Data-Driven UPLC-Orbitrap MS Analysis in Astrochemistry.

Alexander Ruf,Pauline Poinot,Louis Le Sergeant D’Hendecourt,Gregoire Danger,Claude Geffroy

doi:10.3390/life9020035

Abstract

Meteorites have been found to be rich and highly diverse in organic compounds. Next to previous direct infusion high resolution mass spectrometry experiments (DI-HR-MS), we present here data-driven strategies to evaluate UPLC-Orbitrap MS analyses. This allows a comprehensive mining of structural isomers extending the level of information on the molecular diversity in astrochemical materials. As a proof-of-concept study, Murchison and Allende meteorites were analyzed. Both, global organic fingerprint and specific isomer analyses are discussed. Up to 31 different isomers per molecular composition are present in Murchison suggesting the presence of ≈440,000 different compounds detected therein. By means of this time-resolving high resolution mass spectrometric method, we go one step further toward the characterization of chemical structures within complex extraterrestrial mixtures, enabling a better understanding of organic chemical evolution, from interstellar ices toward small bodies in the Solar System.

Highlights

Organic chemistry is known to be rich and almost universal in astronomical objects, as observed from a huge molecular diversity in the interstellar medium (ISM) [1], in interstellar/precometary ices of laboratory analogs [2,3,4], in comets [5,6,7] or in meteorites [8,9,10]
The total ion current (TIC) 1D chromatogram is rich in signals which reflects the overall molecular diversity present in Murchison (Figure 1A)
We present in-depth data-analytical strategies to comprehensively evaluate ultra high performance liquid chromatography (UPLC)-Orbitrap mass spectrometry (MS)

Summary

Introduction

Organic chemistry is known to be rich and almost universal in astronomical objects, as observed from a huge molecular diversity in the interstellar medium (ISM) [1], in interstellar/precometary ices of laboratory analogs [2,3,4], in comets [5,6,7] or in meteorites [8,9,10]. When probing different steps in chemical evolution, from simple molecular ices toward complex organic materials, various prebiotically relevant compounds, such as amino acids, sugars or nucleobases are formed in precometay laboratory ices [11,12] or in meteorites [13,14,15]. Organized molecular structures, such as peptides, have been proposed to be present in residues of interstellar ices [16,17,18]. These findings indicate that molecular assembly processes of astrochemical organic matter might have been present within early stages of the Solar System formation. Besides spectroscopic techniques [21,22,23], Life 2019, 9, 35; doi:10.3390/life9020035 www.mdpi.com/journal/life

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