Dataset

Cephaeline; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR300734 contains the MS2 mass spectrum of Cephaeline with the InChIkey DTGZHCFJNDAHEN-OZEXIGSWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
SMILES CC[C@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]1NCCC2=CC(O)=C(OC)C=C12
InChI Key DTGZHCFJNDAHEN-OZEXIGSWSA-N
Molecular Formula C28H38N2O4
Exact Mass 466.622 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-PR300734
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • (1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:3533 chebi
    K16 rcsb_pdb
    CHEMBL255708 chembl
    181711 surechembl
    29380707 surechembl
    442195 pubchem
    QA971541A1 fdasrs
    PD043693 probes_and_drugs
    8923 brenda
    K16 pdbe
    Molport-001-742-665 molport
    50478475 bindingdb
    The data in this table is sourced from UniChem at EBI.