Dataset

Boldine; LC-ESI-QTOF; MS; NEGATIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML80831 contains the MS mass spectrum of Boldine with the InChIkey LZJRNLRASBVRRX-ZDUSSCGKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
SMILES CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O
InChI Key LZJRNLRASBVRRX-ZDUSSCGKSA-N
Molecular Formula C19H21NO4
Exact Mass 327.147 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML80831
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HY-N6973 MedChemExpress
    50202318 BindingDB
    ZINC000000135449 ZINC
    J312.540H Nikkaji
    3148 ChEBI
    CB2167570 ChemicalBook
    CHEMBL388342 ChEMBL
    C09365 KEGG Ligand
    16183941 PubChem: Thomson Pharma
    PD017294 ProbesDrugs
    SCHEMBL177550 SureChEMBL
    LSM-2047 LINCS
    8I91GE2769 FDA SRS
    1123008 eMolecules
    10154 PubChem
    MCULE-6617451493 Mcule
    DTXSID40883394 EPA CompTox Dashboard
    60004206 NMRShiftDB
    MTBLC3148 Metabolights
    23564 Brenda
    The data in this table is sourced from UniChem at EBI.