Database assisted identification of organic substances DAIOS

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1 Workshop on on-target Screening eawag Dübendorf, September 16 th - 17 th 2014 Database assisted identification of organic substances DAIOS Wolfgang Schulz and Rudi Winzenbacher Water-supply, Langenau, Germany Workshop on on-target Screening

2 Outline Motivation to built DAIOS DAIOS Example of application Conclusion Workshop on on-target Screening

3 is situated in South Germany Langenau Workshop on on-target Screening

4 Distribution area of LW in South West Germany Distribution area of LW Pipelines of LW Rheinland-Pfalz Hessen Heidelberg Bayern Tauberbischofsheim Bad Mergentheim Distribution area in South West Germany Frankreich Offenburg Karlsruhe Baden- Baden Freudenstadt Rottweil Heilbronn Pforzheim Stuttgart Tübingen Reutlingen Schwäb. Hall BH Schönbühl SBH Heuberg Crailsheim Ulm WW Blaubeuren SBH Amstetten Aalen SBH Osterbuch SBH Aufhausen Egau- Wasserwerk VPW Burgberg VPW iederstotzingen WW Langenau RWP Leipheim Bayern 3 Million customers within distribution area about 95 Million m³/year Long-distance water fraction approx. 50% Lörrach Freiburg Singen Tuttlingen Biberach Ravensburg Friedrichshafen Langenau Waterworks Konstanz Schweiz Österreich Workshop on on-target Screening

5 River Danube in South Germany (Leipheim) Pump Station Danube Workshop on on-target Screening

6 Direct abstraction of river water (near Leipheim)? Metabolites Pharmaceuticals Iodinated X-ray contrast media Industrial chemicals Pesticides Workshop on on-target Screening

7 Mass RT scatter plot (Groundwater industrially influenced) ESI+: 3765 ESI-: 1144 Total: Masse [u] Mass m/z Retentionszeit [min] Retention time Workshop on on-target Screening

8 Removal and formation of organic trace substances during water treatment Danube Features Drinking water Features Question Danube surface water removable not or partial removable transformation product mass - RT scatterplots Drinking water Workshop on on-target Screening

9 on-target-screening: Comparison of Danube raw water and drinking water Danube raw water Water treatment Drinking water Masse [ u ] Donaurohwasser Retentionszeit [ min ] Masse [ u ] Donaurohwasser Scatter plots for raw and drinking water Retentionszeit [ min ] on-target screening Sample umber of components (identical) KW / 170 (85) KW / 214 (114) KW / 287 (65) KW / 301 (98) Workshop on on-target Screening

10 DAIOS Aim: Creating a database to support the Identification of compounds in LC-MS and LC-HRMS 2008 DAIOS 1.0 o spectrum library only table of Fragments Workshop on on-target Screening

11 DAIOS gefördert vom:

12 Tab Search gefördert vom:

13 Tab Main gefördert vom:

14 Tab Secondary data gefördert vom:

15 Tab MS/MS gefördert vom:

16 Database for identification DAIOS 2.0 built 2013 by T. Placht and M Luthardt University of applied sciences Weihenstephan - Triesdorf gefördert vom:

17 XIC (extracted ion chromatogram) of Valsartan [M+H] + = sartans are used in the treatment of hypertension (high blood pressure) Danube surface water Workshop on on-target Screening

18 Stoff-Ident Database Search with RTI-Calculation (Bavarian environmental Agency) Hit for mass 436,2343 Valsartan RTI standard RTI calculation for ALL compounds Workshop on on-target Screening gefördert vom:

19 Identification using DAIOS IDA-MS/MS Valsartan O Sample O O System Blank TOF-MS MS/MS Workshop on on-target Screening

20 Database assisted identification of organic substances Workshop on on-target Screening

21 Workshop on on-target Screening

22 DAIOS Transformation Tree O O O HO O O Workshop on on-target Screening

23 XICs of Valsartan and its transformation products Valsartan Dealkylated valsartan Valsartan acid Amino-Valsartan Danube surface water Workshop on on-target Screening

24 Database assisted identification of organic substances Workshop on on-target Screening

25 Identification using DAIOS IDA-MS/MS Valsartan Acid Sample HO O System Blank TOF-MS MS/MS Workshop on on-target Screening

26 Identification of valsartan acid with DAIOS Workshop on on-target Screening

27 Time,min Quantification of Valsartan an Valsartan Acid Valsartan Acid 100 ng/l sample: surface water river Danube Valsartan 40 ng/l Workshop on on-target Screening

28 Concept for the identification working platform Metfrag Massbank Workshop on on-target Screening

29 Thank you Workshop on on-target Screening

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