB0249442 Human Metabolome Database
    CHEMBL3183902 ChEMBL
    ZINC000002006737 ZINC
    DTXSID6041688 EPA CompTox Dashboard
    CB0310530 ChemicalBook
    The data in this table is sourced from UniChem at EBI.