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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.
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BMC Bioinformatics

ISSN: 1471-2105

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