Dataset

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

This MassBank record with Accession MSBNK-AAFC-AC000808 contains the MS2 mass spectrum of Roquefortine D with the InChIkey IQVNREJWRXOHEO-UHFFFAOYSA-N.

Chemical Information

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-AC000808
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • 4-(1H-imidazol-5-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-6697037046 Mcule
    J999.022D Nikkaji
    DTXSID40894026 EPA CompTox Dashboard
    70011981 NMRShiftDB
    36554273 eMolecules
    15386782 PubChem
    29909627 eMolecules
    The data in this table is sourced from UniChem at EBI.