Dataset

Peonidin-3,5-O-di-beta-glucoside

This MassBank record with Accession MSBNK-RIKEN-PR303260 contains the MS2 mass spectrum of Peonidin-3,5-O-di-beta-glucoside with the InChIkey IPVSUYLZIAYTOK-DPOJTEBASA-O.

Chemical Info

molecular Image
InChI InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/p+1/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1
SMILES COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1
InChI Key IPVSUYLZIAYTOK-DPOJTEBASA-O
Molecular Formula [C28H33O16]+
Exact Mass 625.556 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-PR303260
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:45:44.448644
MetadataModified 2025-02-09T18:38:04.369411
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5488811 PubChem
177075 ChEBI
J238.583J Nikkaji
248235 Brenda
HMDB0302155 Human Metabolome Database
249555 Brenda
211927 Brenda
ZINC000095914261 ZINC
LMPK12010238 LipidMaps
The data in this table is sourced from UniChem at EBI.