Dataset

Estrone-3-sulfate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-

This MassBank record with Accession MSBNK-CASMI_2016-SM832651 contains the MS2 mass spectrum of Estrone-3-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(CCC4=CC(OS(O)(=O)=O)=CC=C34)C1CCC2=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 https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-CASMI_2016-SM832651
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MetadataPublished 2016-12-12
Related Molecule
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    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.