Dataset

Gemfibrozil; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-

This MassBank record with Accession MSBNK-UFZ-UF407754 contains the MS2 mass spectrum of Gemfibrozil with the InChIkey HEMJJKBWTPKOJG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
SMILES CC1=CC(OCCCC(C)(C)C(O)=O)=C(C)C=C1
InChI Key HEMJJKBWTPKOJG-UHFFFAOYSA-N
Molecular Formula C15H22O3
Exact Mass 250.157 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UFZ-UF407754
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MetadataPublished 2017-01-05
Related Molecule
  • 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01241 drugbank
    CHEBI:5296 chebi
    4TX rcsb_pdb
    CHEMBL457 chembl
    29398115 surechembl
    4813 surechembl
    3463 pubchem
    Q8X02027X3 fdasrs
    3439 gtopdb
    PD002321 probes_and_drugs
    XAPVOA CCDC
    6087 brenda
    HMDB0015371 hmdb
    377193 bindingdb
    50075558 bindingdb
    50075770 bindingdb
    50340505 bindingdb
    50340518 bindingdb
    50340528 bindingdb
    50386609 bindingdb
    50386619 bindingdb
    50389019 bindingdb
    50389028 bindingdb
    50524528 bindingdb
    50524531 bindingdb
    50662207 bindingdb
    50739114 bindingdb
    50756348 bindingdb
    50772591 bindingdb
    50773271 bindingdb
    50773959 bindingdb
    50874427 bindingdb
    50874454 bindingdb
    50877487 bindingdb
    50877517 bindingdb
    50969628 bindingdb
    50969629 bindingdb
    50969630 bindingdb
    51420455 bindingdb
    51436806 bindingdb
    51436823 bindingdb
    51530245 bindingdb
    Molport-001-794-413 molport
    1285 drugcentral
    The data in this table is sourced from UniChem at EBI.