Emamectin
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_NPDepo-NGA02552
Dataset description:
This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA02552 contains the MS2 mass spectrum of Emamectin with the InChIkey CXEGAUYXQAKHKJ-COFQVFHOSA-N.
Source: Emamectin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
Chemical Info
| 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 |
| Exact Mass | 886.143 g/mol |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | January 11, 2024 |
| Metadata last updated | January 11, 2024 |
| Created | January 11, 2024 |
| Format | HTML |
| License | Attribution 4.0 International (CC BY 4.0) |
| Id | 90041b2b-f161-41bf-83e3-cd110f5ed0d6 |
| Package id | msbnk-riken_npdepo-nga02552 |
| Resource type | HTML |
| State | active |