Dataset

Rauwolscine

This MassBank record with Accession MSBNK-RIKEN-PR305146 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-PR305146
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:42:22.618131
MetadataModified 2024-01-11T20:42:22.773748
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1531132 ChEMBL
48565 ChEBI
730420 eMolecules
86230 BindingDB
ZZZSHG CCDC
MTBLC48565 Metabolights
PD045389 ProbesDrugs
LSM-1614 LINCS
2866 PubChem
549-84-8 ACToR
483-10-3 ACToR
J23.898H Nikkaji
MCULE-4993391700 Mcule
SCHEMBL564022 SureChEMBL
10022931 NMRShiftDB
HMDB0250478 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.