Structure elucidation of metabolite x17299 by interpretation of mass spectrometric data.

ABSTRACT:

Introduction

A major bottleneck in metabolomic studies is metabolite identification from accurate mass spectrometric data. Metabolite x17299 was identified in plasma as an unknown in a metabolomic study using a compound-centric approach where the associated ion features of the compound were used to determine the true molecular mass.

Objectives

The aim of this work is to elucidate the chemical structure of x17299, a new compound by de novo interpretation of mass spectrometric data.

Methods

An Orbitrap Elite mass spectrometer was used for acquisition of mass spectra up to MS⁴ at high resolution. Synthetic standards of N,N,N-trimethyl-l-alanyl-l-proline betaine (l,l-TMAP), a diastereomer, and an enantiomer were chemically prepared.

Results

The pl

SUBMITTER: Zhang Q 

PROVIDER: S-EPMC5486616 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature