Dataset

Rhoeadine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR301689 contains the MS2 mass spectrum of Rhoeadine with the InChIkey XRBIHOLQAKITPP-SBHAEUEKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1
SMILES CO[C@H]1O[C@H]2[C@H](N(C)CCC3=CC4=C(OCO4)C=C23)C2=C1C1=C(OCO1)C=C2
InChI Key XRBIHOLQAKITPP-SBHAEUEKSA-N
Molecular Formula C21H21NO6
Exact Mass 383.400 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-PR301689
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MetadataPublished 2019-03-28
Related Molecule
  • (1R,14R,24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    8836 ChEBI
    J7.900F Nikkaji
    9Q9C65WH3B FDA SRS
    CB5435166 ChemicalBook
    DTXSID10181652 EPA CompTox Dashboard
    C09619 KEGG Ligand
    ZINC000030726952 ZINC
    MTBLC8836 Metabolights
    SCHEMBL673349 SureChEMBL
    197775 PubChem
    57560050 PubChem: Thomson Pharma
    2718-25-4 ACToR
    60032647 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.