| SpectraBase Compound ID | JEUnlRbcolf |
|---|---|
| InChI | InChI=1S/6C21H25N3O4S/c25-10-12-28-11-9-23-5-7-24(8-6-23)21-16-3-1-2-4-19(16)29-20-17(22-21)13-15(26)14-18(20)27;25-10-12-28-11-9-23-5-7-24(8-6-23)21-16-3-1-2-4-18(16)29-19-14-15(26)13-17(27)20(19)22-21;25-10-12-28-11-9-23-5-7-24(8-6-23)21-15-3-1-2-4-19(15)29-20-14-18(27)17(26)13-16(20)22-21;25-12-14-28-13-11-23-7-9-24(10-8-23)21-15-3-1-2-4-18(15)29-20-16(22-21)5-6-17(26)19(20)27;25-12-14-28-13-11-23-7-9-24(10-8-23)21-15-3-1-2-4-18(15)29-20-17(27)6-5-16(26)19(20)22-21;25-12-14-28-13-11-23-7-9-24(10-8-23)21-15-3-1-2-4-17(15)29-18-6-5-16(26)20(27)19(18)22-21/h3*1-4,13-14,25-27H,5-12H2;3*1-6,25-27H,7-14H2 |
| InChIKey | NCLVVSHYGUZHHB-UHFFFAOYSA-N |
| Mol Weight | 415.51 g/mol |
| Molecular Formula | C21H25N3O4S |
| Exact Mass | 415.156577 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9Om2IOMREl |
|---|---|
| Name | Quetiapine-M (di-HO-sulfate) MS3_1 |
| Comments | T: ITMS + c ESI d w Full ms3 [email protected] [email protected] |
| Copyright | Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| Formula | C21H25N3O4S |
| Ion Polarity | P |
| Ionization Type | ESI |
| Sample Comments | The MWW Reference Handbook and associated table are attached to Record #1, under the Attachments tab. Refer to these references for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database. |
| Sample Description | Analyte Type: Metabolite |
| Source of Spectrum | Maurer/Wissenbach/Weber, Saarland University |
| Spectrum Type | ms3 |
| Technique | ITMS |