| SpectraBase Spectrum ID |
Iv11UAC1Mcm |
| Name |
1-Methyl-3-isobutylxanthine |
| CAS Registry Number |
28822-58-4 |
| Collision Energy |
20 eV |
| Copyright |
Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass |
222.111675705 u |
| Formula |
C10H14N4O2 |
| InChI |
InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) |
| InChIKey |
APIXJSLKIYYUKG-UHFFFAOYSA-N |
| Instrument Name |
QStar XL, AB Sciex |
| Ion Polarity |
P |
| Ionization Type |
ESI+ |
| Molecular Weight |
222.248 g/mol |
| Nominal Mass |
222 u |
| Precursor Ion |
[M+H]+ |
| Precursor m/z |
223.119 |
| SMILES |
N1C=NC2=C1C(N(C(N2CC(C)C)=O)C)=O |
| Selected Ion Charge |
1 |
| Source of Spectrum |
Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type |
ms2 |
| Synonyms |
1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione |
| Technique |
Q-TOF |
| Wiley ID |
MSforID_+_441.3 |
