Dataset

Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 30 V

This MassBank record with Accession MSBNK-MSSJ-MSJ02317 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
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-MSSJ-MSJ02317
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Maintainer
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MetadataPublished 2022-03-14
Related Molecule
  • (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000255286924 ZINC
    MTBLC29537 Metabolights
    6858005 PubChem
    SCHEMBL653557 SureChEMBL
    65195-56-4 ACToR
    15411429 PubChem: Thomson Pharma
    14816224 PubChem: Thomson Pharma
    60080775 NMRShiftDB
    PD017803 ProbesDrugs
    W8DT67027W FDA SRS
    CHEMBL2079552 ChEMBL
    LMPK04000020 LipidMaps
    DTXSID4058239 EPA CompTox Dashboard
    C11967 KEGG Ligand
    CB1855054 ChemicalBook
    29537 ChEBI
    The data in this table is sourced from UniChem at EBI.