Dataset

Celestolide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU244701 contains the MS2 mass spectrum of Celestolide with the InChIkey IKTHMQYJOWTSJO-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3
SMILES CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C
InChI Key IKTHMQYJOWTSJO-UHFFFAOYSA-N
Molecular Formula C17H24O
Exact Mass 244.183 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-Athens_Univ-AU244701
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Author
Maintainer
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MetadataPublished 2019-04-05
Related Molecule
  • 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL3188960 ChEMBL
    TANSIK CCDC
    172483 ChEBI
    J13.559C Nikkaji
    DTXSID9044536 EPA CompTox Dashboard
    MCULE-7921984241 Mcule
    CB5406038 ChemicalBook
    61585 PubChem
    ZINC000003881431 ZINC
    HMDB0031867 Human Metabolome Database
    E1HM68Q21P FDA SRS
    16387700 PubChem: Thomson Pharma
    SCHEMBL112943 SureChEMBL
    13171-00-1 ACToR
    929931 eMolecules
    The data in this table is sourced from UniChem at EBI.