Dataset

Spinosyn A; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V

This MassBank record with Accession MSBNK-MSSJ-MSJ02996 contains the MS2 mass spectrum of Spinosyn A with the InChIkey SRJQTHAZUNRMPR-UYQKXTDMSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1
SMILES CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C
InChI Key SRJQTHAZUNRMPR-UYQKXTDMSA-N
Molecular Formula C41H65NO10
Exact Mass 731.461 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-MSSJ-MSJ02996
Version
Author
Maintainer
Language
MetadataPublished 2023-10-22
Related Molecule
  • (1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:9230 chebi
    CHEMBL501411 chembl
    465876 surechembl
    443059 pubchem
    OY0L59V61N fdasrs
    PD018364 probes_and_drugs
    XOLHUB CCDC
    Molport-044-561-351 molport
    The data in this table is sourced from UniChem at EBI.