Bergapten; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+

Computational Annotation of MS Peaks (CAMP)

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Atom-Mass pairs

Submission id: CE000159

Outputs for Bergapten; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+

Database: MPI for Chemical Ecology, Jena, Germany
Entry ID: CE000159
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:
Replicated queried mass peaks: 76.971733, 82.496254, 115.053749, 121.151566, 133.208145, 145.064484, 161.878036, 173.059341, 175.39238, 202.025772, 202.337418, 217.397736, 218.052399,
Processing time: 0:00:02.947963

Results for the quried mass "95.912209"

Formula	Mass differences	Num. used protons	Num. required extra protons	Atom names
C4O3	0.129	0	0	C6,C9,C10,C11,O13,O15,O16
C8	0.173	0	0	C2,C4,C5,C6,C7,C8,C9,C10
C8	0.173	0	0	C2,C3,C4,C6,C7,C8,C9,C10
C8	0.173	0	0	C2,C3,C6,C7,C8,C9,C10,C12
C8	0.173	0	0	C2,C3,C4,C5,C7,C8,C11,C12
C8	0.173	0	0	C2,C3,C6,C7,C8,C9,C10,C11
C8	0.173	0	0	C2,C3,C6,C7,C8,C9,C11,C12
C8	0.173	0	0	C2,C4,C5,C6,C7,C8,C9,C12
C8	0.173	0	0	C2,C4,C5,C6,C7,C8,C10,C12
C8	0.173	0	0	C2,C4,C6,C7,C8,C9,C10,C12
C8	0.173	0	0	C2,C3,C4,C6,C7,C8,C9,C12
C8	0.173	0	0	C2,C3,C4,C6,C7,C8,C10,C12
C8	0.173	0	0	C2,C3,C6,C7,C8,C10,C11,C12
C8	0.173	0	0	C2,C3,C4,C5,C7,C8,C9,C12
C8	0.173	0	0	C2,C3,C4,C5,C7,C8,C10,C12
C8	0.173	0	0	C2,C3,C4,C7,C8,C10,C11,C12
C8	0.173	0	0	C2,C3,C7,C8,C9,C10,C11,C12
C8	0.173	0	0	C2,C3,C6,C7,C9,C10,C11,C12
C8	0.173	0	0	C2,C3,C4,C7,C8,C9,C11,C12
C8	0.173	0	0	C2,C4,C5,C7,C8,C9,C10,C12
C8	0.173	0	0	C4,C5,C6,C7,C8,C9,C10,C12
C5O2	0.172	4	0	C1,C4,C5,C8,C12,O14,O15
C5O2	0.172	4	1	C4,C5,C6,C9,C10,O15,O16
C5O2	0.172	4	2	C3,C6,C9,C10,C11,O13,O16