| SpectraBase Spectrum ID |
GP3mTn0R7qm |
| Name |
Speciocilliatine-M (HOOC-glucuronide) 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 |
C22H28N2O4 |
| InChI |
InChI=1S/C22H28N2O4/c1-4-13-11-24-9-8-14-20-17(6-5-7-19(20)28-3)23-21(14)18(24)10-15(13)16(12-27-2)22(25)26/h5-7,12-13,15,18,23H,4,8-11H2,1-3H3,(H,25,26)/b16-12+ |
| InChIKey |
USALYFVQBMRXDH-FOWTUZBSSA-N |
| Ion Polarity |
P |
| Ionization Type |
ESI |
| SMILES |
N1C2=C(CCN3CC(C(\C(C(=O)O)=C\OC)CC23)CC)C2=C(C=CC=C12)OC |
| 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 |
