Caffeine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Computational Annotation of MS Peaks (CAMP)

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Atom-Mass pairs

Submission id: KO002537

Outputs for Caffeine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Database: Institute for Advanced Biosciences, Keio Univ.
Entry ID: KO002537
Synonyms: Caffeine
Total mass: 194.1902
Formula: H10 C8 O2 N4

Experimental information

MS type: MS2
Instrument: API3000, Applied Biosystems
Instrument type: LC-ESI-QQ
Ionization mode: POSITIVE

CAMP general report:

Acceptable mass threshold: 2.0158
Out of range queried mass peaks:
Replicated queried mass peaks: 75.1, 100.7, 122.3, 136.4, 137.1, 178.2,
Processing time: 0:00:02.618288

Results for the quried mass "99.0"

Formula	Mass differences	Num. used protons	Num. required extra protons	Atom names
C4O1N2	0.111	7	1	C1,C3,C5,C7,N10,N12,O13
C4O1N2	0.111	7	1	C2,C3,C6,C8,N11,N12,O14
C4N3	0.134	9	2	C1,C2,C4,C6,N9,N10,N11
C4O2N1	0.088	5	2	C3,C5,C7,C8,N12,O13,O14