Dataset

Diosmetin-7-O-neohesperidoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR302630 contains the MS2 mass spectrum of Diosmetin-7-O-neohesperidoside with the InChIkey VCCNKWWXYVWTLT-LOYITBPBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26?,27-,28?/m0/s1
SMILES COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3O[C@H](CO)[C@@H](O)[C@H](O)C3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
InChI Key VCCNKWWXYVWTLT-LOYITBPBSA-N
Molecular Formula C28H32O15
Exact Mass 608.549 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-PR302630
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • 7-[(4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    24721278 PubChem
    CB9482269 ChemicalBook
    The data in this table is sourced from UniChem at EBI.