Dataset

Aloin A; LC-ESI-ITFT; MS2; CE: 120%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA001678 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-NA001678
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Maintainer
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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
    12305761 PubChem
    2991 ChEBI
    Aloin(Barbaloin) Selleck
    CHEMBL2103763 ChEMBL
    SCHEMBL14837254 SureChEMBL
    8015-61-0 ACToR
    1415-73-2 ACToR
    60018716 NMRShiftDB
    PD012046 ProbesDrugs
    36516836 eMolecules
    36772203 eMolecules
    28098 Brenda
    MTBLC2991 Metabolights
    ZINC000100018557 ZINC
    648RW354S9 FDA SRS
    J34.737J Nikkaji
    HY-N0123 MedChemExpress
    DTXSID0045967 EPA CompTox Dashboard
    156812 Brenda
    C10305 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.