Dataset

Roquefortine L; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000816 contains the MS2 mass spectrum of Roquefortine L with the InChIkey JKXUAFUJOVITSU-OQLLNIDSSA-N.

Chemical Information

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-AC000816
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MetadataPublished 2017-07-07
Related Molecule
  • (4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione
    • 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.