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Submission id: PB003783

Outputs for Caffeine; LC-ESI-QQ; MS2; CE:35 eV; [M+H]+


Database: Institute of Plant Biochemistry, Halle, Germany
Entry ID: PB003783
Synonyms: Caffeine , 1,3,7-trimethylpurine-2,6-dione
Total mass: 194.1902
Formula: H10 C8 O2 N4

Experimental information


MS type: MS2
Instrument: TSQ 7000
Instrument type: LC-ESI-QQ
Ionization: ESI
Ionization mode: POSITIVE

CAMP general report:

Acceptable mass threshold: 2.0158
Out of range queried mass peaks: 197.0,
Replicated queried mass peaks: 28.0, 29.0, 31.0, 35.0, 43.0, 44.0, 46.0, 49.0, 50.0, 54.0, 55.0, 57.0, 58.0, 63.0, 64.0, 68.0, 69.0, 71.0, 72.0, 74.0, 75.0, 77.0, 81.0, 82.0, 84.0, 85.0, 96.0, 97.0, 99.0, 103.0, 107.0, 109.0, 110.0, 122.0, 124.0, 125.0, 128.0, 136.0, 137.0, 139.0, 148.0, 153.0, 155.0, 156.0, 163.0, 173.0, 186.0, 194.0, 195.0,
Processing time: 0:00:03.831807

Results for the quried mass "80.0"

FormulaMass differencesNum. used protonsNum. required extra protonsAtom names
C4O1N1 0.065 2 1 C4,C5,C6,C7,N9,O13
C4O1N1 0.065 2 1 C4,C5,C6,C7,N10,O13
C4O1N1 0.065 2 2 C5,C6,C7,C8,N12,O14
C4O1N1 0.065 2 2 C5,C6,C7,C8,N11,O13
C4O1N1 0.065 2 2 C5,C6,C7,C8,N11,O14
C4O1N1 0.065 2 2 C5,C6,C7,C8,N12,O13
C4O1N1 0.065 2 0 C2,C5,C6,C7,N11,O13
C3O1N2 0.045 0 0 C4,C6,C8,N9,N11,O14
C3O1N2 0.045 0 0 C4,C5,C7,N10,N12,O13
C3O1N2 0.045 0 0 C4,C5,C7,N9,N10,O13
C3O1N2 0.045 0 0 C5,C6,C8,N11,N12,O14
C3O1N2 0.045 0 0 C5,C6,C8,N9,N11,O14
C3O1N2 0.045 0 0 C5,C6,C8,N10,N11,O14
C3O1N2 0.045 0 0 C5,C7,C8,N11,N12,O14
C3O1N2 0.045 0 0 C5,C7,C8,N11,N12,O13
C3O1N2 0.045 0 0 C5,C7,C8,N10,N12,O14
C3O1N2 0.045 0 0 C6,C7,C8,N11,N12,O13
C3O1N2 0.045 0 0 C6,C7,C8,N11,N12,O14
C3O1N2 0.045 0 0 C5,C6,C7,N9,N11,O13
C3O1N2 0.045 0 0 C5,C6,C7,N9,N12,O13
C3O1N2 0.045 0 0 C5,C6,C7,N11,N12,O13
C3O1N2 0.045 0 0 C5,C7,C8,N10,N12,O13
C3O1N2 0.045 0 0 C5,C6,C7,N9,N10,O13
C3O1N2 0.045 0 0 C5,C6,C7,N10,N11,O13
C3O1N2 0.045 0 0 C2,C7,C8,N11,N12,O13
C4N2 0.088 4 1 C2,C5,C6,C7,N11,N12
C3N3 0.068 2 1 C4,C6,C8,N9,N11,N12
C3N3 0.068 2 1 C4,C5,C6,N9,N10,N11
C3N3 0.068 2 1 C4,C5,C7,N9,N10,N12
C3N3 0.068 2 1 C4,C6,C8,N9,N10,N11
C3N3 0.068 2 2 C5,C6,C8,N9,N11,N12
C3N3 0.068 2 2 C5,C6,C8,N10,N11,N12
C3N3 0.068 2 2 C5,C7,C8,N10,N11,N12
C3N3 0.068 2 2 C6,C7,C8,N9,N11,N12
C3N3 0.068 2 2 C5,C6,C7,N9,N11,N12
C3N3 0.068 2 2 C5,C6,C8,N9,N10,N11
C3N3 0.068 2 2 C5,C6,C7,N9,N10,N12
C3N3 0.068 2 0 C1,C4,C6,N9,N10,N11
C3N3 0.068 2 2 C5,C6,C7,N10,N11,N12
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