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Calculate ionisation products for a SMILES structure

Source: R/ionisation_products.R
ionisationProducts.Rd

Calculate electrospray ionisation product m/z for a SMILES structure.

Usage

ionisationProducts(SMILES, adduct_rules_table = adduct_rules())

Arguments

SMILES

a valid SMILES string

adduct_rules_table

table of adduct rules. Defaults to adducts()

Value

A tibble containing the mass to charge ratios of electrospray ionisation products for the specified SMILES structure.

Examples

ionisationProducts(amino_acids$SMILES[1])
#> # A tibble: 58 × 4
#>    Adduct         `m/z` MF         Possible
#>    <chr>          <dbl> <chr>      <lgl>   
#>  1 [M+3Na]3+       52.7 C3H7NNa3O2 TRUE    
#>  2 [M+H+2Na]3+     45.3 C3H8NNa2O2 TRUE    
#>  3 [M+2H+Na]3+     38.0 C3H9NNaO2  TRUE    
#>  4 [M+3H]3+        30.7 C3H10NO2   TRUE    
#>  5 [2M+3H2O+2H]2+ 117.  C6H22N2O7  TRUE    
#>  6 [M+3ACN+2H]2+  107.  C9H18N4O2  TRUE    
#>  7 [M+2ACN+2H]2+   86.6 C7H15N3O2  TRUE    
#>  8 [M+2Na]2+       67.5 C3H7NNa2O2 TRUE    
#>  9 [M+ACN+2H]2+    66.0 C5H12N2O2  TRUE    
#> 10 [M+H+K]2+       64.5 C3H8KNO2   TRUE    
#> # … with 48 more rows