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Information of a Compound

Source: R/DB.R
compInfo.Rd

Displays basic information of a compound in the MS library.

Usage

compInfo(comp.id, id.database = mslib)

Arguments

comp.id

The DB.Id number of the compound.

id.database

The mass-spectra library to be compared with the empirical spectra. By default, the MassBank - Mass Bank of North America (MoNa) database are employed (mslib object).

Details

Returns details on a given compound such as the synonyms, CAS, KEGG, retention index, among others.

See also

findComp

Examples

# finding proline
findComp("proline")
#>   DB.Id           Compound Name      CAS      Formula
#> 1    42        L-Proline (2TMS) 147-85-3 C11H25NO2Si2
#> 2   406 L-Hydroxyproline (3TMS)  51-35-4 C14H33NO3Si3

# we see that proline 2TMS has the DB.Id number 42, then:
compInfo(42)
#> Name: L-Proline (2TMS)
#> Synonyms: L-alpha-Pyrrolidinecarboxylic acid ,L-(-)-Proline ,Pyrrolidine-2-carboxylic acid ,L-PROLINE ,L-Proline ,Pro ,(S)-Pyrrolidine-2-carboxylic acid ,(S)-(-)-PROLINE ,2-Pyrrolidinecarboxylic acid
#> CAS: 147-85-3
#> Formula: C11H25NO2Si2
#> MW: 0
#> KEGG: C00148
#> RI (FAME & Var5): 0
#> RI (ALK & Var5): 1294.1
#> RI (FAME & MDN35): 0
#> RI (ALK & MDN35): 
#> ------------------------------- 
#> Comment: Authors: RIKEN. Date: 2014-08-29T17:54:17Z