Dataset

9-HOTrE; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]-

This MassBank record with Accession MSBNK-ISAS_Dortmund-IA000047 contains the MS2 mass spectrum of 9-HOTrE with the InChIkey RIGGEAZDTKMXSI-CUHSZNQNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+
SMILES CC\C=C/C\C=C/C=C/C(O)CCCCCCCC(O)=O
InChI Key RIGGEAZDTKMXSI-CUHSZNQNSA-N
Molecular Formula C18H30O3
Exact Mass 294.219 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-IA000047
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MetadataPublished 2018-11-21
Related Molecule
  • (10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    72625 ChEBI
    15468224 PubChem: Thomson Pharma
    10447175 PubChem
    SCHEMBL2282257 SureChEMBL
    MTBLC72625 Metabolights
    The data in this table is sourced from UniChem at EBI.