Dataset

Ethylrhoeagenine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR301730 contains the MS2 mass spectrum of Ethylrhoeagenine with the InChIkey RKBDCPZCGRWNMP-SJBKTWHCSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H23NO6/c1-3-24-22-18-13(4-5-15-21(18)28-11-25-15)19-20(29-22)14-9-17-16(26-10-27-17)8-12(14)6-7-23(19)2/h4-5,8-9,19-20,22H,3,6-7,10-11H2,1-2H3/t19-,20-,22+/m1/s1
SMILES CCO[C@H]1O[C@H]2[C@H](N(C)CCC3=CC4=C(OCO4)C=C23)C2=C1C1=C(OCO1)C=C2
InChI Key RKBDCPZCGRWNMP-SJBKTWHCSA-N
Molecular Formula C22H23NO6
Exact Mass 397.427 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-PR301730
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MetadataPublished 2019-03-28
Related Molecule
  • (1R,14R,24S)-24-ethoxy-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
    17751008 PubChem
    2650-36-4 ACToR
    DTXSID00590815 EPA CompTox Dashboard
    ZINC000079669833 ZINC
    J1.359.355H Nikkaji
    The data in this table is sourced from UniChem at EBI.