Processed databases
Atom-Mass pairs
Outputs for 6,7-Dihydroxycoumarin; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
Database: Plant Science Center, RIKEN
Entry ID: PR100939
Synonyms: 6,7-Dihydroxycoumarin, Esculetin, Cichorigenin, Aesculetin, 6,7-dihydroxy-2-benzopyrone, Esculetol, Cichoriin aglycon, 6,7-Dihydroxy-2H-1-benzopyran-2-one, Esculin aglycon
Total mass: 178.1413
Formula: H6 C9 O4
Experimental information
MS type: MS2
Instrument: UPLC Q-Tof Premier, Waters
Instrument type: LC-ESI-QTOF
Ionization: ESI
Ionization mode: NEGATIVE
CAMP general report:
Acceptable mass threshold: 2.0158Out of range queried mass peaks:
Replicated queried mass peaks: 65.0418, 67.0193, 77.0404, 81.0352, 91.0192, 95.0125, 104.0265, 107.014, 133.0288,
Processing time: 0:00:02.216139
Results for the quried mass "79.0197"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C5O1 | 0.057 | 3 | 1 | C1,C2,C5,C8,C9,O13 |
| C5O1 | 0.057 | 3 | 0 | C1,C2,C4,C8,C9,O13 |
| C5O1 | 0.057 | 3 | 0 | C1,C3,C5,C6,C7,O11 |
| C5O1 | 0.057 | 3 | 0 | C1,C4,C5,C7,C8,O11 |
| C5O1 | 0.057 | 3 | 0 | C1,C2,C3,C5,C6,O10 |
| C5O1 | 0.057 | 3 | 0 | C1,C2,C3,C5,C9,O12 |
| C5O1 | 0.057 | 3 | 1 | C1,C2,C5,C8,C9,O12 |
| C5O1 | 0.057 | 3 | 0 | C1,C2,C3,C5,C9,O13 |
| C5O1 | 0.057 | 3 | 1 | C1,C3,C5,C8,C9,O13 |
| C5O1 | 0.057 | 3 | 1 | C1,C3,C5,C6,C8,O13 |
| C5O1 | 0.057 | 3 | 0 | C1,C3,C5,C6,C7,O10 |
| C5O1 | 0.057 | 3 | 0 | C1,C3,C5,C6,C8,O10 |
| C5O1 | 0.057 | 3 | 1 | C1,C4,C5,C7,C8,O13 |
| C5O1 | 0.057 | 3 | 1 | C1,C4,C5,C8,C9,O13 |
| C5O1 | 0.057 | 3 | 0 | C1,C2,C3,C5,C8,O13 |
| C5O1 | 0.057 | 3 | 1 | C2,C3,C5,C8,C9,O13 |
| C5O1 | 0.057 | 3 | 1 | C2,C4,C7,C8,C9,O13 |
| C5O1 | 0.057 | 3 | 0 | C1,C2,C4,C5,C8,O13 |
| C5O1 | 0.057 | 3 | 1 | C2,C4,C5,C8,C9,O13 |
| C5O1 | 0.057 | 3 | 0 | C3,C4,C5,C7,C8,O11 |
| C5O1 | 0.057 | 3 | 1 | C3,C4,C6,C7,C8,O13 |
| C5O1 | 0.057 | 3 | 1 | C3,C4,C5,C7,C8,O13 |
| C5O1 | 0.057 | 3 | 1 | C3,C4,C5,C8,C9,O13 |
| C5O1 | 0.057 | 3 | 0 | C3,C4,C5,C6,C8,O10 |
| C5O1 | 0.057 | 3 | 0 | C3,C4,C6,C7,C8,O11 |
| C5O1 | 0.057 | 3 | 0 | C3,C4,C6,C7,C8,O10 |
| C5O1 | 0.057 | 3 | 1 | C3,C5,C6,C7,C8,O11 |
| C5O1 | 0.057 | 3 | 2 | C3,C5,C6,C8,C9,O13 |
| C5O1 | 0.057 | 3 | 2 | C3,C5,C6,C7,C8,O13 |
| C5O1 | 0.057 | 3 | 0 | C3,C4,C5,C6,C7,O10 |
| C5O1 | 0.057 | 3 | 1 | C3,C5,C6,C7,C8,O10 |
| C5O1 | 0.057 | 3 | 0 | C3,C4,C5,C6,C7,O11 |
| C5O1 | 0.057 | 3 | 1 | C3,C4,C5,C6,C8,O13 |
| C5O1 | 0.057 | 3 | 1 | C4,C5,C6,C7,C8,O10 |
| C5O1 | 0.057 | 3 | 2 | C4,C6,C7,C8,C9,O13 |
| C5O1 | 0.057 | 3 | 2 | C4,C5,C7,C8,C9,O13 |
| C5O1 | 0.057 | 3 | 2 | C4,C5,C6,C7,C8,O13 |
| C5O1 | 0.057 | 3 | 1 | C4,C5,C6,C7,C8,O11 |
| C4O2 | 0.014 | 1 | 0 | C1,C5,C8,C9,O12,O13 |
| C4O2 | 0.014 | 1 | 0 | C1,C2,C8,C9,O12,O13 |
| C4O2 | 0.014 | 1 | 0 | C2,C4,C8,C9,O12,O13 |
| C4O2 | 0.014 | 1 | 0 | C2,C5,C8,C9,O12,O13 |
| C4O2 | 0.014 | 1 | 0 | C1,C2,C5,C9,O12,O13 |
| C4O2 | 0.014 | 1 | 0 | C3,C5,C8,C9,O12,O13 |
| C4O2 | 0.014 | 1 | 0 | C3,C5,C6,C8,O10,O13 |
| C4O2 | 0.014 | 1 | 0 | C3,C5,C6,C7,O10,O11 |
| C4O2 | 0.014 | 1 | 0 | C4,C5,C8,C9,O12,O13 |
| C4O2 | 0.014 | 1 | 0 | C4,C6,C7,C8,O10,O13 |
| C4O2 | 0.014 | 1 | 0 | C4,C7,C8,C9,O12,O13 |
| C4O2 | 0.014 | 1 | 0 | C4,C7,C8,C9,O11,O13 |
| C4O2 | 0.014 | 1 | 0 | C4,C5,C7,C8,O11,O13 |
| C4O2 | 0.014 | 1 | 0 | C4,C6,C7,C8,O11,O13 |
| C4O2 | 0.014 | 1 | 0 | C4,C6,C7,C8,O10,O11 |