Dataset

Berberine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV

This MassBank record with Accession MSBNK-Fiocruz-FIO01089 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 COc(c5)c(OC)c(c4)c(c5)cc([n+1]34)c(c1)c(CC3)cc(O2)c(OC2)1
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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO01089
Version
Author
Maintainer
Language
MetadataPublished 2020-06-10
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
    2353 PubChem
    PD006954 ProbesDrugs
    0I8Y3P32UF FDA SRS
    14777746 PubChem: Thomson Pharma
    LSM-6553 LINCS
    2086-83-1 ACToR
    PA165860812 PharmGKB
    SCHEMBL25632 SureChEMBL
    739223 eMolecules
    HMDB0003409 Human Metabolome Database
    MTBLC16118 Metabolights
    16118 Rhea
    ZINC000003779067 ZINC
    CB2319032 ChemicalBook
    20112709 NMRShiftDB
    MCULE-8261808830 Mcule
    CHEMBL295124 ChEMBL
    16118 ChEBI
    C00757 KEGG Ligand
    DB04115 DrugBank
    BER PDBe
    UCACUW CCDC
    J7.320B Nikkaji
    DTXSID9043857 EPA CompTox Dashboard
    BERBERINE SULFATE clinicaltrials
    BERBERINE HYDROCHLORIDE clinicaltrials
    BERBERINE CHLORIDE clinicaltrials
    BERBERINE clinicaltrials
    BERBERINE rxnorm
    HY-N0716 MedChemExpress
    50203126 BindingDB
    45222 Brenda
    The data in this table is sourced from UniChem at EBI.