Dataset

Iso-gamma-fagarine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA02954 contains the MS2 mass spectrum of Iso-gamma-fagarine with the InChIkey VNBUMBNLPGLBML-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H11NO3/c1-14-11-8(4-3-5-10(11)16-2)12(15)9-6-7-17-13(9)14/h3-7H,1-2H3
SMILES COc1cccc2c(=O)c3ccoc3n(C)c12
InChI Key VNBUMBNLPGLBML-UHFFFAOYSA-N
Molecular Formula C13H11NO3
Exact Mass 229.238 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_NPDepo-NGA02954
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MetadataPublished 2018-04-04
Related Molecule
  • 8-methoxy-9-methylfuro[2,3-b]quinolin-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-6909756080 Mcule
    60075023 NMRShiftDB
    927945 PubChem
    4783987 eMolecules
    CHEMBL447997 ChEMBL
    J1.070.270D Nikkaji
    ZINC000000517887 ZINC
    The data in this table is sourced from UniChem at EBI.