From: In silico fragmentation for computer assisted identification of metabolite mass spectra
Compound | Candidates | MassFrontier Rank | Candidates | MetFrag Rank | Cluster Rank |
---|---|---|---|---|---|
Thioridazine | 849 | 1 | 1091 | 1 | 1 |
Bumetanide | 619 | 10 | 768 | 1 | 1 |
Piperacetazine | 494 | 1 | 626 | 1 | 1 |
Sufentanil | 445 | 1 | 512 | 1 | 1 |
Diphenoxylate | 333 | 4 | 369 | 1 | 1 |
Tetracaine | 308 | 22 | 362 | 1 | 1 |
Remifentanil | 246 | 1 | 286 | 1 | 1 |
Hydroxybutorphanol | 180 | 2 | 201 | 1 | 1 |
Alfentanil | 134 | 1 | 162 | 1 | 1 |
Etamiphylline | 100 | 3 | 104 | 1 | 1 |
Ergoloid Mesylate | 7 | 1 | 10 | 1 | 1 |
Gallamine | 10 | 1 | 8 | 1 | 1 |
Thonzide | 4 | 1 | 4 | 1 | 1 |
Spectinomycin | 310 | 1 | 361 | 2 | 1 |
Methionine Enkephalin | 66 | 1 | 68 | 2 | 1 |
Leucine Enkephalin | 53 | 2 | 60 | 2 | 1 |
Dihydroergotamine | 35 | 1 | 38 | 2 | 1 |
Thiothixene | 726 | 1 | 909 | 3 | 1 |
Etodolac | 420 | 1 | 580 | 3 | 1 |
Prednisolone Tebutate | 143 | 4 | 165 | 3 | 1 |
Oxybutynin | 114 | 6 | 156 | 3 | 1 |
Apramycin | 54 | 1 | 60 | 3 | 1 |
Tenoxicam | 28 | 1 | 34 | 3 | 1 |
Vecuronium | 3 | 1 | 4 | 3 | 1 |
Methylergonovine | 515 | 1 | 629 | 6 | 1 |
Rolitetracycline | 105 | 1 | 151 | 6 | 1 |
Oxytetracycline | 483 | 4 | 614 | 11 | 1 |
Tetracycline | 529 | 5 | 673 | 19 | 1 |
Thiethylperazine | 569 | 2 | 671 | 2 | 2 |
Acetophenazine | 435 | 1 | 546 | 2 | 2 |
Mebeverine | 96 | 2 | 112 | 2 | 2 |
Salmeterol | 32 | 1 | 37 | 2 | 2 |
Terfenadine | 34 | 1 | 35 | 2 | 2 |
Boldenone Undecylenate | 21 | 2 | 32 | 2 | 2 |
Buspirone | 36 | 1 | 31 | 2 | 2 |
Gingerol | 182 | 2 | 195 | 3 | 2 |
Betaxolol | 190 | 5 | 259 | 4 | 2 |
Fenoterol | 370 | 5 | 521 | 6 | 2 |
Taurocholate | 59 | 4 | 65 | 9 | 2 |
Aminophylline | 94 | 21 | 176 | 3 | 3 |
Sulfadimethoxine | 94 | 18 | 145 | 3 | 3 |
Adiphenine | 623 | 6 | 796 | 4 | 3 |
Perindopril | 102 | 2 | 119 | 6 | 3 |
Sulfasalazine | 106 | 5 | 116 | 6 | 3 |
Anileridine | 563 | 251 | 668 | 7 | 3 |
Prednisolone | 269 | 13 | 363 | 8 | 3 |
Adenosine Diphosphate | 32 | 3 | 46 | 9 | 3 |
⋮ | ⋮ | ⋮ | ⋮ | ⋮ | ⋮ |
Tetramisole | 120 | 1 | 123 | 85 | 79 |
Oxaprozin | 461 | 101 | 607 | 143 | 94 |
Antipyrine | 306 | 97 | 341 | 122 | 104 |
Mefenamic Acid | 579 | 328 | 633 | 146 | 124 |
Strychnine | 664 | 575 | 882 | 259 | 171 |
Dimefline | 644 | 644 | 876 | 294 | 175 |
Ormetoprim | 270 | 124 | 317 | 233 | 191 |
Strychnine N-oxide | 1185 | 1098 | 1672 | 1012 | 618 |
Average: | 272.2 (± 24.2) | 44.2 (± 14.1) | 338.4 (± 31.5) | 34.2 (± 10.9) | 21.6 (± 6.8) |
Median: | 183.5 | 4 | 231.5 | 8 | 4 |
75% Quantile: | 431.3 | 17.5 | 518.8 | 19 | 11.8 |
Std. Deviation: | 244.1 | 142.4 | 318.1 | 109.8 | 69.1 |