Caffeine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+

Computational Annotation of MS Peaks (CAMP)

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Atom-Mass pairs

Submission id: SM866601

Outputs for Caffeine; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+

Database: Critical Assessment of Small Molecule Identification 2016, Mass Spectrometry Society of Japan
Entry ID: SM866601
Synonyms: Caffeine
Total mass: 194.1902
Formula: H10 C8 O2 N4

Experimental information

MS type: MS2
Instrument: Q Exactive Plus Orbitrap Thermo Scientific
Instrument type: LC-ESI-QFT
Ionization: ESI
Ionization mode: POSITIVE

CAMP general report:

Acceptable mass threshold: 2.0158
Out of range queried mass peaks:
Replicated queried mass peaks: 110.0712, 111.0553,
Processing time: 0:00:02.183552

Results for the quried mass "156.0766"

Formula	Mass differences	Num. used protons	Num. required extra protons	Atom names
C6O1N4	0.109	12	2	C1,C2,C3,C4,C6,C8,N9,N10,N11,N12,O14
C6O2N3	0.085	10	1	C1,C2,C3,C5,C7,C8,N10,N11,N12,O13,O14
C7O1N4	0.024	0	0	C1,C2,C3,C4,C5,C6,C8,N9,N10,N11,N12,O14
C7O1N4	0.024	0	0	C1,C2,C3,C4,C5,C6,C7,N9,N10,N11,N12,O13