Dataset

Karakoline; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR301177 contains the MS2 mass spectrum of Karakoline with the InChIkey HKQZUYOVMYOFIT-VHNBHZRZSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1
SMILES CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14
InChI Key HKQZUYOVMYOFIT-VHNBHZRZSA-N
Molecular Formula C22H35NO4
Exact Mass 377.525 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR301177
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • (1S,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C08693 KEGG Ligand
    6113 ChEBI
    MTBLC6113 Metabolights
    CB3986952 ChemicalBook
    441742 PubChem
    39089-30-0 ACToR
    The data in this table is sourced from UniChem at EBI.