Dataset

Boldine

This MassBank record with Accession MSBNK-RIKEN-PR301098 contains the MS2 mass spectrum of Boldine with the InChIkey LZJRNLRASBVRRX-ZDUSSCGKSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
SMILES COC1=C(O)C=C2C[C@@H]3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34
InChI Key LZJRNLRASBVRRX-ZDUSSCGKSA-N
Molecular Formula C19H21NO4
Exact Mass 327.380 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-PR301098
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:41:41.143218
MetadataModified 2024-01-11T20:41:41.312223
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
HY-N6973 MedChemExpress
50202318 BindingDB
ZINC000000135449 ZINC
J312.540H Nikkaji
3148 ChEBI
CB2167570 ChemicalBook
CHEMBL388342 ChEMBL
C09365 KEGG Ligand
16183941 PubChem: Thomson Pharma
PD017294 ProbesDrugs
SCHEMBL177550 SureChEMBL
LSM-2047 LINCS
8I91GE2769 FDA SRS
1123008 eMolecules
10154 PubChem
MCULE-6617451493 Mcule
DTXSID40883394 EPA CompTox Dashboard
60004206 NMRShiftDB
MTBLC3148 Metabolights
23564 Brenda
The data in this table is sourced from UniChem at EBI.