| SpectraBase Spectrum ID |
7AfmysnKBk |
| Name |
Cafedrine-M (demethyl-glucuronide) MS3_2 |
| Comments |
T: ITMS + c ESI d w Full ms3 [email protected] [email protected] [75.00-340.00] |
| Copyright |
Copyright © 2018-2025 Wiley-VCH GmbH. All Rights Reserved. |
| InChI |
InChI=1S/C16H17N5O3/c1-20-15(23)13-14(19-16(20)24)18-10-21(13)8-7-17-9-12(22)11-5-3-2-4-6-11/h2-6,9-10,12,22H,7-8H2,1H3,(H,19,24)/p+1/b17-9+ |
| InChIKey |
IUVZPUXAHPULCQ-RQZCQDPDSA-O |
| Ion Polarity |
P |
| Ionization Type |
ESI |
| SMILES |
OC(C=[NH+]CCN1C2=C(N=C1)NC(N(C2=O)C)=O)C=1C=CC=CC1 |
| 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 |
