Calculate the m/z of a mass

Calculate the mass to charge ratio for a given molecular mass, adduct, isotope and transformation.

Usage

calcMZ(
  M,
  adduct = "[M+H]1+",
  isotope = NA,
  transformation = NA,
  adduct_rules_table = adduct_rules(),
  isotope_rules_table = isotope_rules(),
  transformation_rules_table = transformation_rules()
)

Arguments

M

molecular mass

adduct

adduct to apply

isotope

isotope to apply

transformation

transformation to apply

adduct_rules_table

adduct table containing available adduct rules. Defaults to adducts().

isotope_rules_table

isotope table containing available isotope rules. Defaults to isotopes().

transformation_rules_table

transformations table containing available transformations rules. Defaults to transformations().

Examples

calcMZ(
  M = 116.05182,
  adduct = '[M+H]1+',
  isotope = '13C',
  transformation = 'M - [O] + [NH2]')
#> [1] 118.08626