Dataset

Rauwolscine

This MassBank record with Accession MSBNK-RIKEN-PR305141 contains the MS2 mass spectrum of Rauwolscine with the InChIkey BLGXFZZNTVWLAY-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3
SMILES COC(=O)C1C(O)CCC2CN3CCC4=C(NC5=CC=CC=C45)C3CC12
InChI Key BLGXFZZNTVWLAY-UHFFFAOYSA-N
Molecular Formula C21H26N2O3
Exact Mass 354.450 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-PR305141
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:42:01.431009
MetadataModified 2024-01-11T20:42:01.609914
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MTBLC48565 Metabolights
SCHEMBL564022 SureChEMBL
MCULE-4993391700 Mcule
10022931 NMRShiftDB
LSM-1614 LINCS
549-84-8 ACToR
483-10-3 ACToR
2866 PubChem
PD045389 ProbesDrugs
730420 eMolecules
CHEMBL1531132 ChEMBL
48565 ChEBI
86230 BindingDB
J23.898H Nikkaji
HMDB0250478 Human Metabolome Database
ZZZSHG CCDC
The data in this table is sourced from UniChem at EBI.