The internet provides access to unprecedented amounts of data. In the domain of online chemistry resources RSC’s ChemSpider has achieved a role of prominence in providing access to high quality chemistry data. By providing access to a database of almost 25 million unique chemical compounds linked out to over 400 data sources on the internet, ChemSpider provides a platform to source detailed information about chemicals. The website is a crowdsourcing platform allowing members of the community to deposit new data and to annotate and curate the existing data. By providing computationally accessible interfaces into the database third parties can utilize the information on the database to support their software applications. One such application is the identification of metabolites in a field known as metabolomics, metabolic profiling at a cellular or organ level and primarily concerned with normal endogenous metabolism. High resolution mass spectrometry is an analytical technique used for determining the accurate mass and the elemental composition of a molecule, and aiding in elucidating the chemical structures of molecules. It can be used to identify and quantify metabolites from a complex mixture after separation by GC or HPLC (LC-MS). The integration of mass spectrometric data with ChemSpider can, in many cases, allow for the rapid identification of metabolites. This presentation will provide an overview of the ChemSpider database and developments in modern mass spectrometry and its application to metabolomics.

1. ChemSpider: Connecting Chemistry and Mass Spectrometry on the Internet Antony Williams and John Shockcor

8. The structure of Vitamin K1 is ???

9. Vitamin K1

13. For Synthetic Chemists

14. For NMR Spectroscopists

19. Full Metabolic Pathway Chart

20. Kreb’s Cycle

22. Direct Infusion of Urine into a Mass Spectrometer

23. UPLC Lipid Class Separation PC, SM, PG, PE, DG ChoE & TG lyso-PC, lyso-PE

24. Hybrid High Resolution QTof MS

25. High Resolution MS of a TAG

26. Extracted Ion Chromatogram of m/z 874.7898

28. m/z_RT Pairs Which Describe the Variance Between Transgenic and Wild Type Mice

29. Trend Plot of Those m/z_RT Pairs Y-axis is the Area of the XIC

30. Calculation of Elemental Composition & ChemSpider Search of Lipid Maps Database Performed via MarkerLynx

31. Results of the ChemSpider Search in the MarkerLynx Worksheet

32. Hit Details in ChemSpider

33. Hybrid High Resolution QTof MS

34. Lipid at RT 4.41 with m/z 806.5695 PC 16:0/22:6 16:0 22:6

35. Phospholipids Elevated in Transgenic Mice

40. Thank You!!!