Dataset

Estrone; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01004 contains the MS2 mass spectrum of Estrone with the InChIkey DNXHEGUUPJUMQT-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
SMILES CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
InChI Key DNXHEGUUPJUMQT-UHFFFAOYSA-N
Molecular Formula C18H22O2
Exact Mass 270.162 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML01004
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Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:95131 chebi
    CHEMBL756 chembl
    157262 surechembl
    29621709 surechembl
    698 pubchem
    2818 gtopdb
    PD055329 probes_and_drugs
    ESTRON CCDC
    Molport-001-832-299 molport
    The data in this table is sourced from UniChem at EBI.