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天然同位素信息在多级质谱裂解规律解析中的应用——以磺胺类化合物为例

Elucidation Tandem Mass Fragment Pathway by Isotopic Ion Ratio and Accuracy Mass Measure——An Example in Sulfanilamide

    摘要
  • 摘要: 为了更好的对多级质谱裂解信息进行解析，本研究在多级质谱中应用同位素峰信息进行分子式确证。使用二级质谱中同位素峰丰度比例和峰形信息，对化合物的质谱裂解碎片分子组成进行预测和推断。通过改变LTQ Orbitrap XL仪器的离子阱参数，将isolation width设为6 u，使目标母离子的最轻同位素峰和两个较重同位素峰共同裂解，报道了在二级质谱中获得目标化合物的同位素信息，并使用这些信息对化合物裂解碎片进行推测。以磺胺甲基嘧啶为例，通过同位素信息提供的丰度比和峰形信息，对主要裂解碎片离子进行解析，大多数结果与文献报道的裂解途径一致，但对于磺胺甲基嘧啶二级质谱中m/z 65的碎片离子，与已发表的文献报道不同，通过高分辨质谱和同位素丰度比的佐证，重新对其进行了解析，证明这是一个不含硫元素的子离子。结果表明，该方法能够有效减少分子式推测过程中产生的错误备选结果，可以为多级质谱的解析提供更准确的依据。

     

    Abstract: MS/MS isotope ratio and accuracy mass measure were used to further confirm the elemental composition and structural information of molecular formula by performing on an LTQ/Orbitrap. The light and heavy isotopes of target parent ion were detected when setting the ion trap’s isolation width at 6 u. The MS/MS isotope ratio and accuracy mass measure were used to elucidate the fragments pathway. Sulfamerazine was used as an example, most of the fragmentations were analyzed by isotopic abundance ratio and peak shape information, the result is as same as literature reported. However, the fragment ion at m/z 65 is different from previous report. According to its accuracy mass measure and isotope abundance ratio, there is no S atom in this ion. The result shows that the proposed isotope distribute fragmentation method is a powerful trick to provide large amounts of the necessary elemental composition to the fragment news of compounds.

     

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