Detection of an extended human volatome with comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry

• Published in: PloS one 2013-09, Vol.8 (9), p.e75274-e75274
• Main Authors: Phillips, Michael, Cataneo, Renee N, Chaturvedi, Anirudh, Kaplan, Peter D, Libardoni, Mark, Mundada, Mayur, Patel, Urvish, Zhang, Xiang
• Format: Article
• Language: English
• Subjects: Abundance; Acetone; Adult; Alkanes; Alveoli; Asthma; Benzene; Bioinformatics; Biomarkers; Breath tests; Breath Tests - methods; Chromatography; Collection; Derivatives; Dimensional analysis; Exhalation; Female; Gas chromatography; Gas Chromatography-Mass Spectrometry - methods; Human subjects; Humans; Identification methods; Isoprene; Laboratories; Lung cancer; Male; Mass spectrometry; Mass spectroscopy; Metabolism; Middle Aged; Organic compounds; Scientific imaging; Spectroscopy; Tuberculosis; VOCs; Volatile organic compounds; Volatile Organic Compounds - analysis
• ISSN: 1932-6203; 1932-6203
• DOI: 10.1371/journal.pone.0075274

Comprehensive two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GCxGC-TOF MS) has been proposed as a powerful new tool for multidimensional analysis of complex chemical mixtures. We investigated GCxGC-TOF MS as a new method for identifying volatile organic compounds (VOCs) in normal human breath. Samples of alveolar breath VOCs and ambient room air VOC were collected with a breath collection apparatus (BCA) onto separate sorbent traps from 34 normal healthy volunteers (mean age = 40 yr, SD = 17 yr, male/female = 19/15). VOCs were separated on two serial capillary columns separated by a cryogenic modulator, and detected with TOF MS. The first and second dimension columns were non-polar and polar respectively. BCA collection combined with GC×GC-TOF MS analysis identified approximately 2000 different VOCs in samples of human breath, many of which have not been previously reported. The 50 VOCs with the highest alveolar gradients (abundance in breath minus abundance in ambient room air) mostly comprised benzene derivatives, acetone, methylated derivatives of alkanes, and isoprene. Collection and analysis of breath VOCs with the BCA-GC×GC-TOF MS system extended the size of the detectable human volatile metabolome, the volatome, by an order of magnitude compared to previous reports employing one-dimensional GC-MS. The size of the human volatome has been under-estimated in the past due to coelution of VOCs in one-dimensional GC analytical systems.