Dataset

Colchicine; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

This MassBank record with Accession MSBNK-LCSB-LU032806 contains the MS2 mass spectrum of Colchicine with the InChIkey IAKHMKGGTNLKSZ-INIZCTEOSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
SMILES COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O
InChI Key IAKHMKGGTNLKSZ-INIZCTEOSA-N
Molecular Formula C22H25NO6
Exact Mass 399.168 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-LCSB-LU032806
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MetadataPublished 2020-08-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01394 drugbank
    CHEBI:27882 chebi
    LOC rcsb_pdb
    CHEMBL107 chembl
    29374654 surechembl
    8469 surechembl
    6167 pubchem
    7JX9WZ3SJ5 fdasrs
    SML2Y3J35T fdasrs
    LOC - Ideal conformer pdbe
    PD002408 probes_and_drugs
    COLCDH CCDC
    229302 brenda
    229303 brenda
    3334 brenda
    48923 brenda
    8394 brenda
    Molport-001-742-594 molport
    726 drugcentral
    50014846 bindingdb
    The data in this table is sourced from UniChem at EBI.