Dataset

THE; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU121401 contains the MS2 mass spectrum of THE with the InChIkey SYGWGHVTLUBCEM-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3
SMILES CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C)O
InChI Key SYGWGHVTLUBCEM-UHFFFAOYSA-N
Molecular Formula C21H32O5
Exact Mass 364.225 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-Athens_Univ-AU121401
Version
Author
Maintainer
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MetadataPublished 2016-02-21
Related Molecule
  • 3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    191022 ChEBI
    PD126222 ProbesDrugs
    SCHEMBL1184193 SureChEMBL
    MCULE-2724373078 Mcule
    618110 PubChem
    HMDB0248161 Human Metabolome Database
    ZZZFLS CCDC
    The data in this table is sourced from UniChem at EBI.