Dataset

rebaudioside B; LC-ESI-QQ; MS2; CE:20V; [M-H]-

This MassBank record with Accession MSBNK-Fukuyama_Univ-FU000310 contains the MS2 mass spectrum of rebaudioside B with the InChIkey DRSKVOAJKLUMCL-MMUIXFKXSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
SMILES C(O)(=O)C(C)(C7)C([H])(C6)C(CC7)(C(C2(C6)1)([H])CCC(OC(C3OC(O5)C(O)C(C(O)C(CO)5)O)OC(C(C3OC(O4)C(O)C(C(C(CO)4)O)O)O)CO)(C2)C(=C)C1)C
InChI Key DRSKVOAJKLUMCL-MMUIXFKXSA-N
Molecular Formula C38H60O18
Exact Mass 804.378 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fukuyama_Univ-FU000310
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:229537 chebi
    LMPR01040125 lipidmaps
    AUO rcsb_pdb
    19770001 surechembl
    21593623 pubchem
    U2N4XKX7HP fdasrs
    PD125145 probes_and_drugs
    AUO pdbe
    DTXSID70974103 comptox
    Molport-046-692-392 molport
    The data in this table is sourced from UniChem at EBI.