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Table 6 Top MetFrag2.2 candidates for unknown at m/z 199.0428 with different settings

From: MetFrag relaunched: incorporating strategies beyond in silico fragmentation

CSID

6386

69438

6388

 

Original results (134 candidates)

 Rank (n = 134)

1

6

90

 #Peaks explained

5

5

5

 CDK log \(P/S_{C_{{\mathrm{RT}}}}\)

1.44/0.167

1.50/0.161

2.02/0.107

 \(\sum S_{C_{{\mathrm{Refs}}}}\)

\(94+15+7+70=186\)

\(179+1+0+40=220\)

\(32+0+0+21=53\)

Substructure interpretation

 Included

S(=O)(=O)O

S(=O)(=O)O

CCc1ccc(cc1)S(=O)(=O)O

 Excluded

S(=O)(=O)OC

 Comment

No ethyl loss in MS/MS

Disproven via standard

Present in suspect list

  1. Structures overlaid with the included substructure were generated with AMBIT [57]. See text for details