Dataset

Estrone sulfate; LC-ESI-QTOF; MS2; 40 V

This MassBank record with Accession MSBNK-BAFG-CSL23111010713 contains the MS2 mass spectrum of Estrone sulfate with the InChIkey JKKFKPJIXZFSSB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)
SMILES CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
InChI Key JKKFKPJIXZFSSB-UHFFFAOYSA-N
Molecular Formula C18H22O5S
Exact Mass 350.119 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL23111010713
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MetadataPublished 2023-11-10
Related Molecule
  • (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) hydrogen sulfate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    12920398 surechembl
    699 pubchem
    4748 gtopdb
    4749 gtopdb
    PD074876 probes_and_drugs
    HMDB0249412 hmdb
    The data in this table is sourced from UniChem at EBI.