| SpectraBase Spectrum ID |
HFm4gr9C9JH |
| Name |
Theobromine |
| CAS Registry Number |
83-67-0 |
| Collision Energy |
30 eV |
| Copyright |
Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass |
180.064725512 u |
| Formula |
C7H8N4O2 |
| InChI |
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) |
| InChIKey |
YAPQBXQYLJRXSA-UHFFFAOYSA-N |
| Instrument Name |
QStar XL, AB Sciex |
| Ion Polarity |
P |
| Ionization Type |
ESI+ |
| Molecular Weight |
180.167 g/mol |
| Nominal Mass |
180 u |
| Precursor Ion |
[M+H]+ |
| Precursor m/z |
181.072 |
| SMILES |
N1C(N(C=2N=CN(C2C1=O)C)C)=O |
| Selected Ion Charge |
1 |
| Source of Spectrum |
Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type |
ms2 |
| Synonyms |
3,7-dimethylpurine-2,6-dione |
| Technique |
Q-TOF |
| Wiley ID |
MSforID_+_934.5 |
