Dataset

Peracetate Quercetin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01392 contains the MS2 mass spectrum of Peracetate Quercetin with the InChIkey JQUHMSXLZZWRHU-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3
SMILES CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI Key JQUHMSXLZZWRHU-UHFFFAOYSA-N
Molecular Formula C25H20O12
Exact Mass 512.095 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML01392
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:24:05.862769
MetadataModified 2024-01-11T22:24:06.024179
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
1936793 eMolecules
CHEMBL19074 ChEMBL
50404746 BindingDB
GACSOV CCDC
ZINC000005004614 ZINC
DTXSID30147593 EPA CompTox Dashboard
HY-124512 MedChemExpress
25914 Brenda
G0B9KJ0VKI FDA SRS
MCULE-1967266222 Mcule
SCHEMBL4064499 SureChEMBL
J860E Nikkaji
14005 PubChem
60029717 NMRShiftDB
14961920 PubChem: Thomson Pharma
1064-06-8 ACToR
PD094648 ProbesDrugs
The data in this table is sourced from UniChem at EBI.