Dataset

a-Linolenic acid (NMR); LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS001072 contains the MS2 mass spectrum of a-Linolenic acid (NMR) with the InChIkey DTOSIQBPPRVQHS-PDBXOOCHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
SMILES OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
InChI Key DTOSIQBPPRVQHS-PDBXOOCHSA-N
Molecular Formula C18H30O2
Exact Mass 278.225 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-BS001072
Version
Author
Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00132 drugbank
    CHEBI:27432 chebi
    LMFA01030152 lipidmaps
    LNL rcsb_pdb
    CHEMBL8739 chembl
    15282 surechembl
    5280934 pubchem
    0RBV727H71 fdasrs
    LNL pdbe
    PD010226 probes_and_drugs
    101867 brenda
    1413 brenda
    182807 brenda
    182930 brenda
    182931 brenda
    185496 brenda
    188787 brenda
    228720 brenda
    2620 brenda
    265838 brenda
    32469 brenda
    42607 brenda
    4329 brenda
    43935 brenda
    46114 brenda
    5572 brenda
    66964 brenda
    6976 brenda
    90146 brenda
    HMDB0001388 hmdb
    DTXSID7025506 comptox
    NCT00502021 clinicaltrials
    NCT02433977 clinicaltrials
    FDB012462 foodb
    Molport-003-937-817 molport
    4618 drugcentral
    The data in this table is sourced from UniChem at EBI.