Dataset

Neosolaniol; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000196 contains the MS2 mass spectrum of Neosolaniol with the InChIkey TVZHDVCTOCZDNE-WVJYZQHISA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19-/m0/s1
SMILES CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI Key TVZHDVCTOCZDNE-WVJYZQHISA-N
Molecular Formula C19H26O8
Exact Mass 382.163 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-AAFC-AC000196
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • [(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-4,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PLZ86LH7A6 FDA SRS
    ZINC000027642641 ZINC
    13818797 PubChem
    PD044463 ProbesDrugs
    70088131 NMRShiftDB
    29539174 eMolecules
    25718245 eMolecules
    J54.419A Nikkaji
    MCULE-9654942913 Mcule
    CHEMBL422680 ChEMBL
    The data in this table is sourced from UniChem at EBI.