Dataset

Solanine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00245 contains the MS2 mass spectrum of Solanine with the InChIkey ZGVSETXHNHBTRK-NPQOSWHTSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1
SMILES [C@@H](O1)(O[C@H](C9)CC[C@@](C)(C9=8)[C@]([C@](CC8)([H])4)(CC[C@]([C@]57[H])([C@]([H])4C[C@]([H])(N(C6)[C@]([H])([C@H]7C)CC[C@@H]6C)5)C)[H])[C@H](O[C@@H]([C@@H]3O)O[C@H]([C@@H]([C@@H](O)3)O)C)[C@@H](O[C@@H]([C@@H]2O)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H](O)[C@H]1CO
InChI Key ZGVSETXHNHBTRK-NPQOSWHTSA-N
Molecular Formula C45H73NO15
Exact Mass 867.498 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00245
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MetadataPublished 2016-01-19
Related Molecule
  • (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,10R,11S,14S,15R,16S,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    442984 PubChem
    C10820 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.