Dataset

Roquefortine D

This MassBank record with Accession MSBNK-AAFC-AC000807 contains the MS2 mass spectrum of Roquefortine D with the InChIkey IQVNREJWRXOHEO-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H25N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-8,11-12,16-17,20,26H,1,9-10H2,2-3H3,(H,23,24)(H,25,28)
SMILES CC(C)(C=C)C12CC3C(=O)NC(C(=O)N3C1NC4=CC=CC=C24)CC5=CN=CN5
InChI Key IQVNREJWRXOHEO-UHFFFAOYSA-N
Molecular Formula C22H25N5O2
Exact Mass 391.201 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-AC000807
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:24:33.784956
MetadataModified 2024-01-11T09:24:33.954305
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID40894026 EPA CompTox Dashboard
MCULE-6697037046 Mcule
70011981 NMRShiftDB
36554273 eMolecules
15386782 PubChem
J999.022D Nikkaji
29909627 eMolecules
The data in this table is sourced from UniChem at EBI.