Dataset

Ginsenoside Ro; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR307739 contains the MS2 mass spectrum of Ginsenoside Ro with the InChIkey NFZYDZXHKFHPGA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)
SMILES CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Key NFZYDZXHKFHPGA-UHFFFAOYSA-N
Molecular Formula C48H76O19
Exact Mass 957.117 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-PR307739
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MetadataPublished 2019-03-28
Related Molecule
  • 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HMDB0034534 Human Metabolome Database
    PD065135 ProbesDrugs
    60064583 NMRShiftDB
    12302914 PubChem
    The data in this table is sourced from UniChem at EBI.