Dataset

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

This MassBank record with Accession MSBNK-BS-BS003994 contains the MS2 mass spectrum of Palmitoleic acid with the InChIkey SECPZKHBENQXJG-FPLPWBNLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
SMILES C(C(C(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])[H])([H])([H])[H]
InChI Key SECPZKHBENQXJG-FPLPWBNLSA-N
Molecular Formula C16H30O2
Exact Mass 254.225 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-BS003994
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (Z)-hexadec-9-enoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    445638 PubChem
    60018902 NMRShiftDB
    PD019634 ProbesDrugs
    14847829 PubChem: Thomson Pharma
    373-49-9 ACToR
    209B6YPZ4I FDA SRS
    530342 eMolecules
    2281 Brenda
    175474 Brenda
    202565 Brenda
    52810 Brenda
    5594 Brenda
    104114 Brenda
    DB04257 DrugBank
    48914 Brenda
    HMDB0003229 Human Metabolome Database
    CB1384985 ChemicalBook
    ZINC000008221009 ZINC
    MTBLC28716 Metabolights
    SCHEMBL33310 SureChEMBL
    50269531 BindingDB
    DTXSID0041197 EPA CompTox Dashboard
    LMFA01030056 LipidMaps
    5547 Guide to Pharmacology
    J12.503B Nikkaji
    HY-W011873 MedChemExpress
    202739 Brenda
    28716 ChEBI
    C08362 KEGG Ligand
    PAM PDBe
    CHEMBL453509 ChEMBL
    The data in this table is sourced from UniChem at EBI.