Dataset

Brevianamide A; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000077 contains the MS2 mass spectrum of Brevianamide A with the InChIkey MWOFPQAPILIIPR-DJJZHVJBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H23N3O3/c1-18(2)14-10-19-8-5-9-24(19)17(27)20(14,23-16(19)26)11-21(18)15(25)12-6-3-4-7-13(12)22-21/h3-4,6-7,14,22H,5,8-11H2,1-2H3,(H,23,26)/t14-,19+,20+,21-/m0/s1
SMILES CC1([C@@H]2C[C@@]34CCCN3C(=O)[C@]2(C[C@]15C(=O)C6=CC=CC=C6N5)NC4=O)C
InChI Key MWOFPQAPILIIPR-DJJZHVJBSA-N
Molecular Formula C21H23N3O3
Exact Mass 365.174 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-AC000077
Version
Author
Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (1'R,2R,7'R,9'S)-10',10'-dimethylspiro[1H-indole-2,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2',3,14'-trione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    25163935 PubChem
    70073275 NMRShiftDB
    ZINC000085547449 ZINC
    L2S5E3NBIH FDA SRS
    DTXSID90891803 EPA CompTox Dashboard
    J835.767F Nikkaji
    YUJSUU CCDC
    The data in this table is sourced from UniChem at EBI.