Dataset

Bergenin; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303542 contains the MS2 mass spectrum of Bergenin with the InChIkey YWJXCIXBAKGUKZ-HJJNZUOJSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1
SMILES COC1=C(O)C=C2C(=O)O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3C2=C1O
InChI Key YWJXCIXBAKGUKZ-HJJNZUOJSA-N
Molecular Formula C14H16O9
Exact Mass 328.273 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR303542
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PD001569 ProbesDrugs
    60023985 NMRShiftDB
    66065 PubChem
    16086732 PubChem: Thomson Pharma
    108032-11-7 ACToR
    L84RBE4IDC FDA SRS
    1936067 eMolecules
    ZINC000004046820 ZINC
    CB1771811 ChemicalBook
    MTBLC69499 Metabolights
    MCULE-6446812002 Mcule
    SCHEMBL893721 SureChEMBL
    CHEMBL273019 ChEMBL
    C09919 KEGG Ligand
    HY-N0017 MedChemExpress
    69499 ChEBI
    MCULE-4906787678 Mcule
    50349518 BindingDB
    J475.124H Nikkaji
    BIBGUQ CCDC
    DTXSID4048141 EPA CompTox Dashboard
    Bergenin-(Cuscutin) Selleck
    The data in this table is sourced from UniChem at EBI.