Caffeine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

Computational Annotation of MS Peaks (CAMP)

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Atom-Mass pairs

Submission id: BML00714

Outputs for Caffeine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

Database: Institute of Biological Chemistry, Washington State University
Entry ID: BML00714
Synonyms: Caffeine
Total mass: 194.1902
Formula: H10 C8 O2 N4

Experimental information

MS type: MS2
Instrument: Agilent 1200 RRLC; Agilent 6520 QTOF
Instrument type: LC-ESI-QTOF
Ionization mode: POSITIVE

CAMP general report:

Acceptable mass threshold: 2.0158
Out of range queried mass peaks:
Replicated queried mass peaks: 109.038, 123.0812,
Processing time: 0:00:00.787067

Results for the quried mass "108.0533"

Formula	Mass differences	Num. used protons	Num. required extra protons	Atom names
C5N3	0.068	6	0	C1,C2,C4,C5,C6,N9,N10,N11
C4O1N3	0.025	2	0	C2,C3,C6,C8,N9,N11,N12,O14
C4O2N2	0.002	0	0	C2,C3,C7,C8,N11,N12,O13,O14
C5O1N2	0.045	4	0	C1,C3,C4,C5,C7,N10,N12,O13
C5O1N2	0.045	4	0	C1,C4,C5,C6,C7,N9,N10,O13