其他null检测 | 使用碎片预测与碎片离子检索（FISh）相结合的自动化方法进行高分辨率、准确质量的检测和代谢物鉴定-赛默飞色谱与质谱

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应用领域	生物产业
检测样本	其他
检测项目
参考标准	Talakad, J.C.; Shah, M.B.; Walker, G. S.; Xiang, C.; Halpert, J.R.; Dalvie, D. Comparison of In Vitro Metabolism of Ticlopidine by Human Cytochrome P450 2B6 and Rabbit Cytochrome P450 2B4 Drug Metab. Dispos. 2011, 39(3), 539-550.

Metabolic profiling and structural elucidation of possible metabolites via LC/MS/MS was simplified and accelerated by Fragment Ion Search (FISh) processing in Mass Frontier 7.0 software. This workflow can be combined with Multiple Mass Defect Filtering (MMDF) in MetWorks 1.3 software for reduced processing times without incurring false negatives. The availability of high-resolution, accurate mass LC/MS/MS data minimizes the possibility of false positives in the generated list of related components. All known metabolites of ticlopidine in a S9 human liver fraction incubation were detected and identified using this automated processing workflow, including the unusual S-oxide dimer metabolite. This is interesting to note because FISh was able to provide an indication for the presence of this metabolite just through the identification of an in-source fragment.

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方案详情

Structural elucidation of putative metabolites via
LC/MS is a time consuming process of manual
interpretation of MSn data and requires a strong
background in metabolism pathways as well as gas-phase
fragmentation pathways. To evaluate an automated
software workflow for metabolite identification and
structural elucidation, we processed high-resolution,
accurate mass data using the Fragment Ion Search
(FISh)™ processing tool in Thermo Scientific Mass
Frontier 7.0 software. Data-dependent MSn data was
used for component detection and for the identification of
metabolites based on theoretically calculated fragments of
the parent structure.

To evaluate an automated workflow for metabolic
profiling and structural elucidation by using Fragment Ion
Search (FISh) processing in Mass Frontier™ 7.0 software.

Metabolic profiling and structural elucidation of possible
metabolites via LC/MS/MS was simplified and accelerated
by Fragment Ion Search (FISh) processing in Mass Frontier
7.0 software. This workflow can be combined with
Multiple Mass Defect Filtering (MMDF) in MetWorks 1.3
software for reduced processing times without incurring
false negatives. The availability of high-resolution,
accurate mass LC/MS/MS data minimizes the possibility of
false positives in the generated list of related components.
All known metabolites of ticlopidine in a S9 human liver
fraction incubation were detected and identified using this
automated processing workflow, including the unusual
S-oxide dimer metabolite. This is interesting to note
because FISh was able to provide an indication for the
presence of this metabolite just through the identification
of an in-source fragment.

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