BPS glucuronide
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN121127
Dataset description:
This MassBank record with Accession MSBNK-Antwerp_Univ-AN121127 contains the MS2 mass spectrum of BPS glucuronide with the InChIkey CUMWGMLODONKKD-OIJGMWSASA-N.
Source: BPS glucuronide
Chemical Info
| InChI | InChI=1S/C18H18O10S/c19-9-1-5-11(6-2-9)29(25,26)12-7-3-10(4-8-12)27-18-15(22)13(20)14(21)16(28-18)17(23)24/h1-8,13-16,18-22H,(H,23,24)/t13?,14-,15?,16?,18-/m1/s1 |
|---|---|
| SMILES | C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O[C@H]3C(C([C@H](C(O3)C(=O)O)O)O)O |
| InChI Key | CUMWGMLODONKKD-OIJGMWSASA-N |
| Molecular Formula | C18H18O10S |
| Exact Mass | 426.062 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 | No License Provided |
| Id | fe0f827f-3e6a-49bc-9c32-b1ca799facb3 |
| Package id | msbnk-antwerp_univ-an121127 |
| Resource type | HTML |
| State | active |