Dataset

Etoposide; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303932 contains the MS2 mass spectrum of Etoposide with the InChIkey VJJPUSNTGOMMGY-MRVIYFEKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
SMILES COC1=CC(=CC(OC)=C1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)C2=CC3=C(OCO3)C=C12
InChI Key VJJPUSNTGOMMGY-MRVIYFEKSA-N
Molecular Formula C29H32O13
Exact Mass 588.562 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-PR303932
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00773 drugbank
    CHEBI:4911 chebi
    EVP rcsb_pdb
    CHEMBL44657 chembl
    29653657 surechembl
    4259 surechembl
    36462 pubchem
    6PLQ3CP4P3 fdasrs
    EVP pdbe
    PD003202 probes_and_drugs
    LEZREO CCDC
    147647 brenda
    153455 brenda
    154445 brenda
    182403 brenda
    21602 brenda
    229441 brenda
    229442 brenda
    49045 brenda
    774 brenda
    92457 brenda
    98367 brenda
    HMDB0014911 hmdb
    Molport-006-069-121 molport
    1112 drugcentral
    50127140 bindingdb
    The data in this table is sourced from UniChem at EBI.