Dataset

Undecanoic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

This MassBank record with Accession MSBNK-Keio_Univ-KO001984 contains the MS2 mass spectrum of Undecanoic acid with the InChIkey ZDPHROOEEOARMN-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
SMILES CCCCCCCCCCC(O)=O
InChI Key ZDPHROOEEOARMN-UHFFFAOYSA-N
Molecular Formula C11H22O2
Exact Mass 186.162 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-Keio_Univ-KO001984
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MetadataPublished 2016-01-19
Related Molecule
  • undecanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    8180 PubChem
    60018536 NMRShiftDB
    PD048355 ProbesDrugs
    14794149 PubChem: Thomson Pharma
    138ON3IIQG FDA SRS
    112-37-8 ACToR
    DB16857 DrugBank
    485127 eMolecules
    SCHEMBL9266 SureChEMBL
    16009 Brenda
    HMDB0000947 Human Metabolome Database
    137290 Brenda
    MTBLC32368 Metabolights
    8206 Brenda
    CB1290921 ChemicalBook
    11A PDBe
    C17715 KEGG Ligand
    32368 ChEBI
    CHEMBL108030 ChEMBL
    HY-W004282 MedChemExpress
    5533 Guide to Pharmacology
    LMFA01010011 LipidMaps
    DTXSID8021690 EPA CompTox Dashboard
    ZINC000001586297 ZINC
    ZZZNYY CCDC
    MCULE-5110587542 Mcule
    50511006 BindingDB
    J1.993C Nikkaji
    UNDECANOATE clinicaltrials
    The data in this table is sourced from UniChem at EBI.