Dataset

Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 V

This MassBank record with Accession MSBNK-MSSJ-MSJ02320 contains the MS2 mass spectrum of Avermectin B1b with the InChIkey ZFUKERYTFURFGA-PVVXTEPVSA-N.

Chemical Information

Molecular Image
InChI InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1
SMILES CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
InChI Key ZFUKERYTFURFGA-PVVXTEPVSA-N
Molecular Formula C47H70O14
Exact Mass 858.477 g/mol

Data and Resources

Metadata Information

Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEBI:29537 chebi
LMPK04000020 lipidmaps
CHEMBL2079552 chembl
653557 surechembl
6858005 pubchem
CHEBI:750432 chebi
W8DT67027W fdasrs
DTXSID4058239 comptox
Molport-039-139-557 molport
The data in this table is sourced from UniChem at EBI.