Journal Article

Gas Chromatography-Tandem Mass Spectrometry of Lignin Pyrolyzates with Dopant-Assisted Atmospheric Pressure Chemical Ionization and Molecular Structure Search with CSI:FingerID

Larson, Evan A., Hutchinson, Carolyn P., Lee, Young Jin

2018

Overview

Dopant-assisted atmospheric pressure chemical ionization (dAPCI) is a soft ionization method rarely used for gas chromatography-mass spectrometry (GC-MS). The current study combines GC-dAPCI with tandem mass spectrometry (MS/MS) for analysis of a complex mixture such as lignin pyrolysis analysis. To identify the structures of volatile lignin pyrolysis products, collision-induced dissociation (CID) MS/MS using a quadrupole time-of-flight mass spectrometer (QTOFMS) and pseudo MS/MS through in-source collision-induced dissociation (ISCID) using a single stage TOFMS are utilized. To overcome the lack of MS/MS database, Compound Structure Identification (CSI):FingerID is used to interpret CID spectra and predict best matched structures from PubChem library. With this approach, a total of 59 compounds were positively identified in comparison to only 22 in NIST database search of GC-EI-MS dataset. This study demonstrates the effectiveness of GC-dAPCI-MS/MS to overcome the limitations of traditional GC-EI-MS analysis when EI-MS database is not sufficient. Graphical Abstract ᅟ

• Publisher: Springer US,Springer Nature B.V
• Subject: Analytical Chemistry / ATMOSPHERIC PRESSURE / Bioinformatics / Biotechnology / Chemistry / Chemistry and Materials Science / Chromatography / COLLISIONS / COMPARATIVE EVALUATIONS / DISSOCIATION / Dopants / DOPED MATERIALS / FORECASTING / GAS CHROMATOGRAPHY / INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY / IONIZATION / Ions / Lignin / MASS / Mass spectrometry / MASS SPECTROSCOPY / MIXTURES / Molecular chains / Molecular structure / Organic Chemistry / Proteomics / PYROLYSIS / PYROLYSIS PRODUCTS / QUADRUPOLES / Research Article / Scientific imaging / Spectroscopy / TIME-OF-FLIGHT MASS SPECTROMETERS