Caffeine; GC-EI-TOF; MS; n TMS; RT:724.344 sec

Computational Annotation of MS Peaks (CAMP)

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Submission id: OUF00133

Outputs for Caffeine; GC-EI-TOF; MS; n TMS; RT:724.344 sec

Database: Engineering department, Osaka Univ.
Entry ID: OUF00133
Synonyms: Caffeine
Total mass: 194.1902
Formula: H10 C8 O2 N4

Experimental information

MS type: MS
Instrument: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
Instrument type: GC-EI-TOF
Ionization mode: POSITIVE

CAMP general report:

Acceptable mass threshold: 2.0158
Out of range queried mass peaks:
Replicated queried mass peaks: 93.0, 94.0, 96.0, 97.0, 107.0, 108.0, 110.0, 111.0, 121.0, 122.0, 124.0, 125.0, 133.0, 134.0, 136.0, 137.0, 139.0, 140.0, 149.0, 150.0, 152.0, 153.0, 164.0, 165.0, 167.0, 193.0, 194.0, 196.0,
Processing time: 0:00:02.176196

Results for the quried mass "85.0"

Formula	Mass differences	Num. used protons	Num. required extra protons	Atom names
C3O2N1	0.061	3	0	C3,C7,C8,N12,O13,O14
C3O1N2	0.084	5	2	C1,C5,C7,N10,N12,O13
C3O1N2	0.084	5	2	C2,C7,C8,N11,N12,O13
C2O2N2	0.041	1	1	C7,C8,N11,N12,O13,O14