Dataset

alpha-Estradiol; LC-APPI-QQ; MS2; CE:30 V; [M-H2O+H]+

This MassBank record with Accession MSBNK-PFOS_research_group-FFF00114 contains the MS2 mass spectrum of alpha-Estradiol with the InChIkey VOXZDWNPVJITMN-AWDGRILASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1
SMILES Oc(c4)cc(C3)c(c4)C(C2)C(C3)C(C1)C(C)(C2)C(O)C1
InChI Key VOXZDWNPVJITMN-AWDGRILASA-N
Molecular Formula C18H24O2
Exact Mass 272.178 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-FFF00114
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MetadataPublished 2016-01-19
Related Molecule
  • (17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    14093738 surechembl
    6432565 pubchem
    The data in this table is sourced from UniChem at EBI.