N-Alkylpyridinium sulfonates for retention time indexing in reversed-phase-liquid chromatography-mass spectrometry-based metabolomics.
N-Alkylpyridinium sulfonates for retention time indexing in reversed-phase-liquid chromatography-mass spectrometry-based metabolomics.
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DOI：
10.1007/s00216-021-03828-0
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发表时间：
2022-10
影响因子：
4.3
通讯作者：
Witting, Michael
中科院分区：
文献类型：
--
作者：
Stoffel, Rainer;Quilliam, Michael A.;Hardt, Normand;Fridstrom, Anders;Witting, Michael
色谱保留时间信息是有价值的，与质谱和质谱/质谱数据的正交信息可用于代谢物鉴定。然而，虽然在一定程度上可以比较不同仪器之间的质谱数据，但保留时间（RTs）可能相差很大，即使在名义上使用相同的相系统时也是如此。不同的因素，如柱死体积、系统额外柱体积和梯度驻留体积可以影响绝对保留时间。保留时间标度（RTI）通常用于气相色谱（例如，Kovats指数），可以补偿实验条件下的偏差。不同的液相色谱RTI系统已经被报道，但没有一个系统被应用于代谢组学的程度与GC相同。最近，一种基于n -烷基吡啶磺酸盐（nap）的同源系列的更通用的RTI体系被报道。这些参考标准以正、负电离方式电离，具有紫外线活性。我们证明了nap可以用于基于反相液相色谱-质谱（RP-LC-MS）的代谢组学的保留时间索引。在测量了bbb500个代谢物标准物和不同的流速和柱尺寸后，我们发现将RT转换为保留指数（RI）大大提高了保留信息的可比性，并使RI能够用于代谢物注释和鉴定。在线版本包含补充材料，可在10.1007/s00216-021-03828-0获得。
Chromatographic retention time information is valuable, orthogonal information to MS and MS/MS data that can be used in metabolite identification. However, while comparison of MS data between different instruments is possible to a certain degree, retention times (RTs) can vary extensively, even when nominally the same phase system is used. Different factors such as column dead volumes, system extra column volume, and gradient dwell volume can influence absolute retention times. Retention time indexing (RTI), routinely employed in gas chromatography (e.g., Kovats index), allows compensation for deviations in experimental conditions. Different systems have been reported for RTI in liquid chromatography, but none of them have been applied to metabolomics to the same extent as they have with GC. Recently, a more universal RTI system has been reported based on a homologous series of N-alkylpyridinium sulfonates (NAPS). These reference standards ionize in both positive and negative ionization modes and are UV-active. We demonstrate the NAPS can be used for retention time indexing in reversed-phase-liquid chromatography-mass spectrometry (RP-LC–MS)–based metabolomics. Having measured >500 metabolite standards and varying flow rate and column dimension, we show that conversion of RT to retention indices (RI) substantially improves comparability of retention information and enables to use of RI for metabolite annotation and identification. Graphical Abstract The online version contains supplementary material available at 10.1007/s00216-021-03828-0.
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比较代谢组学揭示了丙烷剂的生物发生，这是秀丽隐杆线虫中小分子信号的模块化库。
影响因子：
15
作者：
von Reuss, Stephan H.;Bose, Neelanjan;Srinivasan, Jagan;Yim, Joshua J.;Judkins, Joshua C.;Sternberg, Paul W.;Schroeder, Frank C.
通讯作者：
Schroeder, Frank C.
影响因子：
3
作者：
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Neumann S
影响因子：
4.1
作者：
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通讯作者：
Mondello, Luigi
影响因子：
4.3
作者：
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通讯作者：
Schmitt-Kopplin, Philippe
影响因子：
7.4
作者：
Samaraweera MA;Hall LM;Hill DW;Grant DF
通讯作者：
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