Dataset

Chlorogenic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

This MassBank record with Accession MSBNK-Keio_Univ-KO000469 contains the MS2 mass spectrum of Chlorogenic acid with the InChIkey CWVRJTMFETXNAD-JUHZACGLSA-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)/b4-2+/t11-,12-,14-,16+/m1/s1
SMILES C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI Key CWVRJTMFETXNAD-JUHZACGLSA-N
Molecular Formula C16H18O9
Exact Mass 354.095 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-Keio_Univ-KO000469
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB12029 drugbank
    CHEBI:16112 chebi
    A1EG7 rcsb_pdb
    CHEMBL284616 chembl
    19466 surechembl
    29352174 surechembl
    1794427 pubchem
    318ADP12RI fdasrs
    A1EG7 pdbe
    PD002138 probes_and_drugs
    BIQTED CCDC
    139702 brenda
    139703 brenda
    158336 brenda
    169588 brenda
    169591 brenda
    170352 brenda
    170417 brenda
    20186 brenda
    233434 brenda
    256599 brenda
    592 brenda
    HMDB0003164 hmdb
    DTXSID101318952 comptox
    NCT02136342 clinicaltrials
    NCT02245204 clinicaltrials
    NCT02621060 clinicaltrials
    NCT02728349 clinicaltrials
    NCT02929901 clinicaltrials
    NCT03751592 clinicaltrials
    NCT03758014 clinicaltrials
    Molport-001-740-212 molport
    50327036 bindingdb
    The data in this table is sourced from UniChem at EBI.