Calculate exact mass

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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

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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

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

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