Dataset

(-)-B-Hydrastine

This MassBank record with Accession MSBNK-RIKEN-PR301198 contains the MS2 mass spectrum of (-)-B-Hydrastine with the InChIkey JZUTXVTYJDCMDU-MOPGFXCFSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1
SMILES COC1=C(OC)C2=C(C=C1)[C@H](OC2=O)[C@@H]1N(C)CCC2=CC3=C(OCO3)C=C12
InChI Key JZUTXVTYJDCMDU-MOPGFXCFSA-N
Molecular Formula C21H21NO6
Exact Mass 383.400 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-PR301198
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:49:25.743096
MetadataModified 2025-02-09T18:22:35.630132
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
539046 eMolecules
60026189 NMRShiftDB
PD001632 ProbesDrugs
197835 PubChem
LSM-2035 LINCS
15078547 PubChem: Thomson Pharma
8890V3217X FDA SRS
SCHEMBL337253 SureChEMBL
ZINC000019972672 ZINC
144205 Brenda
MTBLC69919 Metabolights
J9.349A Nikkaji
50027777 BindingDB
DTXSID9025409 EPA CompTox Dashboard
69919 ChEBI
HY-B0927 MedChemExpress
WABTIC CCDC
CHEMBL1256919 ChEMBL
The data in this table is sourced from UniChem at EBI.