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Table 1 Neutral loss rules

From: In silico fragmentation for computer assisted identification of metabolite mass spectra

Ion Modea Exact Massb Topological Fragmentc Neutral Lossd Maximum Distancee
+ - 18.0106 OH H2O 3
+ - 27.0109 CN HCN 3
+ - 17.0266 NH2 NH3 3
+ - 30.0106 COH CH2O 3
+ 46.0055 COOH HCOOH 3
  1. These rules are applied to the initial candidate structures to account for rearrangements during the tandem MS fragmentation, i.e. neutral losses of unconnected fragments: aionisation mode where this rule can be applied, bexact mass in Da of the neutral loss, cmolecular formula of the characteristic fragment, dall atoms that are removed, e maximum number of bonds traversed to match neutral loss.