Processed databases
Atom-Mass pairs
Outputs for (S)-Mandelic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
Database: Institute for Advanced Biosciences, Keio Univ.
Entry ID: KO001419
Synonyms: (S)-Mandelate, (S)-Mandelic acid, (S)-2-Hydroxy-2-phenylacetic acid, (S)-2-Hydroxy-2-phenylacetate
Total mass: 152.147
Formula: H8 C8 O3
Experimental information
MS type: MS2
Instrument: API3000, Applied Biosystems
Instrument type: LC-ESI-QQ
Ionization mode: NEGATIVE
CAMP general report:
Acceptable mass threshold: 2.0158Out of range queried mass peaks:
Replicated queried mass peaks: 108.3,
Processing time: 0:00:01.605411
Results for the quried mass "77.2"
| Formula | Mass differences | Num. used protons | Num. required extra protons | Atom names |
| C5O1 | 0.139 | 1 | 0 | C4,C5,C6,C7,C8,O10 |
| C5O1 | 0.139 | 1 | 0 | C4,C5,C6,C7,C8,O11 |
| C5O1 | 0.139 | 1 | 0 | C1,C2,C4,C6,C7,O9 |
| C5O1 | 0.139 | 1 | 0 | C1,C3,C5,C6,C7,O9 |
| C5O1 | 0.139 | 1 | 0 | C2,C4,C6,C7,C8,O10 |
| C5O1 | 0.139 | 1 | 0 | C2,C4,C6,C7,C8,O11 |
| C5O1 | 0.139 | 1 | 0 | C2,C4,C5,C6,C7,O9 |
| C5O1 | 0.139 | 1 | 0 | C2,C4,C6,C7,C8,O9 |
| C5O1 | 0.139 | 1 | 0 | C3,C5,C6,C7,C8,O10 |
| C5O1 | 0.139 | 1 | 0 | C3,C5,C6,C7,C8,O11 |
| C5O1 | 0.139 | 1 | 0 | C3,C4,C5,C6,C7,O9 |
| C5O1 | 0.139 | 1 | 0 | C3,C5,C6,C7,C8,O9 |
| C6 | 0.096 | 5 | 0 | C1,C2,C3,C4,C5,C6 |