Processed databases
Atom-Mass pairs
Outputs for Caffeine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
Database: Critical Assessment of Small Molecule Identification 2016, Mass Spectrometry Society of Japan
Entry ID: SM866601
Synonyms: Caffeine
Total mass: 194.1902
Formula: H10 C8 O2 N4
Experimental information
MS type: MS2
Instrument: Q Exactive Plus Orbitrap Thermo Scientific
Instrument type: LC-ESI-QFT
Ionization: ESI
Ionization mode: POSITIVE
CAMP general report:
Acceptable mass threshold: 2.0158Out of range queried mass peaks:
Replicated queried mass peaks: 110.0712, 111.0553,
Processing time: 0:00:02.183552
Results for the quried mass "180.064"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C7O2N4 | 0.100 | 8 | 0 | C1,C2,C3,C5,C6,C7,C8,N9,N10,N11,N12,O13,O14 |
| C7O2N4 | 0.100 | 8 | 0 | C1,C2,C3,C4,C6,C7,C8,N9,N10,N11,N12,O13,O14 |
| C7O2N4 | 0.100 | 8 | 0 | C1,C2,C3,C4,C5,C7,C8,N9,N10,N11,N12,O13,O14 |
| C7O2N4 | 0.100 | 8 | 1 | C2,C3,C4,C5,C6,C7,C8,N9,N10,N11,N12,O13,O14 |
| C7O2N4 | 0.100 | 8 | 1 | C1,C3,C4,C5,C6,C7,C8,N9,N10,N11,N12,O13,O14 |
| C7O2N4 | 0.100 | 8 | 1 | C1,C2,C4,C5,C6,C7,C8,N9,N10,N11,N12,O13,O14 |
| C8O1N4 | 0.143 | 12 | 2 | C1,C2,C3,C4,C5,C6,C7,C8,N9,N10,N11,N12,O14 |
| C8O1N4 | 0.143 | 12 | 2 | C1,C2,C3,C4,C5,C6,C7,C8,N9,N10,N11,N12,O13 |