Dataset

Chenodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N102209_FB57 contains the MS2 mass spectrum of Chenodeoxycholic acid with the InChIkey RUDATBOHQWOJDD-BSWAIDMHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
InChI Key RUDATBOHQWOJDD-BSWAIDMHSA-N
Molecular Formula C24H40O4
Exact Mass 392.293 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-Antwerp_Univ-METOX_N102209_FB57
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MetadataPublished 2022-04-07
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB06777 drugbank
    CHEBI:16755 chebi
    LMST04010032 lipidmaps
    JN3 rcsb_pdb
    CHEMBL240597 chembl
    25055 surechembl
    10133 pubchem
    0GEI24LG0J fdasrs
    PD009233 probes_and_drugs
    CHNOCH CCDC
    115470 brenda
    1277 brenda
    13131 brenda
    133946 brenda
    229261 brenda
    229262 brenda
    257532 brenda
    2727 brenda
    30592 brenda
    HMDB0000518 hmdb
    39190 bindingdb
    39199 bindingdb
    39269 bindingdb
    50239727 bindingdb
    50301603 bindingdb
    50353441 bindingdb
    50454579 bindingdb
    50454581 bindingdb
    50454582 bindingdb
    50454593 bindingdb
    50500620 bindingdb
    50515788 bindingdb
    50636196 bindingdb
    50636200 bindingdb
    50703551 bindingdb
    50706546 bindingdb
    50737947 bindingdb
    50739718 bindingdb
    50747738 bindingdb
    50795911 bindingdb
    50806450 bindingdb
    50826517 bindingdb
    50829819 bindingdb
    50829821 bindingdb
    50837937 bindingdb
    50839179 bindingdb
    50864663 bindingdb
    50864665 bindingdb
    50875391 bindingdb
    50904089 bindingdb
    50935757 bindingdb
    50947242 bindingdb
    50947247 bindingdb
    51003131 bindingdb
    51024010 bindingdb
    51086304 bindingdb
    51249586 bindingdb
    51265095 bindingdb
    51265096 bindingdb
    51323139 bindingdb
    51360729 bindingdb
    51360739 bindingdb
    55059 bindingdb
    582294 bindingdb
    584395 bindingdb
    588204 bindingdb
    693144 bindingdb
    Molport-001-794-647 molport
    4361 drugcentral
    The data in this table is sourced from UniChem at EBI.