Avermectin B1a
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-MSSJ-MSJ02304
Dataset description:
This MassBank record with Accession MSBNK-MSSJ-MSJ02304 contains the MS2 mass spectrum of Avermectin B1a with the InChIkey RRZXIRBKKLTSOM-XPNPUAGNSA-N.
Source: Avermectin B1a; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V
Chemical Info
| 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 | 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](O)[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 | RRZXIRBKKLTSOM-XPNPUAGNSA-N |
| Exact Mass | 872.492 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 | 94a3ab5d-501b-4bd0-b89e-f12347666787 |
| Package id | msbnk-mssj-msj02304 |
| Resource type | HTML |
| State | active |