Dataset

electrospray ionisation tandem mass spectrometry (ESI-MS2)

dataset for electrospray ionisation tandem mass spectrometry (ESI-MS2)

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 OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O
InChI Key DGQLVPJVXFOQEV-JNVSTXMASA-N
Molecular Formula C22H20O13
Exact Mass 492.386 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DGQLVPJVXFOQEV-JNVSTXMASA-N/CHMO0000577
License URL
Source https://www.chemotion-repository.net/inchikey/DGQLVPJVXFOQEV-JNVSTXMASA-N/CHMO0000577
Version
Author Dieter Sicker
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-05-11
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 electrospray ionisation tandem 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.