Dataset

CIS-9-OCTADECENOIC ACID BUTYL ESTER; CI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP001790 contains the MS mass spectrum of CIS-9-OCTADECENOIC ACID BUTYL ESTER with the InChIkey WIBFFTLQMKKBLZ-SEYXRHQNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-
SMILES CCCCCCCCC=CCCCCCCCC(=O)OCCCC
InChI Key WIBFFTLQMKKBLZ-SEYXRHQNSA-N
Molecular Formula C22H42O2
Exact Mass 338.318 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-Fac_Eng_Univ_Tokyo-JP001790
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • butyl (Z)-octadec-9-enoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL3183174 ChEMBL
    LMFA07010975 LipidMaps
    DTXSID7027099 EPA CompTox Dashboard
    1-BUTYL OLEATE rxnorm
    J4.353B Nikkaji
    HMDB0062659 Human Metabolome Database
    114738 Brenda
    MTBLC82946 Metabolights
    ZINC000085480590 ZINC
    CB7347032 ChemicalBook
    592963 eMolecules
    16292385 PubChem: Thomson Pharma
    82946 ChEBI
    487I65419Q FDA SRS
    60022208 NMRShiftDB
    SCHEMBL79292 SureChEMBL
    5354342 PubChem
    The data in this table is sourced from UniChem at EBI.