findMass {RMassBank} | R Documentation

## Calculate exact mass

### Description

Retrieves the exact mass of the uncharged molecule. It works directly from the SMILES and therefore is used in the MassBank workflow (`mbWorkflow`) - there, all properties are calculated from the SMILES code retrieved from the database. (Alternatively, takes also the compound ID as parameter and looks it up.) Calculation relies on Rcdk.

### Usage

    findMass(cpdID_or_smiles, retrieval = "standard", mode = "pH")

### Arguments

`cpdID_or_smiles` | SMILES code or compound ID of the molecule. (Numerics are treated as compound ID).
`retrieval` | A value that determines whether the files should be handled either as "standard", if the compoundlist is complete, "tentative", if at least a formula is present or "unknown" if the only know thing is the m/z
`mode` | `"pH", "pNa", "pM", "pNH4", "mH", "mM", "mFA"` for different ions ([M+H]+, [M+Na]+, [M]+, [M+NH4]+, [M-H]-, [M]-, [M+FA]-). Only needed for retrieval="unknown"

### Value

Returns the exact mass of the uncharged molecule.

### Author(s)

Michael Stravs

### See Also

`findMz`

### Examples

    ##
    findMass("OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O")

[Package RMassBank version 3.2.0 Index]