Dataset

Roquefortine A; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000553 contains the MS2 mass spectrum of Roquefortine A with the InChIkey GJSSYQDXZLZOLR-QMHBMSAFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15+,17+,18+/m0/s1
SMILES C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C
InChI Key GJSSYQDXZLZOLR-QMHBMSAFSA-N
Molecular Formula C18H22N2O2
Exact Mass 298.168 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-AC000553
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Author
Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • [(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    101286186 PubChem
    J14.043K Nikkaji
    The data in this table is sourced from UniChem at EBI.