| SpectraBase Spectrum ID |
LcapuAeMkyI |
| Name |
Theophylline 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. |
| InChI |
InChI=1S/C5H6N3O/c1-6-5-4(2-9)7-3-8-5/h3,6H,1H3,(H,7,8)/q+1 |
| InChIKey |
RRXGMWASGDZZMO-UHFFFAOYSA-N |
| Ion Polarity |
P |
| Ionization Type |
ESI |
| SMILES |
N(C1=C([C+]=O)NC=N1)C |
| 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: Parent |
| Source of Spectrum |
Maurer/Wissenbach/Weber, Saarland University |
| Spectrum Type |
ms3 |
| Technique |
ITMS |
