NMRFAM Logo Computational Annotation of MS Peaks (CAMP)
Home
Processed databases
Atom-Mass pairs

Search:
(Search for compound name or MassBank ID)

Submission id: EA030307

Outputs for Caffeine; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+


Database: Department of Environmental Chemistry, Eawag
Entry ID: EA030307
Synonyms: Caffeine, 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione, 1,3,7-trimethylpurine-2,6-dione
Total mass: 194.1902
Formula: H10 C8 O2 N4

Experimental information


MS type: MS2
Instrument: LTQ Orbitrap XL Thermo Scientific
Instrument type: LC-ESI-ITFT
Ionization: ESI
Ionization mode: POSITIVE

CAMP general report:

Acceptable mass threshold: 2.0158
Out of range queried mass peaks:
Replicated queried mass peaks: 69.0446, 82.0526, 83.0603, 110.0712, 111.0552,
Processing time: 0:00:01.404264

Results for the quried mass "68.0368"

FormulaMass differencesNum. used protonsNum. required extra protonsAtom names
C2O1N2 0.003 0 0 C6,C8,N11,N12,O14
C2O1N2 0.003 0 0 C6,C8,N9,N11,O14
C2O1N2 0.003 0 0 C7,C8,N11,N12,O14
C2O1N2 0.003 0 0 C7,C8,N11,N12,O13
C2O1N2 0.003 0 0 C5,C7,N10,N12,O13
C2N3 0.020 2 1 C4,C6,N9,N10,N11
C2N3 0.020 2 2 C6,C8,N9,N11,N12
C2N3 0.020 2 2 C5,C6,N9,N10,N11
C2O2N1 0.026 2 2 C7,C8,N12,O13,O14
C3N2 0.040 4 1 C1,C5,C6,N10,N11
C3N2 0.040 4 1 C1,C5,C7,N10,N12
C3O1N1 0.017 2 1 C4,C5,C7,N10,O13
C3O1N1 0.017 2 2 C5,C6,C8,N11,O14
C3O1N1 0.017 2 2 C5,C7,C8,N12,O14
C3O1N1 0.017 2 2 C5,C6,C7,N9,O13
C3O1N1 0.017 2 2 C5,C6,C7,N11,O13
C3O1N1 0.017 2 2 C5,C7,C8,N12,O13
C3O1N1 0.017 2 2 C5,C6,C7,N10,O13
C3O1N1 0.017 2 2 C5,C6,C7,N12,O13
C3O1N1 0.017 2 0 C1,C5,C7,N10,O13
Flag Counter