Dataset

9-HODE; LC-ESI-QTOF; MS2; CE: 30.0; R=N/A; [M-H]-

This MassBank record with Accession MSBNK-ISAS_Dortmund-IA000378 contains the MS2 mass spectrum of 9-HODE with the InChIkey NPDSHTNEKLQQIJ-ZJHFMPGASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+
SMILES CCCCC\C=C/C=C/C(O)CCCCCCCC(O)=O
InChI Key NPDSHTNEKLQQIJ-ZJHFMPGASA-N
Molecular Formula C18H32O3
Exact Mass 296.235 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-ISAS_Dortmund-IA000378
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MetadataPublished 2018-11-21
Related Molecule
  • (10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1077284 ChEMBL
    68946 ChEBI
    LMFA02000151 LipidMaps
    50389675 BindingDB
    5282944 PubChem
    PD020956 ProbesDrugs
    80024935 NMRShiftDB
    72651 ChEBI
    14751551 PubChem: Thomson Pharma
    1935237 eMolecules
    J365.920H Nikkaji
    HMDB0062652 Human Metabolome Database
    171734 Brenda
    MTBLC68946 Metabolights
    MTBLC72651 Metabolights
    SCHEMBL122671 SureChEMBL
    The data in this table is sourced from UniChem at EBI.