| 摘要 |
<p><P>PROBLEM TO BE SOLVED: To provide a method which enables the rapid and precise proposal of the structure of a metabolite, which is formed by the drug metabolizing enzymatic reaction inside and outside the living body, even if the metabolite is present in a very small amount without extracting/isolating the metabolite. <P>SOLUTION: The structure proposing method of the metabolite includes an input process of the structural formula of a substrate A, a process for forming the structural formula of the estimated metabolite B originating from A based on metabolic reaction DB, a process for calculating the molecular weight of B from the structural formula of B, a process for inputting the molecular weight of the structurally unclear metabolite C originating from A, a process for comparing the molecular weight of B with that of C to extract B having the molecular weight coinciding with the molecular weight of C, a process for inputting a fragment ion peak (FIP) due to the MS/MS analysis of A and C, a reversion process to the structure of the FIPs of A and C, a process for the throttling of a metabolic region due to the comparison based on reversion data of a process for comparing the structure of B having the molecular weight coinciding with that of C with the structure of the metabolic region due to throttling to display the coincided structure. <P>COPYRIGHT: (C)2006,JPO&NCIPI</p> |
