Dataset

Lagochilin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]-

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA04498 contains the MS2 mass spectrum of Lagochilin with the InChIkey XYPPDQHBNJURHU-SSLRCSEFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20+/m1/s1
SMILES C[C@@H]1CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@]12CCC(CO)(CCO)O2
InChI Key XYPPDQHBNJURHU-SSLRCSEFSA-N
Molecular Formula C20H36O5
Exact Mass 356.507 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-NGA04498
Version
Author
Maintainer
Language
MetadataPublished 2018-04-04
Related Molecule
  • (1R,2S,4aS,5S,6R)-5'-(2-hydroxyethyl)-1,5'-bis(hydroxymethyl)-1,4a,6-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL4749155 chembl
    23010489 pubchem
    Molport-004-905-173 molport
    The data in this table is sourced from UniChem at EBI.