Dataset

Demecolcine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01026 contains the MS2 mass spectrum of Demecolcine with the InChIkey NNJPGOLRFBJNIW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3
SMILES CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
InChI Key NNJPGOLRFBJNIW-UHFFFAOYSA-N
Molecular Formula C21H25NO5
Exact Mass 371.173 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-BML01026
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C11250 KEGG Ligand
    HMDB0250401 Human Metabolome Database
    PD014500 ProbesDrugs
    2832 PubChem
    SCHEMBL8160 SureChEMBL
    57559694 PubChem: Thomson Pharma
    demecolcine Atlas
    729376 eMolecules
    10017695 NMRShiftDB
    MCULE-8696777479 Mcule
    139355 Brenda
    The data in this table is sourced from UniChem at EBI.