Dataset

Soyasaponin Ba; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR304309 contains the MS2 mass spectrum of Soyasaponin Ba with the InChIkey WFRQIKSNAYYUJZ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C48H78O19/c1-43(2)16-22-21-8-9-26-45(4)12-11-28(46(5,20-51)25(45)10-13-48(26,7)47(21,6)15-14-44(22,3)27(52)17-43)64-42-38(34(58)33(57)36(65-42)39(60)61)67-41-37(32(56)30(54)24(19-50)63-41)66-40-35(59)31(55)29(53)23(18-49)62-40/h8,22-38,40-42,49-59H,9-20H2,1-7H3,(H,60,61)
SMILES CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1
InChI Key WFRQIKSNAYYUJZ-UHFFFAOYSA-N
Molecular Formula C48H78O19
Exact Mass 959.133 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR304309
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MetadataPublished 2019-03-28
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HMDB0039517 Human Metabolome Database
    173138 ChEBI
    15608234 PubChem
    PD118808 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.