Dataset

Flavonol base + 3O + O-Hex-dHex

This MassBank record with Accession MSBNK-RIKEN-PR310917 contains the MS2 mass spectrum of Flavonol base + 3O + O-Hex-dHex with the InChIkey RTATXGUCZHCSNG-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
InChI Key RTATXGUCZHCSNG-UHFFFAOYSA-N
Molecular Formula C27H30O15
Exact Mass 594.522 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-PR310917
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:39:43.282176
MetadataModified 2024-01-11T20:39:43.462807
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
57305136 PubChem: Thomson Pharma
60021817 NMRShiftDB
PD098901 ProbesDrugs
12313332 PubChem
SCHEMBL10000318 SureChEMBL
MCULE-1420726466 Mcule
HMDB0037574 Human Metabolome Database
139410 ChEBI
18595342 eMolecules
CHEMBL1419228 ChEMBL
The data in this table is sourced from UniChem at EBI.