Dataset

Emamectin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA02551 contains the MS2 mass spectrum of Emamectin with the InChIkey CXEGAUYXQAKHKJ-COFQVFHOSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1
SMILES CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChI Key CXEGAUYXQAKHKJ-COFQVFHOSA-N
Molecular Formula C49H75NO13
Exact Mass 886.143 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-RIKEN_NPDepo-NGA02551
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MetadataPublished 2018-04-04
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)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-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
    11136686 PubChem
    ZINC000252463563 ZINC
    SEJFAS CCDC
    SCHEMBL18293713 SureChEMBL
    DTXSID80153164 EPA CompTox Dashboard
    16213213 PubChem: Thomson Pharma
    IX4GP7848F FDA SRS
    PD076171 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.