Dataset

Cholic acid; LC-ESI-QTOF; MS2; CE 20 ev; [M+Na]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00972 contains the MS2 mass spectrum of Cholic acid with the InChIkey BHQCQFFYRZLCQQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)
SMILES CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
InChI Key BHQCQFFYRZLCQQ-UHFFFAOYSA-N
Molecular Formula C24H40O5
Exact Mass 408.288 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-BML00972
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    303 PubChem
    PD056365 ProbesDrugs
    81-25-4 ACToR
    SCHEMBL171402 SureChEMBL
    777761 eMolecules
    MCULE-9639307076 Mcule
    10007817 NMRShiftDB
    HMDB0249206 Human Metabolome Database
    DIPFAJ CCDC
    The data in this table is sourced from UniChem at EBI.