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Table 2 Results for data set II searched against PubChem

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
  1. The results on the left were reported in [8]. The corresponding MetFrag results are on the right where the candidate search was restricted to the PubChem as of February 2006 (we retrieved slightly more candidates than reported by Hill et. al.). Only the best 47 and eight worst Metfrag results are shown, the full table is given as additional file 3.