Dataset

Aspidocarpine

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00082 contains the MS2 mass spectrum of Aspidocarpine with the InChIkey CITPXCNSMZMNIW-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H30N2O3/c1-4-21-9-5-12-23-13-11-22(20(21)23)15-6-7-16(27-3)19(26)18(15)24(14(2)25)17(22)8-10-21/h6-7,17,20,26H,4-5,8-13H2,1-3H3
SMILES CCC12CCCN3C1C4(CC3)C(CC2)N(C5=C4C=CC(=C5O)OC)C(=O)C
InChI Key CITPXCNSMZMNIW-UHFFFAOYSA-N
Molecular Formula C22H30N2O3
Exact Mass 370.226 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00082
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:29:00.082787
MetadataModified 2024-01-11T22:29:00.274387
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1317059 ChEMBL
60063995 NMRShiftDB
632854 PubChem
LSM-4502 LINCS
93923 ChEBI
MTBLC93923 Metabolights
The data in this table is sourced from UniChem at EBI.