Dataset

Abamectin B1a; LC-ESI-QQ; MS2; CE:20 V; [M+NH4]+

This MassBank record with Accession MSBNK-Waters-WA000012 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-WA000012
Version
Author
Maintainer
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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
    HY-15308 MedChemExpress
    50523759 BindingDB
    YOCYAT CCDC
    DTXSID9058238 EPA CompTox Dashboard
    231737 Brenda
    CB5854808 ChemicalBook
    CHEMBL1630577 ChEMBL
    29534 ChEBI
    SCHEMBL302300 SureChEMBL
    163535 Brenda
    ZINC000245224134 ZINC
    MTBLC29534 Metabolights
    PD101596 ProbesDrugs
    K54ZMM929K FDA SRS
    71751-41-2 ACToR
    73989-17-0 ACToR
    65195-55-3 ACToR
    15485207 PubChem: Thomson Pharma
    6434889 PubChem
    36751340 eMolecules
    The data in this table is sourced from UniChem at EBI.