Dataset

Saikosaponin b2; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR307791 contains the MS2 mass spectrum of Saikosaponin b2 with the InChIkey WRYJYFCCMSVEPQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3
SMILES CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)C(O)CC43C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChI Key WRYJYFCCMSVEPQ-UHFFFAOYSA-N
Molecular Formula C42H68O13
Exact Mass 780.993 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-PR307791
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MetadataPublished 2019-03-28
Related Molecule
  • 2-[3,5-dihydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HMDB0257448 Human Metabolome Database
    182886 ChEBI
    PD065213 ProbesDrugs
    14798494 PubChem
    The data in this table is sourced from UniChem at EBI.