Dataset

steviolbioside; LC-ESI-QQ; MS2; CE:60V; [M-H]-

This MassBank record with Accession MSBNK-Fukuyama_Univ-FU000300 contains the MS2 mass spectrum of steviolbioside with the InChIkey OMHUCGDTACNQEX-OSHKXICASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1
SMILES C(O)(C1OC(O6)C(O)C(C(O)C(CO)6)O)C(C(CO)OC1OC(C4)(C(=C)5)CCC(C43C5)([H])C(C(CC3)2[H])(C)CCCC2(C)C(O)=O)O
InChI Key OMHUCGDTACNQEX-OSHKXICASA-N
Molecular Formula C32H50O13
Exact Mass 642.325 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-FU000300
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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
    No additional information available for this Dataset.