Dataset

Berberine; LC-ESI-QQ; MS2; CE:30 eV; M+

This MassBank record with Accession MSBNK-IPB_Halle-PB001481 contains the MS2 mass spectrum of Berberine with the InChIkey YBHILYKTIRIUTE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
SMILES COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC
InChI Key YBHILYKTIRIUTE-UHFFFAOYSA-N
Molecular Formula [C20H18NO4]+
Exact Mass 336.124 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-IPB_Halle-PB001481
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB04115 drugbank
    CHEBI:16118 chebi
    BER rcsb_pdb
    CHEMBL295124 chembl
    25632 surechembl
    29354144 surechembl
    30153843 surechembl
    2353 pubchem
    0I8Y3P32UF fdasrs
    BER pdbe
    11353 gtopdb
    PD006954 probes_and_drugs
    UCACUW CCDC
    1612 brenda
    45222 brenda
    HMDB0003409 hmdb
    Molport-002-507-191 molport
    50203126 bindingdb
    The data in this table is sourced from UniChem at EBI.