Dataset

Caffeoyl quinic acid (isomer of 832, 833, 834); LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR309015 contains the MS2 mass spectrum of Caffeoyl quinic acid (isomer of 832, 833, 834) with the InChIkey CWVRJTMFETXNAD-UHFFFAOYSA-N.

Chemical Information

Molecular Image
InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)
SMILES O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC=2C=CC(O)=C(O)C=2
InChI Key CWVRJTMFETXNAD-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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR309015
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    1230489 surechembl
    348159 pubchem
    12477 gtopdb
    PD056228 probes_and_drugs
    PD154053 probes_and_drugs
    HMDB0242450 hmdb
    DTXSID80859336 comptox
    Molport-009-674-534 molport
    The data in this table is sourced from UniChem at EBI.