Dataset

Elaidic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N104526_9CB7 contains the MS2 mass spectrum of Elaidic acid with the InChIkey ZQPPMHVWECSIRJ-MDZDMXLPSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
SMILES CCCCCCCC\C=C\CCCCCCCC(O)=O
InChI Key ZQPPMHVWECSIRJ-MDZDMXLPSA-N
Molecular Formula C18H34O2
Exact Mass 282.256 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_N104526_9CB7
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MetadataPublished 2022-04-09
Related Molecule
  • (E)-octadec-9-enoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    637517 PubChem
    PD006866 ProbesDrugs
    4837010H8C FDA SRS
    2027-47-6 ACToR
    14820103 PubChem: Thomson Pharma
    112-79-8 ACToR
    112-80-1 ACToR
    26764-26-1 ACToR
    509308 eMolecules
    5674 Brenda
    ZINC000008217338 ZINC
    HMDB0000573 Human Metabolome Database
    125587 Brenda
    121937 Brenda
    56551 Brenda
    MTBLC27997 Metabolights
    SCHEMBL6693 SureChEMBL
    10016910 NMRShiftDB
    CB0432241 ChemicalBook
    J10.103F Nikkaji
    J199.825K Nikkaji
    JAZCET CCDC
    50250904 BindingDB
    LMFA01030073 LipidMaps
    DTXSID8058619 EPA CompTox Dashboard
    29983 Brenda
    HY-113016 MedChemExpress
    CHEMBL460657 ChEMBL
    27997 ChEBI
    DB04224 DrugBank
    C01712 KEGG Ligand
    ELA PDBe
    The data in this table is sourced from UniChem at EBI.