Dataset

Milbemycin A4; LC-ESI-QQ; MS2; CE:30 V; [M+H-H2O]+

This MassBank record with Accession MSBNK-Waters-WA000154 contains the MS2 mass spectrum of Milbemycin A4 with the InChIkey VOZIAWLUULBIPN-LRBNAKOISA-N.

Chemical Information

molecular Image
InChI InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1
SMILES C(C14O)([H])(O5)C(O)C(=CC1(C(OC(C2)([H])CC(CC=C(C)CC(C)C=CC=C4C5)(OC(O3)2CCC(C)C3CC)[H])=O)[H])C
InChI Key VOZIAWLUULBIPN-LRBNAKOISA-N
Molecular Formula C32H46O7
Exact Mass 542.324 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-WA000154
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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)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[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
    ZINC000100076918 ZINC
    MTBLC39229 Metabolights
    SCHEMBL4139203 SureChEMBL
    CHEMBL2272397 ChEMBL
    14934791 PubChem: Thomson Pharma
    9959038 PubChem
    PD017878 ProbesDrugs
    9BSH89E55Y FDA SRS
    51596-11-3 ACToR
    WIQLAL CCDC
    J34.158D Nikkaji
    DTXSID4052760 EPA CompTox Dashboard
    CB7359655 ChemicalBook
    39229 ChEBI
    The data in this table is sourced from UniChem at EBI.