adduct2mass: converts ESI adduct names into table of monoisotopic masses

In WMBEdmands/compMS2Miner: an automatable metabolite identification, visualization and data-sharing R package for high-resolution LC-MS datasets

Description

converts ESI adduct names into table of monoisotopic masses

Usage

adduct2mass(adductNames = c("[M-H]-", "[2M+2CH3OH]2-", "[M-H+C2H4O2+Na]-"))

Arguments

adductNames

character vector of ESI adduct names in a specific form for example see default names c('[M-H]-', '[2M+2CH3OH]2-', '[M-H+C2H4O2+Na]-'). The function was developed and tested against the 128 and 133 different ESI adducts and in-source fragment names for accuracy.

Details

this function can be used to generate a table of ESI adducts for the metID.dbAnnotate function.

Value

data.frame of n rows corresponding to each adduct name and 5 columns:

1. "name" adduct name

2. "nmol" number of molecules (e.g. 2M-H = 2, M-H = 1)

3. "Ch" charge state

4. "massDiff" summed monoisotopic mass difference.

5. "mode" ion polarity based on adduct name (e.g. "]-" = 'neg", and "]+" = 'pos")

Source

element monoisotopic masses and natural abundances taken from http://www.sisweb.com/referenc/source/exactmas.htm, see ?exactMassEle.

References

1. Stanstrup, J., Gerlich, M., Dragsted, L.O. et al. Anal Bioanal Chem (2013) 405: 5037. doi:10.1007/s00216-013-6954-6

Examples

massDiffs <- adduct2mass(c('[M-H]-', '[2M+2CH3OH]2-', '[M-H+C2H4O2+Na]-'))

WMBEdmands/compMS2Miner documentation built on May 9, 2019, 10:04 p.m.