Dataset

Heneicosanoic acid; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003933 contains the MS2 mass spectrum of Heneicosanoic acid with the InChIkey CKDDRHZIAZRDBW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
SMILES C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
InChI Key CKDDRHZIAZRDBW-UHFFFAOYSA-N
Molecular Formula C21H42O2
Exact Mass 326.318 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003933
Version
Author
Maintainer
Language
MetadataPublished 2017-12-01
Related Molecule
  • henicosanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:39248 chebi
    LMFA01010021 lipidmaps
    87K rcsb_pdb
    CHEMBL1172909 chembl
    63618 surechembl
    16898 pubchem
    NRY04FUK8H fdasrs
    PD061171 probes_and_drugs
    YIBVEL CCDC
    HMDB0002345 hmdb
    Molport-003-935-581 molport
    The data in this table is sourced from UniChem at EBI.