Caffeine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+

Computational Annotation of MS Peaks (CAMP)

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Atom-Mass pairs

Submission id: PB003781

Outputs for Caffeine; LC-ESI-QQ; MS2; CE:25 eV; [M+H]+

Database: Institute of Plant Biochemistry, Halle, Germany
Entry ID: PB003781
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:
Replicated queried mass peaks: 30.0, 38.0, 43.0, 44.0, 46.0, 54.0, 55.0, 57.0, 58.0, 69.0, 70.0, 72.0, 77.0, 83.0, 86.0, 90.0, 96.0, 97.0, 106.0, 109.0, 110.0, 112.0, 113.0, 122.0, 123.0, 127.0, 136.0, 140.0, 161.0, 170.0, 177.0, 180.0, 190.0, 195.0,
Processing time: 0:00:03.564416

Results for the quried mass "84.0"

Formula	Mass differences	Num. used protons	Num. required extra protons	Atom names
C3O2N1	0.053	2	0	C3,C7,C8,N12,O13,O14
C4O1N1	0.096	6	2	C1,C4,C5,C7,N10,O13
C2O2N2	0.034	0	0	C7,C8,N11,N12,O13,O14
C3N3	0.100	6	2	C1,C4,C6,N9,N10,N11
C2O1N3	0.057	2	2	C6,C8,N9,N11,N12,O14
C3O1N2	0.076	4	0	C2,C3,C8,N11,N12,O14