Dataset

Decanoic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003869 contains the MS2 mass spectrum of Decanoic acid with the InChIkey GHVNFZFCNZKVNT-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
SMILES 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]
InChI Key GHVNFZFCNZKVNT-UHFFFAOYSA-N
Molecular Formula C10H20O2
Exact Mass 172.146 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-BS003869
Version
Author
Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • decanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    50239187 BindingDB
    DECANOIC ACID rxnorm
    HY-W015309 MedChemExpress
    2551 Brenda
    DTXSID9021554 EPA CompTox Dashboard
    LMFA01010010 LipidMaps
    ZINC000001529229 ZINC
    5532 Guide to Pharmacology
    J2.575E Nikkaji
    ISEPEB CCDC
    135373094 PubChem
    30813 ChEBI
    DB03600 DrugBank
    CHEMBL107498 ChEMBL
    C01571 KEGG Ligand
    DKA PDBe
    MTBLC30813 Metabolights
    SCHEMBL20553507 SureChEMBL
    HMDB0000511 Human Metabolome Database
    15864 Brenda
    121938 Brenda
    136899 Brenda
    121933 Brenda
    4921 Brenda
    121936 Brenda
    124336 Brenda
    CB1669961 ChemicalBook
    MCULE-3914949169 Mcule
    2969 PubChem
    10008813 NMRShiftDB
    SCHEMBL2682 SureChEMBL
    488851 eMolecules
    52627-73-3 ACToR
    PD006780 ProbesDrugs
    334-48-5 ACToR
    4G9EDB6V73 FDA SRS
    15171203 PubChem: Thomson Pharma
    The data in this table is sourced from UniChem at EBI.