Caffeine; MALDI-TOFTOF; MS2; CE: 20 kV; [M+H]+

Computational Annotation of MS Peaks (CAMP)

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Atom-Mass pairs

Submission id: JEL00040

Outputs for Caffeine; MALDI-TOFTOF; MS2; CE: 20 kV; [M+H]+

Database: JEOL Ltd.
Entry ID: JEL00040
Synonyms: Caffeine
Total mass: 194.1902
Formula: H10 C8 O2 N4

Experimental information

MS type: MS2
Instrument: JMS-S3000
Instrument type: MALDI-TOFTOF
Ionization mode: POSITIVE

CAMP general report:

Acceptable mass threshold: 2.0158
Out of range queried mass peaks:
Replicated queried mass peaks: 13.0624, 14.0669, 16.0759, 25.0731, 26.0809, 28.0875, 29.0858, 31.0893, 37.0746, 38.074, 40.0829, 41.085, 43.0741, 44.1026, 51.0858, 52.085, 54.0876, 56.0867, 57.102, 63.0733, 64.0716, 66.0857, 67.0915, 69.0936, 70.0659, 76.0755, 77.0798, 79.0845, 80.078, 82.1044, 84.0925, 93.0896, 94.0836, 96.085, 97.0901, 108.0849, 110.0988, 111.0853, 121.0863, 122.0689, 124.0801, 134.1214, 135.076, 137.0796, 138.0773, 150.0278, 151.0679, 164.0934, 166.0468, 180.0047,
Processing time: 0:00:03.445593

Results for the quried mass "36.082"

Formula	Mass differences	Num. used protons	Num. required extra protons	Atom names
C2N1	0.070	2	1	C4,C5,N10
C2N1	0.070	2	1	C4,C6,N9
C2N1	0.070	2	2	C5,C6,N9
C2N1	0.070	2	2	C5,C6,N11
C2N1	0.070	2	2	C5,C7,N12
C2N1	0.070	2	2	C5,C6,N10
C2N1	0.070	2	2	C5,C7,N10
C2N1	0.070	2	2	C6,C8,N11
C2N1	0.070	2	2	C7,C8,N12
C3	0.050	0	0	C5,C6,C7