Dataset

Roemerine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA00894 contains the MS2 mass spectrum of Roemerine with the InChIkey JCTYWRARKVGOBK-CQSZACIVSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1
SMILES CN1CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3
InChI Key JCTYWRARKVGOBK-CQSZACIVSA-N
Molecular Formula C18H17NO2
Exact Mass 279.342 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_NPDepo-NGA00894
Version
Author
Maintainer
Language
MetadataPublished 2018-04-04
Related Molecule
  • (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:187105 chebi
    CHEMBL483825 chembl
    17906539 surechembl
    30047645 surechembl
    119204 pubchem
    PD163998 probes_and_drugs
    85077 brenda
    Molport-001-728-098 molport
    50306886 bindingdb
    The data in this table is sourced from UniChem at EBI.