Dataset

testolactone; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA03100 contains the MS2 mass spectrum of testolactone with the InChIkey BPEWUONYVDABNZ-WFZCBACDSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1
SMILES C[C@]12CCC3C(CCC4=CC(=O)C=C[C@@]43C)C1CCC(=O)O2
InChI Key BPEWUONYVDABNZ-WFZCBACDSA-N
Molecular Formula C19H24O3
Exact Mass 300.401 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-RIKEN_NPDepo-NGA03100
Version
Author
Maintainer
Language
MetadataPublished 2018-04-04
Related Molecule
  • (10aR,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL99370 chembl
    44331102 pubchem
    50014325 bindingdb
    The data in this table is sourced from UniChem at EBI.