Processed databases
Atom-Mass pairs
Outputs for Bergapten; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
Database: MPI for Chemical Ecology, Jena, Germany
Entry ID: CE000161
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: 2.0158Out of range queried mass peaks: 244.618851,
Replicated queried mass peaks: 84.131836, 117.06945, 143.048798, 160.048477, 171.054428, 174.030853, 202.025665, 203.028442, 218.052368,
Processing time: 0:00:03.170785
Results for the quried mass "95.829552"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C4O3 | 0.211 | 0 | 0 | C6,C9,C10,C11,O13,O15,O16 |
| C4O3 | 0.211 | 0 | 0 | C7,C10,C11,C12,O13,O14,O16 |
| C8 | 0.256 | 0 | 0 | C2,C4,C5,C6,C7,C8,C9,C10 |
| C8 | 0.256 | 0 | 0 | C2,C3,C4,C6,C7,C8,C9,C10 |
| C8 | 0.256 | 0 | 0 | C2,C3,C6,C7,C8,C9,C10,C12 |
| C8 | 0.256 | 0 | 0 | C2,C3,C4,C5,C7,C8,C11,C12 |
| C8 | 0.256 | 0 | 0 | C2,C3,C6,C7,C8,C9,C10,C11 |
| C8 | 0.256 | 0 | 0 | C2,C3,C6,C7,C8,C9,C11,C12 |
| C8 | 0.256 | 0 | 0 | C2,C4,C5,C6,C7,C8,C9,C12 |
| C8 | 0.256 | 0 | 0 | C2,C4,C5,C6,C7,C8,C10,C12 |
| C8 | 0.256 | 0 | 0 | C2,C4,C6,C7,C8,C9,C10,C12 |
| C8 | 0.256 | 0 | 0 | C2,C3,C4,C6,C7,C8,C10,C12 |
| C8 | 0.256 | 0 | 0 | C2,C3,C4,C5,C7,C8,C10,C12 |
| C8 | 0.256 | 0 | 0 | C2,C3,C4,C7,C8,C10,C11,C12 |
| C8 | 0.256 | 0 | 0 | C2,C3,C7,C8,C9,C10,C11,C12 |
| C8 | 0.256 | 0 | 0 | C2,C3,C6,C7,C9,C10,C11,C12 |
| C8 | 0.256 | 0 | 0 | C2,C3,C4,C5,C7,C8,C9,C12 |
| C8 | 0.256 | 0 | 0 | C2,C3,C4,C6,C7,C8,C9,C12 |
| C8 | 0.256 | 0 | 0 | C2,C3,C4,C7,C8,C9,C11,C12 |
| C8 | 0.256 | 0 | 0 | C4,C5,C6,C7,C8,C9,C10,C12 |
| C8 | 0.256 | 0 | 0 | C2,C3,C6,C7,C8,C10,C11,C12 |
| C5O2 | 0.254 | 4 | 1 | C2,C3,C6,C10,C11,O13,O16 |
| C5O2 | 0.254 | 4 | 2 | C2,C3,C7,C10,C11,O13,O16 |