massbank_alkanes {mssearchr}

Mass spectra of alkanes

Description

Electron ionization mass spectra of alkanes from the MassBank database (version 2023.11).

Usage

massbank_alkanes

Format

A list of nested lists. Each nested list is a mass spectrum. Each nested list contains the following elements (a more detailed description can be found in the official documentation of MassBank):

name

A string. Name of the chemical compound analyzed.

synon

A character vector. Alternative chemical names. The element may be absent for certain mass spectra.

db_no

A string. Identifier of the MassBank record.

inchikey

A string. InChIKey.

inchi

A string. IUPAC International Chemical Identifier (InChI Code).

smiles

A string. SMILES string

spectrum_type

A string. MSn type of data.

instrument_type

A string. Type of instrument.

instrument

A string. Commercial name and manufacturer of instrument.

ion_mode

A string. Polarity of ion detection.

formula

A string. Chemical formula.

mw

A string. Nominal mass.

exactmass

A string. Exact mass.

comments

A string. Comments.

splash

A string. Hashed identifier of mass spectra.

library

A string. The name and version of the database.

mz

A numeric vector. Mass values of mass spectral peaks.

intst

A numeric vector. Intensities of mass spectral peaks.

Source

MassBank (version 2023.11).