Dataset

Sissotrin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003327 contains the MS2 mass spectrum of Sissotrin with the InChIkey LFEUICHQZGNOHD-RECXWPGBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
SMILES O=C1C=2C(O[H])=C(C(O[C@]3([H])O[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(O[H])([H])[H])=C(C2OC(=C1C=4C(=C(C(OC([H])([H])[H])=C(C4[H])[H])[H])[H])[H])[H])[H]
InChI Key LFEUICHQZGNOHD-RECXWPGBSA-N
Molecular Formula C22H22O10
Exact Mass 446.121 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-BS-BS003327
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MetadataPublished 2017-12-01
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-9785088399 Mcule
    96246 Brenda
    MTBLC28751 Metabolights
    57273 Brenda
    35263 Brenda
    ZINC000004096693 ZINC
    531495 eMolecules
    5280781 PubChem
    85853630 PubChem: Thomson Pharma
    60022414 NMRShiftDB
    LMPK12050219 LipidMaps
    J14.104F Nikkaji
    190428 Brenda
    2F2SK16U1X FDA SRS
    CHEMBL3426809 ChEMBL
    28751 ChEBI
    C05376 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.