Processed databases
Atom-Mass pairs
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: 2.0158Out 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 "76.580811"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C5O1 | 0.480 | 1 | 0 | C2,C3,C7,C10,C11,O16 |
| C5O1 | 0.480 | 1 | 0 | C2,C3,C6,C10,C11,O16 |
| C5O1 | 0.480 | 1 | 0 | C2,C7,C8,C9,C12,O15 |
| C5O1 | 0.480 | 1 | 0 | C2,C6,C7,C9,C10,O15 |
| C5O1 | 0.480 | 1 | 0 | C2,C3,C7,C11,C12,O14 |
| C5O1 | 0.480 | 1 | 0 | C2,C3,C7,C10,C11,O13 |
| C5O1 | 0.480 | 1 | 0 | C2,C3,C7,C11,C12,O13 |
| C5O1 | 0.480 | 1 | 0 | C2,C3,C7,C11,C12,O16 |
| C5O1 | 0.480 | 1 | 0 | C2,C4,C7,C8,C12,O14 |
| C5O1 | 0.480 | 1 | 0 | C2,C6,C7,C9,C10,O16 |
| C5O1 | 0.480 | 1 | 0 | C2,C6,C7,C10,C11,O16 |
| C5O1 | 0.480 | 1 | 0 | C2,C6,C7,C10,C12,O14 |
| C5O1 | 0.480 | 1 | 0 | C2,C7,C8,C9,C12,O14 |
| C5O1 | 0.480 | 1 | 0 | C2,C7,C8,C10,C12,O16 |
| C5O1 | 0.480 | 1 | 0 | C2,C7,C10,C11,C12,O16 |
| C5O1 | 0.480 | 1 | 0 | C2,C3,C7,C10,C12,O14 |
| C5O1 | 0.480 | 1 | 0 | C2,C3,C7,C10,C12,O16 |
| C5O1 | 0.480 | 1 | 0 | C3,C6,C9,C10,C11,O16 |
| C5O1 | 0.480 | 1 | 0 | C3,C7,C10,C11,C12,O16 |
| C5O1 | 0.480 | 1 | 0 | C2,C3,C6,C7,C10,O16 |
| C5O1 | 0.480 | 1 | 0 | C2,C3,C7,C8,C12,O14 |
| C5O1 | 0.480 | 1 | 0 | C3,C6,C7,C10,C11,O16 |
| C5O1 | 0.480 | 1 | 0 | C4,C5,C6,C9,C10,O15 |
| C5O1 | 0.480 | 1 | 0 | C4,C5,C8,C9,C12,O15 |
| C5O1 | 0.480 | 1 | 0 | C4,C6,C8,C9,C10,O16 |
| C5O1 | 0.480 | 1 | 0 | C4,C7,C8,C10,C12,O16 |
| C5O1 | 0.480 | 1 | 0 | C4,C5,C6,C8,C9,O15 |
| C5O1 | 0.480 | 1 | 0 | C4,C5,C7,C8,C12,O15 |
| C5O1 | 0.480 | 1 | 0 | C4,C6,C8,C9,C12,O14 |
| C5O1 | 0.480 | 1 | 0 | C4,C6,C8,C9,C10,O15 |
| C5O1 | 0.480 | 1 | 0 | C4,C7,C8,C10,C12,O14 |
| C5O1 | 0.480 | 1 | 0 | C4,C7,C8,C9,C12,O15 |
| C5O1 | 0.480 | 1 | 0 | C4,C5,C8,C9,C12,O14 |
| C5O1 | 0.480 | 1 | 0 | C5,C6,C7,C9,C10,O15 |
| C5O1 | 0.480 | 1 | 0 | C5,C7,C8,C9,C12,O15 |
| C5O1 | 0.480 | 1 | 0 | C4,C5,C7,C8,C12,O14 |
| C5O1 | 0.480 | 1 | 0 | C5,C6,C8,C9,C10,O15 |
| C5O1 | 0.480 | 1 | 0 | C5,C6,C8,C9,C12,O15 |
| C5O1 | 0.480 | 1 | 0 | C6,C7,C8,C9,C12,O14 |
| C5O1 | 0.480 | 1 | 0 | C6,C7,C8,C9,C12,O15 |
| C5O1 | 0.480 | 1 | 0 | C6,C7,C8,C10,C12,O14 |
| C5O1 | 0.480 | 1 | 0 | C6,C7,C8,C10,C12,O16 |
| C5O1 | 0.480 | 1 | 0 | C6,C7,C9,C10,C12,O15 |
| C5O1 | 0.480 | 1 | 0 | C6,C7,C10,C11,C12,O16 |
| C5O1 | 0.480 | 1 | 0 | C6,C7,C9,C10,C12,O14 |
| C5O1 | 0.480 | 1 | 0 | C6,C8,C9,C10,C11,O16 |
| C5O1 | 0.480 | 1 | 0 | C6,C8,C9,C10,C12,O16 |
| C5O1 | 0.480 | 1 | 0 | C6,C8,C9,C10,C12,O14 |
| C5O1 | 0.480 | 1 | 0 | C6,C7,C9,C10,C11,O16 |
| C5O1 | 0.480 | 1 | 0 | C6,C7,C8,C9,C10,O16 |
| C5O1 | 0.480 | 1 | 0 | C6,C7,C8,C9,C10,O15 |
| C5O1 | 0.480 | 1 | 0 | C6,C8,C9,C10,C12,O15 |
| C5O1 | 0.480 | 1 | 0 | C6,C7,C9,C10,C12,O16 |
| C5O1 | 0.480 | 1 | 1 | C7,C8,C9,C10,C12,O16 |
| C5O1 | 0.480 | 1 | 1 | C7,C8,C9,C10,C12,O15 |
| C5O1 | 0.480 | 1 | 1 | C7,C8,C10,C11,C12,O16 |
| C5O1 | 0.480 | 1 | 1 | C7,C8,C9,C10,C12,O14 |
| C6 | 0.485 | 4 | 1 | C2,C4,C5,C7,C8,C12 |
| C6 | 0.485 | 4 | 1 | C2,C3,C4,C7,C8,C12 |
| C6 | 0.485 | 4 | 1 | C2,C3,C6,C7,C9,C10 |
| C6 | 0.485 | 4 | 1 | C2,C3,C6,C7,C10,C11 |
| C6 | 0.485 | 4 | 1 | C2,C3,C6,C7,C10,C12 |
| C6 | 0.485 | 4 | 1 | C4,C5,C6,C8,C9,C10 |
| C6 | 0.485 | 4 | 1 | C4,C5,C6,C8,C9,C12 |