Dataset

4-Coumaroylquinic acid

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PM000310 contains the MS2 mass spectrum of 4-Coumaroylquinic acid with the InChIkey XWRHBGVVCOSNKO-OPGYGNEESA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14?,16?/m1/s1
SMILES O=C(/C=C/c1ccc(O)cc1)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O
InChI Key XWRHBGVVCOSNKO-OPGYGNEESA-N
Molecular Formula C16H18O8
Exact Mass 338.312 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-PM000310
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:07:56.486845
MetadataModified 2024-01-11T21:07:56.624167
MetadataPublished 2006-04-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5281766 PubChem
93451-44-6 ACToR
60029634 NMRShiftDB
ZINC000004098727 ZINC
HMDB0301710 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.