Dataset

Linoelaidic acid; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003985 contains the MS mass spectrum of Linoelaidic acid with the InChIkey OYHQOLUKZRVURQ-AVQMFFATSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+
SMILES 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]
InChI Key OYHQOLUKZRVURQ-AVQMFFATSA-N
Molecular Formula C18H32O2
Exact Mass 280.240 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-BS003985
Version
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (9E,12E)-octadeca-9,12-dienoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    5282457 PubChem
    60019242 NMRShiftDB
    15467371 PubChem: Thomson Pharma
    60-33-3 ACToR
    PD020553 ProbesDrugs
    969902 eMolecules
    ZINC000003802188 ZINC
    125586 Brenda
    HMDB0006270 Human Metabolome Database
    DTXSID50897508 EPA CompTox Dashboard
    143013 Brenda
    109345 Brenda
    MTBLC75108 Metabolights
    75108 ChEBI
    SCHEMBL120856 SureChEMBL
    CHEMBL93204 ChEMBL
    LMFA01030123 LipidMaps
    SCHEMBL18133791 SureChEMBL
    95231 Brenda
    J294.477D Nikkaji
    J12.231I Nikkaji
    220312 Brenda
    7552P0K6PN FDA SRS
    The data in this table is sourced from UniChem at EBI.