Dataset

Abamectin B1a; LC-ESI-QQ; MS2; CE:40 V; [M+NH4]+

This MassBank record with Accession MSBNK-Waters-WA000014 contains the MS2 mass spectrum of Abamectin B1a with the InChIkey RRZXIRBKKLTSOM-XPNPUAGNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
SMILES [H]C(C(O)7)(O6)C(O)(C3(C=C7C)[H])C(C6)=CC=CC(C(OC(C4)OC(C(OC(O5)CC(C(O)C(C)5)OC)C4OC)C)C(=CCC(C2)OC(CC2OC3=O)(C=1)OC([H])(C(C1)C)C(C)CC)C)C
InChI Key RRZXIRBKKLTSOM-XPNPUAGNSA-N
Molecular Formula C48H72O14
Exact Mass 872.492 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000014
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
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)-2-[(2S)-butan-2-yl]-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'-tetramethylspiro[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
    CHEBI:29534 chebi
    CHEMBL1630577 chembl
    302300 surechembl
    6434889 pubchem
    K54ZMM929K fdasrs
    PD101596 probes_and_drugs
    YOCYAT CCDC
    163535 brenda
    231737 brenda
    Molport-006-391-495 molport
    50523759 bindingdb
    The data in this table is sourced from UniChem at EBI.