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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