Dataset

Sennoside; LC-ESI-QTOF; MS2; CE 40 ev; [M+Na]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01329 contains the MS2 mass spectrum of Sennoside with the InChIkey IPQVTOJGNYVQEO-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)
SMILES C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
InChI Key IPQVTOJGNYVQEO-UHFFFAOYSA-N
Molecular Formula C42H38O20
Exact Mass 862.196 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML01329
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MetadataPublished 2016-01-19
Related Molecule
  • 9-[2-carboxy-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB11365 drugbank
    19235654 surechembl
    5199 pubchem
    PD055541 probes_and_drugs
    HMDB0258237 hmdb
    Molport-020-001-795 molport
    The data in this table is sourced from UniChem at EBI.