Processed databases
Atom-Mass pairs
Outputs for Caffeine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
Database: Institute of Biological Chemistry, Washington State University
Entry ID: BML00705
Synonyms: Caffeine
Total mass: 194.1902
Formula: H10 C8 O2 N4
Experimental information
MS type: MS2
Instrument: Agilent 1200 RRLC; Agilent 6520 QTOF
Instrument type: LC-ESI-QTOF
Ionization mode: POSITIVE
CAMP general report:
Acceptable mass threshold: 2.0158Out of range queried mass peaks:
Replicated queried mass peaks: 109.0641, 110.0712, 110.105, 110.1684, 111.055, 138.0978, 138.1043, 138.1218, 138.1466, 138.1747,
Processing time: 0:00:01.176356
Results for the quried mass "123.0427"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C5O2N2 | 0.047 | 3 | 0 | C1,C3,C5,C7,C8,N10,N12,O13,O14 |
| C5O2N2 | 0.047 | 3 | 0 | C2,C3,C6,C7,C8,N11,N12,O13,O14 |
| C5O2N2 | 0.047 | 3 | 0 | C2,C3,C5,C7,C8,N11,N12,O13,O14 |
| C5O1N3 | 0.070 | 5 | 0 | C1,C2,C4,C6,C8,N9,N10,N11,O14 |
| C5O1N3 | 0.070 | 5 | 0 | C2,C3,C4,C6,C8,N9,N11,N12,O14 |
| C5O1N3 | 0.070 | 5 | 0 | C1,C3,C4,C5,C7,N9,N10,N12,O13 |