为获得煤液化重油芳香分中硫氮化合物的分子组成结构，使用超高分辨率的电喷雾电离源结合傅里叶变换离子回旋共振质谱(ESI FT-ICR MS)对煤液化重油的芳香分进行了分子水平上的表征。结果表明，煤液化重油芳香分中硫氮化合物的分子组成较为复杂，ESI FT-ICR MS鉴定出了826种碱性氮化物、481种中性氮化物和333种含硫化合物的元素组成，正离子ESI模式下鉴定出5类不同分子组成的碱性氮化物，结合甲基衍生化手段鉴定出2类不同分子组成的含硫化合物，负离子ESI模式下鉴定出6类不同分子组成的中性氮化物，其中，碱性和中性氮化物相对丰度最高的均为N₁类化合物(含1个N原子的化合物)，含硫化合物相对丰度最高的为S₁类化合物(含1个S原子的化合物)。通过对各类化合物的等效双键数(DBE)和碳数分布的分析，获得了煤液化重油芳香分硫氮化合物分子组成的重要信息。N₁类碱性氮化物主要母核结构为喹啉和吖啶，烷基侧链主要为C8~C17和C₆~C₁₁，N₁类中性氮化物为主要母核结构为咔唑，带有C₉~C₁₄烷基侧链。N₁类碱性氮化物的缩合程度和碳数分布均大于N₁类中性氮化物，导致加氢过程中碱性N₁类化合物较中性N₁类化合物更难脱除。S₁类含硫化合物的主要母核结构为二苯并噻吩和萘并苯并噻吩，烷基侧链长度在C₁~C₈，此外含有4~6个苯环的高缩合的噻吩类化合物。

In order to obtain the molecular structure of sulfur and nitrogen compounds in the aromatic fraction of coal liquefaction heavy oil,the aromatic fraction of coal liquefied heavy oil was characterized at the molecular level by using ultra-high resolution electrospray ionization source combined with Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS). The molecular composition of sulfur and nitrogen compounds in the aromatic components of coal liquefaction heavy oil is relatively complex. The elemental compositions of 826 kinds of basic nitrogen compounds,481 kinds of neutral nitrogen compounds and 333 kinds of sulfur compounds were identified by ESI FT-ICR MS. Five kinds of basic nitrogen compounds with different molecular compositions were identified in positive ion ESI mode,two kinds of sulfur compounds were identified combined with methyl derivatization,and six kinds of neutral nitrogen compounds were identified in negative ion ESI mode. The highest relative abundance of basic and neutral nitrogen compounds were both N1 compounds,and the highest relative abundance of sulfur compounds were S1 compounds.Through the analysis of the equivalent double bond number (DBE) and carbon number distribution of various compounds,important information about the molecular composition of the aromatic sulfur and nitrogen compounds of the coal liquefaction heavy oil was obtained. The main core structures of the basic N1 class species were quinoline and acridine,the alkyl side chains were mainly C8-C17 and C6-C11 ,and the neutral N1class species was carbazole with C9-C14 alkyl side chain. The degree of condensation and carbon number distribution of N1 basic compounds were greater than those of N1 neutral compounds,which makes it more difficult to remove basic N1 compounds than neutral N1 compounds during hydrogenation. The main core structures of S1 sulfur-containing compounds were dibenzothiophene and naphthobenzothiophene,and the alkyl side chain length was C1-C8. In addition,it was a highly condensed thiophene compound containing 4 to 6 benzene rings.