Dataset

Milbemycin A3; LC-ESI-QQ; MS2; CE:20 V; [M+H-H2O]+

This MassBank record with Accession MSBNK-Waters-WA000150 contains the MS2 mass spectrum of Milbemycin A3 with the InChIkey ZLBGSRMUSVULIE-GSMJGMFJSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1
SMILES C(C(O)43)(C5)=CC=CC(C)CC(=CCC(C2)(OC(C1)(CC2(OC(=O)C(C=C(C(O)C4(O5)[H])C)3[H])[H])OC(C)C(C1)C)[H])C
InChI Key ZLBGSRMUSVULIE-GSMJGMFJSA-N
Molecular Formula C31H44O7
Exact Mass 528.309 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-WA000150
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13,22-pentamethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J34.159B Nikkaji
    DTXSID1058391 EPA CompTox Dashboard
    CB4359654 ChemicalBook
    C18557 KEGG Ligand
    39228 ChEBI
    14787547 PubChem: Thomson Pharma
    9828343 PubChem
    51596-10-2 ACToR
    PD017490 ProbesDrugs
    C76Y8Z9GEX FDA SRS
    ZINC000100076916 ZINC
    MTBLC39228 Metabolights
    SCHEMBL1685054 SureChEMBL
    CHEMBL2272396 ChEMBL
    The data in this table is sourced from UniChem at EBI.