Dataset

Sennoside B; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR307521 contains the MS2 mass spectrum of Sennoside B 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 OCC1OC(OC2=CC=CC3=C2C(=O)C2=C(C=C(C=C2O)C(O)=O)C3C2C3=C(C(OC4OC(CO)C(O)C(O)C4O)=CC=C3)C(=O)C3=C2C=C(C=C3O)C(O)=O)C(O)C(O)C1O
InChI Key IPQVTOJGNYVQEO-UHFFFAOYSA-N
Molecular Formula C42H38O20
Exact Mass 862.746 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR307521
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MetadataPublished 2019-03-28
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    HMDB0258237 Human Metabolome Database
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    SCHEMBL19235654 SureChEMBL
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    The data in this table is sourced from UniChem at EBI.