Formation rules for electrospray ionisation adducts
Format
A tibble containing 58 rows and 6 columns
- Name
Adduct name
- Charge
Charge added
- xM
Number of M needed
- Add
Mass value change
- Nelec
Electron change
- AddAt
pseudo formula of the atoms to be added to the molecular formula of one M
- RemAt
pseudo formula of the atoms to be removed to the molecular formula of one M
- AddEx
pseudo formula of the atoms to be added to the final ionisation product molecular formula
- RemEx
pseudo formula of the atoms to be removed to the final ionisation product molecular formula
- Rule
Structural rule for formation
Examples
adduct_names()
#> [1] "[M+3Na]3+" "[M+H+2Na]3+" "[M+2H+Na]3+"
#> [4] "[M+3H]3+" "[2M+3H2O+2H]2+" "[M+3ACN+2H]2+"
#> [7] "[M+2ACN+2H]2+" "[M+2Na]2+" "[M+ACN+2H]2+"
#> [10] "[M+H+K]2+" "[M+H+Na]2+" "[M+H+NH4]2+"
#> [13] "[M+2H]2+" "[M+2H-H2O-NH3]2+" "[2M+ACN+Na]1+"
#> [16] "[2M+ACN+H]1+" "[2M+K]1+" "[2M+K41]1+"
#> [19] "[2M+Na]1+" "[2M+NH4]1+" "[2M+H]1+"
#> [22] "[M+IsoProp+Na+H]1+" "[M+2ACN+H]1+" "[M+DMSO+H]1+"
#> [25] "[M+2K-H]1+" "[M+ACN+Na]1+" "[M+IsoProp+H]1+"
#> [28] "[M+2Na-H]1+" "[M+ACN+H]1+" "[M+K]1+"
#> [31] "[M+K41]1+" "[M+H+CH3OH]1+" "[M+Na]1+"
#> [34] "[M+NH4]1+" "[M+H]1+" "[M1+.]1+"
#> [37] "[M+H-NH3]1+" "[M+H-H2O]1+" "[M+H-FA]1+"
#> [40] "M" "[3M-H]1-" "[2M+Hac-H]1-"
#> [43] "[2M+FA-H]1-" "[2M+Na-2H]1-" "[2M-H]1-"
#> [46] "[M+TFA-H]1-" "[M+Br]1-" "[M+Hac-H]1-"
#> [49] "[M+FA-H]1-" "[M+K-2H]1-" "[M+K41-2H]1-"
#> [52] "[M+Cl]1-" "[M+Cl37]1-" "[M+Na-2H]1-"
#> [55] "[M1-.]1-" "[M-H]1-" "[M-2H]2-"
#> [58] "[M-3H]3-"
adduct_rules()
#> # A tibble: 58 × 12
#> Name Charge xM Add Nelec AddAt RemAt AddEx RemEx Rule Default Isoto…¹
#> <chr> <int> <int> <dbl> <int> <chr> <chr> <chr> <chr> <chr> <int> <dbl>
#> 1 [M+3N… 3 1 23.0 -3 NA NA Na3 NA HBA2… 0 0
#> 2 [M+H+… 3 1 15.7 -3 NA NA Na2H NA HBA2… 0 0
#> 3 [M+2H… 3 1 8.33 -3 NA NA NaH2 NA HBA2… 0 0
#> 4 [M+3H… 3 1 1.01 -3 NA NA H3 NA HBA2… 0 0
#> 5 [2M+3… 2 2 28.0 -2 NA NA H8O3 NA HBA2… 0 0
#> 6 [M+3A… 2 1 62.5 -2 NA NA C6H1… NA HBA2… 0 0
#> 7 [M+2A… 2 1 42.0 -2 NA NA C4H8… NA HBA2… 0 0
#> 8 [M+2N… 2 1 23.0 -2 NA NA Na2 NA HBA2… 1 0
#> 9 [M+AC… 2 1 21.5 -2 NA NA C2H5N NA HBA2… 0 0
#> 10 [M+H+… 2 1 20.0 -2 NA NA KH NA HBA2… 1 0
#> # … with 48 more rows, and abbreviated variable name ¹Isotopic