Dataset

(+)-Chelidonine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR300882 contains the MS2 mass spectrum of (+)-Chelidonine with the InChIkey GHKISGDRQRSCII-ZOCIIQOWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1
SMILES CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6
InChI Key GHKISGDRQRSCII-ZOCIIQOWSA-N
Molecular Formula C20H19NO5
Exact Mass 353.126 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-PR300882
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MetadataPublished 2019-03-28
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    16807750 PubChem: Thomson Pharma
    14876357 PubChem: Thomson Pharma
    197810 PubChem
    60026149 NMRShiftDB
    476-32-4 ACToR
    8K7EK8446J FDA SRS
    LSM-2715 LINCS
    SCHEMBL563820 SureChEMBL
    PD078837 ProbesDrugs
    1935779 eMolecules
    MTBLC31389 Metabolights
    174640 Brenda
    DTXSID10878474 EPA CompTox Dashboard
    CB8347796 ChemicalBook
    ZINC000030727894 ZINC
    50480259 BindingDB
    CB4502931 ChemicalBook
    HY-N2369 MedChemExpress
    VIGFEW CCDC
    MCULE-9582795993 Mcule
    J5.974I Nikkaji
    4UDG3LY0GT FDA SRS
    CHEMBL496867 ChEMBL
    31389 ChEBI
    C12242 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.