Application of FT-ICR MS Equipped with Quadrupole Detection for Analysis of Crude Oil
Application of FT-ICR MS Equipped with Quadrupole Detection for Analysis of Crude Oil
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DOI：
10.1021/acs.analchem.7b02644
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发表时间：
2017-11-21
影响因子：
7.4
通讯作者：
Kim, Sunghwan
中科院分区：
文献类型：
--
作者：
Cho, Eunji;Witt, Matthias;Kim, Sunghwan
分辨率是决定原油超高分辨质谱质量的关键因素。本研究首次将配备四极杆检测器的7 T傅里叶变换离子回旋质谱（FTICR MS）应用于原油分析。采用两种电离方法，从两种油样中获得了四个光谱。在m/z 400处观察到1500000的分辨力，具有4 s瞬态信号。与文献报道的比较表明，所实现的分辨率与使用更高磁场但没有四极检测的仪器所获得的分辨率相当或上级。从所获得的光谱中观察到S/N比为3或更高的总共6000-10000个峰，并且超过97%的峰可以归属于适当的化学式，误差在1 ppm以内。双键当量与碳数图从所获得的数据与以前报道的四极检测同意。对指定元素式的质量准确度值进行了检查，计算出的平均均方根误差仅为160 ppb。低未分配率的观察到的峰和强烈的协议与以前报道的结果表明，不需要的谐波降低频率是不显着的四极检测获得的数据。总体而言，本研究中提供的数据表明，配备四极杆检测器的FT-ICR MS可以成为检查原油等复杂混合物的有力工具。据我们所知，这是第一篇报道的应用FT-ICR MS配备四极杆检测器的石油分析。
Resolving power is a critical factor determining the quality of ultrahigh-resolving power mass spectra of crude oil. In this study, 7T Fourier-transform ion cyclotron mass spectrometry (FTICR MS), equipped with quadrupole detection, was applied and evaluated for crude oil analysis for the first time. Four spectra were obtained from two oil samples using two ionization methods. Resolving power of 1500000 was observed at m/z 400 with 4 s transient signal. Comparison with literature reports revealed that the achieved resolving power was comparable with or superior to those obtained from instruments using higher magnetic fields but without quadrupole detection. A total of 6000-10000 peaks with an S/N ratio of 3 or higher were observed from the obtained spectra and over 97% of the peaks could be assigned to appropriate chemical formulas with an error within 1 ppm. Double bond equivalents vs carbon number plots generated from the obtained data agreed well with those previously reported without quadrupole detection. Mass accuracy values of the assigned elemental formulas were examined and the average root-mean-square error was calculated to be only 160 ppb. Low unassignment rate of the observed peaks and strong agreement with previously reported results suggests that unwanted harmonics of reduced frequency are not significant for the data obtained with quadrupole detection. Overall, the data presented in this study show that FT-ICR MS equipped with quadrupole detection can be a powerful tool to examine complex mixtures like crude oil. To the best of our knowledge, this is the first paper reporting application of FT-ICR MS equipped with quadrupole detection for the oil analysis.