Dataset

Petunidin 3-galactoside

This MassBank record with Accession MSBNK-RIKEN-PR303848 contains the MS2 mass spectrum of Petunidin 3-galactoside with the InChIkey CCQDWIRWKWIUKK-UHFFFAOYSA-O.

Chemical Info

molecular Image
InChI InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1
SMILES COC1=CC(=CC(O)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1
InChI Key CCQDWIRWKWIUKK-UHFFFAOYSA-O
Molecular Formula [C22H23O12]+
Exact Mass 479.414 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-PR303848
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:18:50.523637
MetadataModified 2025-02-09T18:28:08.763949
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
192951 ChEBI
PD053109 ProbesDrugs
70129808 NMRShiftDB
14311149 PubChem
HMDB0038093 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.