Dataset

Etoposide; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303933 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-PR303933
Version
Author
Maintainer
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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
    PD003202 ProbesDrugs
    6PLQ3CP4P3 FDA SRS
    etoposide Atlas
    LSM-6348 LINCS
    121471-01-0 ACToR
    Etopophos Selleck
    14935915 PubChem: Thomson Pharma
    14886949 PubChem: Thomson Pharma
    36462 PubChem
    32278021 eMolecules
    537894 eMolecules
    ZINC000003938684 ZINC
    PA449552 PharmGKB
    98367 Brenda
    21602 Brenda
    154445 Brenda
    153455 Brenda
    49045 Brenda
    92457 Brenda
    774 Brenda
    147647 Brenda
    HMDB0014911 Human Metabolome Database
    etoposide DailyMed
    SCHEMBL4259 SureChEMBL
    CHEMBL44657 ChEMBL
    DB00773 DrugBank
    12013288 PubChem: Drugs of the Future
    C01576 KEGG Ligand
    EVP PDBe
    SAM001246880 NIH Clinical Collection
    4911 ChEBI
    6815 Guide to Pharmacology
    J3.178J Nikkaji
    LEZREO CCDC
    229441 Brenda
    ETOPOSIDE DailyMed
    TOPOSAR rxnorm
    ETOPOSIDE rxnorm
    50127140 BindingDB
    TOPOSAR clinicaltrials
    ETOPOSIDE clinicaltrials
    VP-16-213 clinicaltrials
    NSC-141540 clinicaltrials
    VEPESID clinicaltrials
    HY-13629 MedChemExpress
    229442 Brenda
    1112 DrugCentral
    The data in this table is sourced from UniChem at EBI.