Dataset

Petunidin-3-O-beta-glucoside

This MassBank record with Accession MSBNK-RIKEN-PR303063 contains the MS2 mass spectrum of Petunidin-3-O-beta-glucoside with the InChIkey CCQDWIRWKWIUKK-QKYBYQKWSA-O.

Chemical Info

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/t16-,18-,19+,20-,22-/m1/s1
SMILES	COC1=CC(=CC(O)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1
InChI Key	CCQDWIRWKWIUKK-QKYBYQKWSA-O
Molecular Formula	[C22H23O12]+
Exact Mass	479.414 g/mol

Data and Resources

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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-PR303063
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:35:46.056517
MetadataModified	2025-02-09T18:26:22.155145
MetadataPublished	2019-03-28
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
31985	ChEBI
132275	Brenda
HMDB0038097	Human Metabolome Database
MTBLC31985	Metabolights
145930	Brenda
173954	Brenda
23226	Brenda
ZINC000004102355	ZINC
46525392	PubChem: Thomson Pharma
443651	PubChem
6988-81-4	ACToR
60021619	NMRShiftDB
PD053108	ProbesDrugs
J292.686E	Nikkaji
CB24187576	ChemicalBook
235991	Brenda
LMPK12010349	LipidMaps
248237	Brenda
CHEMBL1784264	ChEMBL
C12139	KEGG Ligand
The data in this table is sourced from UniChem at EBI.