From: MetFrag relaunched: incorporating strategies beyond in silico fragmentation
CSID | 6386 | 69438 | 6388 |
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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 |