| SpectraBase Compound ID | 5vtMTWW6ua5 |
|---|---|
| InChI | InChI=1S/4C22H27N3O3S/c1-27-15-16-28-14-13-24-9-11-25(12-10-24)22-17-5-2-3-8-20(17)29-21-18(23-22)6-4-7-19(21)26;1-27-15-16-28-14-13-24-9-11-25(12-10-24)22-17-5-2-3-7-19(17)29-20-8-4-6-18(26)21(20)23-22;1-27-14-15-28-13-12-24-8-10-25(11-9-24)22-18-4-2-3-5-20(18)29-21-7-6-17(26)16-19(21)23-22;1-27-14-15-28-13-12-24-8-10-25(11-9-24)22-18-4-2-3-5-20(18)29-21-16-17(26)6-7-19(21)23-22/h2*2-8,26H,9-16H2,1H3;2*2-7,16,26H,8-15H2,1H3 |
| InChIKey | LWRZZLKZZSROTD-UHFFFAOYSA-N |
| Mol Weight | 413.54 g/mol |
| Molecular Formula | C22H27N3O3S |
| Exact Mass | 413.177313 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KQ5sfNydWtF |
|---|---|
| Name | Quetiapine-M (methoxy-HO-sulfate) MS3_1 |
| Comments | F: ITMS + c ESI d w Full ms3 [email protected] [email protected] |
| Copyright | Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| Formula | C22H27N3O3S |
| 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 |