| Status | 已發表Published |
| Reliable Metabolite Identification using Accurate Structurally Diagnostic Fragments | |
Zhang, P. ; Poon, C. W.
| |
| 2017-06-21 | |
| Source Publication | 4th Macau Symposium on Biomedical Sciences 2017
 |
| Abstract | Rapid and reliable identification of human metabolites in mass spectrometry-based untargeted metabolomic studies is a primary challenge, especially when the reference molecules are unavailable. Molecular compounds usually can be structurally classified into different molecular families based on the carbon skeletons and/or functional moieties, from which same fragments (diagnostic fragment) can be reproducibly produced by the tandem mass spectrometry (MS/MS). The concept of diagnostic fragments has been used for rapid structural elucidation of natural products in plant extracts, but has not yet applied to human metabolite identification. With the recent advancement of high collision dissociation-high resolution (HCD-HR) MS/MS, fragmentation patterns of molecular compounds can be annotated unambiguously. This enables the discovery of more accurate and specific diagnostic fragments. In this study, we aimed to discover structurally diagnostic fragments for assisting human metabolite identification. We classified the common human endogenous metabolites into different metabolite classes according to their structures, and examined their fragmentation patterns by analyzing 45 structurally representative standards using HCD-HR MS/MS. From the fragmentation data, metabolite class-specific diagnostic fragments were obtained. Our results indicated that compared to the conventional approaches, combined use of diagnostic fragments, accurate mass data and a metabolite-specific database allowed faster and more reliable identification of human metabolites. |
| Keyword | Metabolomics Metabolite Mass Spectrometry Annotation |
| Language | 英語English |
| The Source to Article | PB_Publication |
| PUB ID | 33384 |
| Document Type | Conference paper |
| Collection | DEPARTMENT OF BIOMEDICAL SCIENCES |
| Corresponding Author | Poon, C. W. |
| Recommended Citation GB/T 7714 | Zhang, P.,Poon, C. W.. Reliable Metabolite Identification using Accurate Structurally Diagnostic Fragments[C], 2017. |
| APA | Zhang, P.., & Poon, C. W. (2017). Reliable Metabolite Identification using Accurate Structurally Diagnostic Fragments. 4th Macau Symposium on Biomedical Sciences 2017. |
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