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
Language
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
    46114 Brenda
    CB9666441 ChemicalBook
    J5.773H Nikkaji
    4618 DrugCentral
    LMFA01030152 LipidMaps
    DTXSID7025506 EPA CompTox Dashboard
    LSM-42939 LINCS
    HY-N0728 MedChemExpress
    LINOLENIC ACID rxnorm
    LINOLENATE rxnorm
    228720 Brenda
    50240347 BindingDB
    1049 Guide to Pharmacology
    LNL PDBe
    C06427 KEGG Ligand
    DB00132 DrugBank
    CHEMBL8739 ChEMBL
    27432 ChEBI
    6976 Brenda
    5572 Brenda
    90146 Brenda
    42607 Brenda
    1413 Brenda
    2620 Brenda
    101867 Brenda
    66964 Brenda
    HMDB0001388 Human Metabolome Database
    CB2112323 ChemicalBook
    32469 Brenda
    ZINC000003802189 ZINC
    PA449384 PharmGKB
    MTBLC27432 Metabolights
    4329 Brenda
    43935 Brenda
    SCHEMBL15282 SureChEMBL
    0RBV727H71 FDA SRS
    PD010226 ProbesDrugs
    60018784 NMRShiftDB
    14750830 PubChem: Thomson Pharma
    5280934 PubChem
    524832 eMolecules
    The data in this table is sourced from UniChem at EBI.