质谱类数据分析

分析谱图如下：

本例分析结果如下：

①检索依据：

采用专业的质谱处理软件进行谱图检索，用到的谱图库如下：

谱图库：Nist 2017，共计26万张左右谱图。

②谱图检索结果：

样品经检索，其结构为Diazepam，后续将根据质谱裂解途径对各个离子进行归属并讨论其生成途径和机理。

③检索结果：

CAS # 439-14-5 Mol Wt 284 Serial# 127158 Formula C₁₆H₁₃ClN₂O

Name:

Diazepam /2H-1,4-Benzodiazepin-2-one,7-chloro-1,3-dihydro-1-methyl-5-phenyl- /Ansiolisina / Apaurin / Apozepam /Assival /Atensine/Atilen /Bialzepam /Calmocitene / Calmpose/Cercine /Ceregulart /Diacepan/Diapam /Duksen/Duxen /Eridan /Faustan/Lembrol /Levium /LA 111/Methyldiazepinone /Morosan/Noan /Paxate $$ Paxel /Quievita/Relaminal /Relanium /Ro 5-2807/Saromet/Seduksen /Seduxen /Setonil/Sibazon /Stesolid /Stesolin /Tranimul

数据处理软件：用Chemdraw软件对质谱裂解途径进行分析。

裂解途径及过程分析展示：

Table 1. Losses from the diazepam M^+∙

Fig1. Proposed fragmentations of diazepam that involve initial loss of a phenyl H atom.

Fig 2. Proposed fragmentations of diazepam that involve initial loss of a H atom from the seven-membered ring.

Fig3. Additional proposed fragmentations of diazepam.