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反相离子对液相色谱-独立轨道阱质谱联用进行代谢组学分析。

Metabolomic analysis via reversed-phase ion-pairing liquid chromatography coupled to a stand alone orbitrap mass spectrometer.

机构信息

Lewis-Sigler Institute for Integrative Genomics and Department of Chemistry Princeton University, Princeton, New Jersey 08544, USA.

出版信息

Anal Chem. 2010 Apr 15;82(8):3212-21. doi: 10.1021/ac902837x.

Abstract

We present a liquid chromatography-mass spectrometry (LC-MS) method that capitalizes on the mass-resolving power of the orbitrap to enable sensitive and specific measurement of known and unanticipated metabolites in parallel, with a focus on water-soluble species involved in core metabolism. The reversed phase LC method, with a cycle time 25 min, involves a water-methanol gradient on a C18 column with tributylamine as the ion pairing agent. The MS portion involves full scans from 85 to 1000 m/z at 1 Hz and 100,000 resolution in negative ion mode on a stand alone orbitrap ("Exactive"). The median limit of detection, across 80 metabolite standards, was 5 ng/mL with the linear range typically >or=100-fold. For both standards and a cellular extract from Saccharomyces cerevisiae (Baker's yeast), the median inter-run relative standard deviation in peak intensity was 8%. In yeast exact, we detected 137 known compounds, whose (13)C-labeling patterns could also be tracked to probe metabolic flux. In yeast engineered to lack a gene of unknown function (YKL215C), we observed accumulation of an ion of m/z 128.0351, which we subsequently confirmed to be oxoproline, resulting in annotation of YKL215C as an oxoprolinase. These examples demonstrate the suitability of the present method for quantitative metabolomics, fluxomics, and discovery metabolite profiling.

摘要

我们提出了一种液相色谱-质谱(LC-MS)方法,该方法利用轨道阱的质量分辨率能力,实现了对已知和未预期代谢物的同时灵敏和特异性测量,重点是参与核心代谢的水溶性物质。反相 LC 方法,循环时间为 25 分钟,在 C18 柱上使用甲醇-水梯度,三丁胺作为离子对试剂。MS 部分涉及在独立的轨道阱(“Exactive”)上以 1 Hz 和 100,000 分辨率在负离子模式下从 85 到 1000 m/z 的全扫描。在 80 种代谢物标准品中,检测限中位数为 5 ng/mL,线性范围通常> 100 倍。对于标准品和来自酿酒酵母(面包酵母)的细胞提取物,峰强度的中值批内相对标准偏差为 8%。在酵母中,我们检测到 137 种已知化合物,其(13)C 标记模式也可以跟踪以探测代谢通量。在缺乏未知功能基因(YKL215C)的酵母工程中,我们观察到 m/z 128.0351 的离子积累,我们随后证实该离子为羟脯氨酸,从而将 YKL215C 注释为羟脯氨酸酶。这些例子证明了本方法适用于定量代谢组学、通量组学和发现代谢物分析。

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