Dataset

Aloin A; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA002029 contains the MS2 mass spectrum of Aloin A with the InChIkey AFHJQYHRLPMKHU-OSYMLPPYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1
SMILES c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)CO)[C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI Key AFHJQYHRLPMKHU-OSYMLPPYSA-N
Molecular Formula C21H22O9
Exact Mass 418.126 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-NaToxAq-NA002029
Version
Author
Maintainer
Language
MetadataPublished 2019-07-31
Related Molecule
  • (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:2991 chebi
    CHEMBL2103763 chembl
    14837254 surechembl
    29386028 surechembl
    29626884 surechembl
    12305761 pubchem
    648RW354S9 fdasrs
    PD012046 probes_and_drugs
    156812 brenda
    28098 brenda
    Molport-019-991-813 molport
    50598137 bindingdb
    The data in this table is sourced from UniChem at EBI.