Bergapten; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+

Computational Annotation of MS Peaks (CAMP)

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Atom-Mass pairs

Submission id: CE000158

Outputs for Bergapten; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+

Database: MPI for Chemical Ecology, Jena, Germany
Entry ID: CE000158
Synonyms: Bergapten
Total mass: 216.1892
Formula: H8 C12 O4

Experimental information

MS type: MS2
Instrument: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
Instrument type: LC-ESI-ITFT
Ionization: ESI
Ionization mode: POSITIVE

CAMP general report:

Acceptable mass threshold: 2.0158
Out of range queried mass peaks: 226.49585,236.681595,
Replicated queried mass peaks: 60.199467, 99.774223, 106.287399, 106.412018, 117.069473, 133.063858, 145.064453, 173.059433, 189.054672, 202.025894, 202.341263, 216.697327, 217.049194, 217.584747, 218.052353,
Processing time: 0:00:03.059370

Results for the quried mass "201.709839"

Formula	Mass differences	Num. used protons	Num. required extra protons	Atom names
C11O4	0.453	6	1	C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,O13,O14,O15,O16
C12O3	0.496	10	2	C1,C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,O14,O15,O16
C12O3	0.496	10	2	C1,C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,O13,O14,O15