Dataset

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

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA00474 contains the MS2 mass spectrum of Lagochilin with the InChIkey FMNYIIOAJSNXSS-ZLEPDKQGSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H36O5.H2O/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;1H2/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.O
InChI Key FMNYIIOAJSNXSS-ZLEPDKQGSA-N
Molecular Formula C20H38O6
Exact Mass 374.522 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-NGA00474
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Author
Maintainer
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MetadataPublished 2018-04-04
Related Molecule
  • (1R,2S,4aS,5R,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;hydrate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    139291847 pubchem
    The data in this table is sourced from UniChem at EBI.