Dataset

Rosmarinic acid; LC-ESI-QQ; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PM000331 contains the MS2 mass spectrum of Rosmarinic acid with the InChIkey DOUMFZQKYFQNTF-WUTVXBCWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
SMILES O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChI Key DOUMFZQKYFQNTF-WUTVXBCWSA-N
Molecular Formula C18H16O8
Exact Mass 360.318 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-PM000331
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Maintainer
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MetadataPublished 2006-04-19
Related Molecule
  • (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB16865 drugbank
    CHEBI:50371 chebi
    ROA rcsb_pdb
    CHEMBL324842 chembl
    1650675 surechembl
    29438187 surechembl
    29453379 surechembl
    30521740 surechembl
    5281792 pubchem
    MQE6XG29YI fdasrs
    ROA - Ideal conformer pdbe
    PD020694 probes_and_drugs
    147139 brenda
    2035 brenda
    45884 brenda
    HMDB0003572 hmdb
    Molport-001-740-341 molport
    50133496 bindingdb
    The data in this table is sourced from UniChem at EBI.