Dataset

Berberine

This MassBank record with Accession MSBNK-Fiocruz-FIO01092 contains the MS2 mass spectrum of Berberine with the InChIkey YBHILYKTIRIUTE-UHFFFAOYSA-N.

Chemical Info

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-FIO01092
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:35:04.703114
MetadataModified 2025-02-09T13:16:03.583595
MetadataPublished 2020-06-10
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.