Dataset

Estriol; LC-APPI-QQ; MS2; CE:40 V; [M-2H2O+H]+

This MassBank record with Accession MSBNK-PFOS_research_group-FFF00133 contains the MS2 mass spectrum of Estriol with the InChIkey PROQIPRRNZUXQM-SBZGPEHISA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18?/m1/s1
SMILES Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C(O)1
InChI Key PROQIPRRNZUXQM-SBZGPEHISA-N
Molecular Formula C18H24O3
Exact Mass 288.173 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-PFOS_research_group-FFF00133
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Author
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MetadataPublished 2016-01-19
Related Molecule
  • (16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    13970720 surechembl
    6432479 pubchem
    The data in this table is sourced from UniChem at EBI.