A Survey of Orbitrap All Ion Fragmentation Analysis Assessed by an R MetaboList Package to Study Small-Molecule Metabolites

作者：Sentandreu Enrique; Peris Diaz Manuel D; Sweeney Shannon R; Chiou Jennifer; Munoz Nathalie; Tiziani Stefano^*

来源：Chromatographia, 2018, 81(7): 981-994.

DOI：10.1007/s10337-018-3536-y

• Liquid chromatography
• High resolution mass spectrometry
• Orbitrap
• All ion fragmentation
• Targeted analysis
• Untargeted analysis
• Metabolomics
• R programming
• MS/MS automated data processing
• MetaboList

Leukemia cell and melanoma tumor tissue extracts were studied for small (mostly m/z < 250) polar metabolites by LC-ESI-HRMSn analysis powered by a hybrid Quadrupole-Orbitrap. MS data were simultaneously acquired in fast polarity switching mode operating in MS1 and MS/MS (All Ion Fragmentation, AIF) full-scan analyses at high mass resolution. Positive metabolite assignments were achieved by AIF analysis considering at least two characteristic transitions. Targeted metabolite profiling was achieved by the relative quantification of 18 metabolites through spiking of their respective deuterated counterparts. Manual data processing of MS1 and AIF scans were compared for the accurate determination of natural metabolites and their deuterated analogs by chromatographic alignment and peak area integration. Evaluation of manual and automated (MetaboList R package) AIF data processing yielded comparable results. The versatility of AIF analysis also enabled the untargeted metabolite profiling of leukemia and melanoma samples in which 22 and 53 compounds were, respectively, identified outside those studied by labeling. The main limitation of this method was that low abundance metabolites with scan rates below 8 scans/peak could not be accurately quantified by AIF analysis. The combination of AIF analysis with MetaboList R package represents an opportunity to move towards automated, faster, and more global metabolomics approaches supported by an entirely flexible open source data processing platform freely available from Comprehensive R Archive Network (CRAN, https://CRAN.R-project.org/package=MetaboList).

• 出版日期2018-7