Dataset

Chlorogenic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00618 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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00618
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Maintainer
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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
    CHLOROGENIC ACID DailyMed
    BIQTED CCDC
    50327036 BindingDB
    CHLOROGENIC ACID rxnorm
    CHLOROGENIC ACID clinicaltrials
    HERIGUARD clinicaltrials
    HY-N0055 MedChemExpress
    233434 Brenda
    LSM-43324 LINCS
    MCULE-8135887819 Mcule
    ZINC000002138728 ZINC
    J108.009A Nikkaji
    J954.882C Nikkaji
    513080 BindingDB
    256599 Brenda
    60005294 NMRShiftDB
    139703 Brenda
    C00852 KEGG Ligand
    CHEMBL284616 ChEMBL
    16112 ChEBI
    123055296 PubChem: Drugs of the Future
    1794427 PubChem
    14852127 PubChem: Thomson Pharma
    14901019 PubChem: Thomson Pharma
    Chlorogenic-acid Selleck
    318ADP12RI FDA SRS
    202650-88-2 ACToR
    PD002138 ProbesDrugs
    492483 eMolecules
    29541115 eMolecules
    SCHEMBL19466 SureChEMBL
    20186 Brenda
    CB2478906 ChemicalBook
    HMDB0003164 Human Metabolome Database
    DB12029 DrugBank
    169591 Brenda
    MTBLC16112 Metabolights
    170417 Brenda
    592 Brenda
    158336 Brenda
    139702 Brenda
    The data in this table is sourced from UniChem at EBI.