SIFT-MS quantification of several breath biomarkers of inflammatory bowel disease, IBD: A detailed study of the ion chemistry

•Inflammatory bowel diseases (IBD) are chronic relapsing disorders of the gastrointestinal tract.•The current diagnostic methods are either invasive or have limited sensitivity or specificity.•Identification of new and sensitive non-invasive markers in IBD is highly desirable.•SIFT-MS can be used for quantification of vapours of methylpentane, 1,3,5-triazine, trans-2-octene, cis-2-nonen-1-ol, 2′-methylacetophenone, 1-heptene and 2-hexanon in exhaled breath.•The primary envisaged area of application is the assessment of the value of breath concentrations for clinical diagnosis of IBD.

Several compounds were previously identified as being present in modified concentrations in the breath of patients with inflammatory bowel diseases, IBD: 2-methylpentane, 1,3,5-triazine, trans-2-octene, cis-2-nonen-1-ol, 2′-methylacetophenone, 1-heptene and 2-hexanone. A selected ion flow tube, SIFT, study has thus been carried out of the reactions of H3O+, NO+ and O2+ with these volatile organic compounds. The rate constants and product ion branching ratios of the primary reactions including three body association rate constants, describing the rate of hydration, were obtained. The results of this study allow accurate SIFT-MS quantification of concentrations of these compounds in exhaled breath of IBD patients with the ultimate aim of establishing their use as non-invasive biomarkers of the disease activity.

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