Dataset

Sumaresinolic acid; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00855 contains the MS2 mass spectrum of Sumaresinolic acid with the InChIkey KLHSKTMVSOWVLD-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)
SMILES CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C(=O)O)C
InChI Key KLHSKTMVSOWVLD-UHFFFAOYSA-N
Molecular Formula C30H48O4
Exact Mass 472.355 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-Washington_State_Univ-BML00855
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PD158859 ProbesDrugs
    70033756 NMRShiftDB
    4660579 PubChem
    The data in this table is sourced from UniChem at EBI.