Dataset

Andrastin D; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000819 contains the MS2 mass spectrum of Andrastin D with the InChIkey SMUNNMAWNRFDPB-UWWAQUNASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C26H36O5/c1-14-13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-24(17,6)26(21(30)31-8)20(29)15(2)19(28)25(14,26)7/h13,16-17,28H,9-12H2,1-8H3/t16-,17+,23-,24+,25+,26-/m1/s1
SMILES CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)C
InChI Key SMUNNMAWNRFDPB-UWWAQUNASA-N
Molecular Formula C26H36O5
Exact Mass 428.256 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-AAFC-AC000819
Version
Author
Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • methyl (5S,8S,9S,10R,13R,14R)-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-3,15-dioxo-1,2,5,6,7,9-hexahydrocyclopenta[a]phenanthrene-14-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    15877728 PubChem: Thomson Pharma
    DTXSID80894025 EPA CompTox Dashboard
    10477690 PubChem
    80014728 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.