Novák Jiří, Škríba Anton, Zápal Jakub, Kuzma Marek, Havlíček Vladimír
Institute of Microbiology of the CAS, v.v.i., Videnska 1083, 142 20, Prague 4, Czech Republic.
J Mass Spectrom. 2018 Nov;53(11):1097-1103. doi: 10.1002/jms.4285.
Within the growing community of Fourier transform mass spectrometry users, the identification of fine isotope structure has become an indispensable method for molecular formula determination. In this work, the fine isotope envelopes for accessing the mutual ratio of 2 closely related pyoverdines in a mixture were used. Bacterial siderophores pyoverdines D and E cannot be easily separated via liquid chromatography-mass spectrometry because their structures differ in (de)amidation at the respective chromophore parts only. Their mutual ratio was determined in a mixture via nuclear magnetic resonance spectroscopy and semiquantitative mass spectrometry using our open-source software CycloBranch, which represents a genuine free tool supporting the determination of fine isotope structures in both conventional and product ion mass spectra. Native Bruker, Thermo, and Waters data formats are supported in addition to XML and plain text formats.
在不断壮大的傅里叶变换质谱用户群体中，精细同位素结构的识别已成为确定分子式不可或缺的方法。在这项工作中，使用了精细同位素包络来确定混合物中两种密切相关的绿脓菌素的相互比例。细菌铁载体绿脓菌素D和E不能通过液相色谱 - 质谱法轻易分离，因为它们的结构仅在各自发色团部分的（去）酰胺化方面有所不同。使用我们的开源软件CycloBranch，通过核磁共振光谱和半定量质谱法确定了混合物中它们的相互比例，该软件是一个真正的免费工具，支持在常规质谱和产物离子质谱中确定精细同位素结构。除了XML和纯文本格式外，还支持原生的布鲁克、赛默飞和沃特世数据格式。
