Dataset

Carminic acid; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-

This MassBank record with Accession MSBNK-LCSB-LU136554 contains the MS2 mass spectrum of Carminic acid with the InChIkey DGQLVPJVXFOQEV-JNVSTXMASA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21+/m1/s1
SMILES CC1=C2C(=O)C3=C(C(O)=C(O)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3O)C(=O)C2=CC(O)=C1C(O)=O
InChI Key DGQLVPJVXFOQEV-JNVSTXMASA-N
Molecular Formula C22H20O13
Exact Mass 492.090 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-LCSB-LU136554
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MetadataPublished 2020-08-19
Related Molecule
  • 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL263094 ChEMBL
    DTXSID9022817 EPA CompTox Dashboard
    J107.996D Nikkaji
    CARMINIC ACID rxnorm
    MTBLC78310 Metabolights
    CB1428489 ChemicalBook
    26750165 eMolecules
    10255083 PubChem
    PD163979 ProbesDrugs
    15258465 PubChem: Thomson Pharma
    1343-78-8 ACToR
    1390-65-4 ACToR
    SCHEMBL1808534 SureChEMBL
    CID8Z8N95N FDA SRS
    78310 ChEBI
    ZINC000028095922 ZINC
    The data in this table is sourced from UniChem at EBI.