Characterization of a pyrolysis liquid from a German brown coal by use of negative and positive ion mode electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry and collision-induced dissociation

Structural Characterization of Acidic Compounds in Pyrolysis Liquids Using Collision-Induced Dissociation and Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

“…The pyrolysis liquid samples were produced as reported in prior works ,,,, using seven different feedstocks. An overview of the produced pyrolysis liquids that were analyzed for this article can be found in Table .…”

“…The sample standard solutions as well as the solutions used for the ESI(−)-CID-FT-ICR-MS analyses of the pyrolysis oils were prepared according to previously published routines …”

“…The sample standard solutions as well as the solutions used for the ESI(−)-CID-FT-ICR-MS analyses of the pyrolysis oils were prepared according to previously published routines. 45 Chemometric results of the seven analyzed pyrolysis oils were verified by analyzing nine analytical standard compounds, namely, cerotic acid, montanic acid, melissic acid (saturated monocarboxylic acids), α-linolenic acid, linoleic acid, oleic acid (unsaturated monocarboxylic acids), docosanedioic acid (saturated dicarboxylic acids), 4-octylbenzoic acid (aromatic acids/ketones/aldehydes), and 4-dodecylbenzenesulfonic acid (sulfonic acids), using the same ESI(−)-CID preparation, analysis, and data evaluation methods, which were utilized for the analysis of the oil samples. The analytical standard compounds were analyzed using standard concentrations of 1−25 μmol/L (1 μmol/L, saturated monocarboxylic acids; 2 μmol/L, unsaturated monocarboxylic acids, saturated dicarboxylic acids, and sulfonic acids; 25 μmol/L, aromatic acids/ ketones/aldehydes).…”

“…In general, in a CID process, precursor ions are fragmented into product ions and neutral losses (e.g., H 2 O or CO 2 ) by a collision event with neutral gas molecules (e.g., N 2 or Ar). Thus, the exact structures of the precursor ions can be reconstructed by comprehending the fragmentation mechanism with the help of the detected CID mass spectra. − In a previous article, we were able to successfully apply ESI(−)-CID-FT-ICR-MS to characterize the structural building blocks of a pyrolysis liquid produced from a German brown coal . The chemometric approaches presented in this scientific work are, thus, a progression of the methods used in the previous work.…”

“…40−44 In a previous article, we were able to successfully apply ESI(−)-CID-FT-ICR-MS to characterize the structural building blocks of a pyrolysis liquid produced from a German brown coal. 45 The chemometric approaches presented in this scientific work are, thus, a progression of the methods used in the previous work.…”