Dataset

Roquefortine H

This MassBank record with Accession MSBNK-AAFC-AC000812 contains the MS2 mass spectrum of Roquefortine H with the InChIkey IOMOQUZQAXSJJI-MOLGQSPVSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C28H33N5O3/c1-7-26(3,4)28-14-22-23(35)30-21(12-18-15-32(16-29-18)27(5,6)13-17(2)34)24(36)33(22)25(28)31-20-11-9-8-10-19(20)28/h7-12,15-16,22,25,31H,1,13-14H2,2-6H3,(H,30,35)/b21-12-/t22-,25+,28-/m1/s1
SMILES CC(=O)CC(C)(C)N1C=C(N=C1)/C=C\2/C(=O)N3[C@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2
InChI Key IOMOQUZQAXSJJI-MOLGQSPVSA-N
Molecular Formula C28H33N5O3
Exact Mass 487.258 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-AC000812
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:26:56.179237
MetadataModified 2024-01-11T09:26:56.349240
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J2.872.108K Nikkaji
102041046 PubChem
The data in this table is sourced from UniChem at EBI.