Dataset

4-O-Caffeoylquinic acid

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PM000302 contains the MS2 mass spectrum of 4-O-Caffeoylquinic acid with the InChIkey GYFFKZTYYAFCTR-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)
SMILES O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)CC(O)(C(=O)O)CC1O
InChI Key GYFFKZTYYAFCTR-UHFFFAOYSA-N
Molecular Formula C16H18O9
Exact Mass 354.311 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PM000302
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:07:19.116003
MetadataModified 2024-01-11T21:07:19.292503
MetadataPublished 2006-04-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PD098459 ProbesDrugs
58427569 PubChem
SCHEMBL12288387 SureChEMBL
The data in this table is sourced from UniChem at EBI.