Dataset

Saikosaponin a; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR307693 contains the MS2 mass spectrum of Saikosaponin a with the InChIkey KYWSCMDFVARMPN-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3
SMILES CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC36)C(O)CC45C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O
InChI Key KYWSCMDFVARMPN-UHFFFAOYSA-N
Molecular Formula C42H68O13
Exact Mass 780.993 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR307693
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MetadataPublished 2019-03-28
Related Molecule
  • 2-[3,5-dihydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-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
    PD056216 ProbesDrugs
    60045988 NMRShiftDB
    4483645 PubChem
    HMDB0242746 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.