Dataset

Tridecanoic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003881 contains the MS2 mass spectrum of Tridecanoic acid with the InChIkey SZHOJFHSIKHZHA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
SMILES 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]
InChI Key SZHOJFHSIKHZHA-UHFFFAOYSA-N
Molecular Formula C13H26O2
Exact Mass 214.193 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-BS003881
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • tridecanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HMDB0000910 Human Metabolome Database
    CB7763238 ChemicalBook
    30483 Brenda
    137289 Brenda
    MTBLC45919 Metabolights
    SCHEMBL22778 SureChEMBL
    12530 PubChem
    60018530 NMRShiftDB
    PD007999 ProbesDrugs
    45919 ChEBI
    14822523 PubChem: Thomson Pharma
    638-53-9 ACToR
    68002-90-4 ACToR
    68990-37-4 ACToR
    19936LIY2V FDA SRS
    CHEMBL107874 ChEMBL
    DB02448 DrugBank
    TDA PDBe
    C17076 KEGG Ligand
    TRDECA CCDC
    HY-Y1718 MedChemExpress
    J1.715I Nikkaji
    LMFA01010013 LipidMaps
    ZINC000001628119 ZINC
    50511038 BindingDB
    DTXSID4021684 EPA CompTox Dashboard
    532680 eMolecules
    The data in this table is sourced from UniChem at EBI.