| SpectraBase Spectrum ID |
4RecaCIpcqE |
| Name |
Coffein-M (8-OH) ME |
| CAS Registry Number |
569-34-6 |
| Classification |
Pharmaceutical drug metabolite |
| Comments |
Spectrum verified by crosschecking against external libraries (one reference spectrum with similarity >= 99% found); Spectrum verified by independent measurements in external laboratories |
| Copyright |
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass |
224.090940259 u |
| Formula |
C9H12N4O3 |
| InChI |
InChI=1S/C9H12N4O3/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3 |
| InChIKey |
ATPSJRIIRXKPER-UHFFFAOYSA-N |
| Ionization Type |
Electron Ionization (EI) |
| Molecular Weight |
224.220 g/mol |
| Nominal Mass |
224 u |
| Quality |
882 |
| Retention Index |
1907 |
| SMILES |
C12=C(N(C(N(C2=O)C)=O)C)N=C(N1C)OC |
| SPLASH |
splash10-00e9-7590000000-8afb42a82a81b5ef87e6 |
| Source of Spectrum |
DigiLab GmbH (C) 2024 |
| Synonyms |
Caffeine-M (-H) OCH3
1,3,7-Trimethyl-3,7-dihydro-8-methoxy-2H-purine-2,6-(1H)-dione |
| Technique |
GC/MS |
| Wiley ID |
DD2024_000802 |
