University of California Davis, Genome Center, Davis, California 95616, USA.
Anal Chem. 2009 Dec 15;81(24):10038-48. doi: 10.1021/ac9019522.
At least two independent parameters are necessary for compound identification in metabolomics. We have compiled 2 212 electron impact mass spectra and retention indices for quadrupole and time-of-flight gas chromatography/mass spectrometry (GC/MS) for over 1000 primary metabolites below 550 Da, covering lipids, amino acids, fatty acids, amines, alcohols, sugars, amino-sugars, sugar alcohols, sugar acids, organic phosphates, hydroxyl acids, aromatics, purines, and sterols as methoximated and trimethylsilylated mass spectra under electron impact ionization. Compounds were selected from different metabolic pathway databases. The structural diversity of the libraries was found to be highly overlapping with metabolites represented in the BioMeta/KEGG pathway database using chemical fingerprints and calculations using Instant-JChem. In total, the FiehnLib libraries comprised 68% more compounds and twice as many spectra with higher spectral diversity than the public Golm Metabolite Database. A range of unique compounds are present in the FiehnLib libraries that are not comprised in the 4345 trimethylsilylated spectra of the commercial NIST05 mass spectral database. The libraries can be used in conjunction with GC/MS software but also support compound identification in the public BinBase metabolomic database that currently comprises 5598 unique mass spectra generated from 19,032 samples covering 279 studies of 47 species (plants, animals, and microorganisms).
代谢组学中化合物的鉴定至少需要两个独立的参数。我们编译了超过 1000 种小于 550 Da 的一级代谢物的 2212 个电子轰击质谱和四极杆和飞行时间气相色谱/质谱（GC/MS）的保留指数，涵盖了脂类、氨基酸、脂肪酸、胺、醇、糖、氨基糖、糖醇、糖酸、有机磷酸盐、羟基酸、芳香族化合物、嘌呤和固醇，作为电喷雾电离下的甲氧胺化和三甲基硅烷化质谱。化合物选自不同的代谢途径数据库。使用化学指纹图谱和 Instant-JChem 计算发现，文库的结构多样性与 BioMeta/KEGG 途径数据库中代表的代谢物高度重叠。总的来说，FiehnLib 文库比公共的 Golm 代谢物数据库包含的化合物多 68%，谱图多两倍，且谱图多样性更高。FiehnLib 文库中存在许多独特的化合物，这些化合物在商业 NIST05 质谱数据库的 4345 个三甲基硅烷化谱图中并不存在。这些文库可以与 GC/MS 软件一起使用，也可以支持公共 BinBase 代谢组学数据库中的化合物鉴定，该数据库目前包含 5598 个独特的质谱，这些质谱是从 19032 个样本中生成的，涵盖了 47 个物种（植物、动物和微生物）的 279 项研究。
