Dataset

Roquefortine L

This MassBank record with Accession MSBNK-AAFC-AC000815 contains the MS2 mass spectrum of Roquefortine L with the InChIkey JKXUAFUJOVITSU-OQLLNIDSSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H21N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+
SMILES CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1=[N+](C5=CC=CC=C25)[O-]
InChI Key JKXUAFUJOVITSU-OQLLNIDSSA-N
Molecular Formula C22H21N5O3
Exact Mass 403.164 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-AAFC-AC000815
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:22:21.241391
MetadataModified 2024-01-11T09:22:21.385560
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
91820590 PubChem
DTXSID00894027 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.