Dataset

Saikosaponin b2; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303862 contains the MS2 mass spectrum of Saikosaponin b2 with the InChIkey WRYJYFCCMSVEPQ-ORAXXRKOSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
SMILES C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]43C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChI Key WRYJYFCCMSVEPQ-ORAXXRKOSA-N
Molecular Formula C42H68O13
Exact Mass 780.993 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-PR303862
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB9672673 ChemicalBook
    J246.209E Nikkaji
    HY-N0248 MedChemExpress
    ZINC000085643336 ZINC
    CHEMBL3792981 ChEMBL
    SCHEMBL7523565 SureChEMBL
    21637642 PubChem
    183954 ChEBI
    PD087362 ProbesDrugs
    70037621 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.