Dataset

alpha-Cyclopiazonic acid; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000050 contains the MS2 mass spectrum of alpha-Cyclopiazonic acid with the InChIkey SZINUGQCTHLQAZ-DQYPLSBCSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1
SMILES CC(=O)C1=C([C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O
InChI Key SZINUGQCTHLQAZ-DQYPLSBCSA-N
Molecular Formula C20H20N2O3
Exact Mass 336.147 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-AC000050
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (2R,3S,9R)-5-acetyl-4-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:22450 chebi
    CHEMBL480627 chembl
    15049041 surechembl
    29766832 surechembl
    54682463 pubchem
    X9TLY4580Z fdasrs
    PD021832 probes_and_drugs
    Molport-003-983-745 molport
    50453613 bindingdb
    The data in this table is sourced from UniChem at EBI.