Substructure_masses: Collection of mass spectral fragment/ neutral loss/ adduct...

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

Description

This dataset contains information on substructures and Electrospray adducts/ artefacts manually curated from literature sources. The variables are as follows:

Usage

data(Substructure_masses)

Format

A data frame with 263 rows and 16 variables

Details

• Entry_no. substructure number (1 – 268)

• SubStructure. numeric logical (0 and 1) is the entry a fragment/neutral loss substructure.

• ESI_adduct. numeric logical (0 and 1) is the entry an atmospheric pressure/ electrospray adduct.

• SubStructure_type. parent substructure type (e.g. sulfate, glucuronide)

• Abbrev_name. abbreviated name of substructure type within square brackets. This abbreviated version can be displayed more easily within a results table for instance (e.g. [PC_184]).

• name. Full descriptive name of the neutral loss/ fragment/ electrospray adduct within a square bracket (e.g. [NAcCysteine Acetamide]).

• IUPAC. IUPAC name for fragment/ neutral loss.

• SMILES. Canonical SMILES code of fragment/ neutral losses.

• molecular_formula. Molecular formula of fragment/ neutral losses.

• monoisotopic_weight. Monoisotopic weight of fragment/ neutral losses. (0.9840156 – 388.0853100)

• Neut_loss. numeric logical (0 and 1) is the entry a neutral loss.

• frag. numeric logical (0 and 1) is the entry a fragment.

• pos. numeric logical (0 and 1) is the entry found in positive mode.

• neg. numeric logical (0 and 1) is the entry found in negative mode.

• mass_shift. the expected monoisotopic mass shift associated with this substructure/ adduct type. (17.02655 – 360.12678)

• ref. the literature reference for the entry.

Source

1. Levsen, K. et. al. Structure elucidation of phase II metabolites by tandem mass spectrometry: an overview, Journal of Chromatography A, Volume 1067, Issues 1-2, 4 March 2005, Pages 55-72, ISSN 0021-9673 http://dx.doi.org/10.1016/j.chroma.2004.08.165.

2. Even-electron ions: a systematic study of the neutral species lost in the dissociation of quasi-molecular ions.

3. Brügger, B. et. al. Quantitative analysis of biological membrane lipids at the low picomole level by nano-electrospray ionization tandem mass spectrometry. Proc. Natl. Acad. Sci. U.S.A., 94, 2339-2344 (1997).

4. Fouquet, T et. al. Electrospray tandem mass spectrometry combined with authentic compound synthesis for structural characterization of an octamethylcyclotetrasiloxane plasma polymer.

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