findMz.formula {RMassBank}R Documentation

Find the exact mass +/- a given margin for a given formula or its ions and adducts.

Description

Find the exact mass +/- a given margin for a given formula or its ions and adducts.

Usage

findMz.formula(formula, mode = "pH", ppm = 10, deltaMz = 0)

Arguments

formula

The molecular formula in text or list format (see formulastring.to.list

mode

"pH", "pNa", "pM", "pNH4", "mH", "mM", "mFA" for different ions ([M+H]+, [M+Na]+, [M]+, [M+NH4]+, [M-H]-, [M]-, [M+FA]-). "" for the uncharged molecule.

ppm

The ppm margin to add/subtract

deltaMz

The absolute mass to add/subtract. Cumulative with ppm

Value

A list(mzMin=, mzCenter=, mzMax=) with the masses.

Author(s)

Michael A. Stravs, Eawag <michael.stravs@eawag.ch>

See Also

findMz

Examples

findMz.formula("C6H6")

[Package RMassBank version 3.0.0 Index]