Elemental composition determination based on MSn

نویسندگان

  • Miguel Rojas-Chertó
  • Piotr T. Kasper
  • Egon L. Willighagen
  • Rob J. Vreeken
  • Thomas Hankemeier
  • Theo H. Reijmers
چکیده

MOTIVATION Identification of metabolites is essential for its use as biomarkers, for research in systems biology and for drug discovery. The first step before a structure can be elucidated is to determine its elemental composition. High-resolution mass spectrometry, which provides the exact mass, together with common constraint rules, for rejecting false proposed elemental compositions, cannot always provide one unique elemental composition solution. RESULTS The Multistage Elemental Formula (MEF) tool is presented in this article to enable the correct assignment of elemental composition to compounds, their fragment ions and neutral losses that originate from the molecular ion by using multistage mass spectrometry (MS(n)). The method provided by MEF reduces the list of predicted elemental compositions for each ion by analyzing the elemental compositions of its parent (precursor ion) and descendants (fragments). MS(n) data of several metabolites were processed using the MEF tool to assign the correct elemental composition and validate the efficacy of the method. Especially, the link between the mass accuracy needed to generate one unique elemental composition and the topology of the MS(n) tree (the width and the depth of the tree) was addressed. This method makes an important step toward semi-automatic de novo identification of metabolites using MS(n) data. AVAILABILITY Software available at: http://abs.lacdr.gorlaeus.net/people/rojas-cherto CONTACT [email protected]; [email protected] SUPPLEMENTARY INFORMATION Supplementary data are available at Bioinformatics online.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

The pipelined metabolite identification based on MS fragmentation

Structural characterization and identification of components of complex biological mixtures constitutes one of the central aspects of metabolomics. Metabolite identification is a challenging but essential task in studies of biological samples. Mass spectrometry, because of its high sensitivity and specificity, is widely and successfully used in analysis of biological samples. Identification of ...

متن کامل

Discovering metabolites of post-harvest fungicides in citrus with liquid chromatography/time-of-flight mass spectrometry and ion trap tandem mass spectrometry.

In this study, we benefit from the combination of liquid chromatography (LC)/time-of-flight (TOF) MS accurate mass measurements to generate elemental compositions of ions and LC/ion trap multiple MS (MSn) providing complementary structural information, which is useful for the elucidation of unknown organic compounds at trace levels in complex food extracts. We have applied this approach to inve...

متن کامل

Using ICP-MS to Determine the Effect of Storage Temperature and Packaging on the Trace Metal Composition of Wine Authors

The metal composition of finished wine is a function of the metals present in the grapes as well as those introduced by viticultural and enological practices [1]. Most research so far has focused on elemental profiling for the potential determination of the geographical origin of wine. However, in previous studies, the correlation between the trace element profile of vineyard soil and wine made...

متن کامل

Oxidised mercury determination from combustion gases using an ionic exchanger

Mercury displays a different reactivity and behaviour depending on its speciation. Determination of the mercury species present in combustion flue gases is important for proposing effective control technologies. The Ontario Hydro (OH) method is accepted as the only wet-chemical method suitable for measuring total and speciated mercury in flue gases. However, the continuous development of combus...

متن کامل

Chemistry and composition of fish otoliths : pathways , mechanisms and applications Steven

The fish otolith (earstone) has long been known as a timekeeper, but interest in its use as a metabolically inert environmental recorder has accelerated in recent years. In part due to technological advances, applications such as stock identification, determination of rnigralon pathways, reconstruction of temperature and salinity history, age validation, detection of anadromy, use as a natural ...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:
  • Bioinformatics

دوره 27 17  شماره 

صفحات  -

تاریخ انتشار 2011