Dataset

Ginsenoside Rb1; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR307610 contains the MS2 mass spectrum of Ginsenoside Rb1 with the InChIkey GZYPWOGIYAIIPV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3
SMILES CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
InChI Key GZYPWOGIYAIIPV-UHFFFAOYSA-N
Molecular Formula C54H92O23
Exact Mass 1109.307 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-PR307610
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MetadataPublished 2019-03-28
Related Molecule
  • 2-[[6-[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    60064592 NMRShiftDB
    PD056269 ProbesDrugs
    538580 eMolecules
    432524 PubChem
    41753-43-9 ACToR
    HMDB0035892 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.