Summary of Study ST001496

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR001014. The data can be accessed directly via it's Project DOI: 10.21228/M8MT3W This work is supported by NIH grant, U2C- DK119886.

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Study IDST001496
Study TitleApplication of developed quantatation method
Study SummaryTo apply this method in a pilot study, we spiked either taurine or sulfoquinovose into an in vitro simplified human microbiota model with and without Bilophila wadsworthia, a known sulfonate utilizer.
Institute
Helmholtz Centre for Environmental Research
Last NameHaange
First NameSven
AddressPermoserstrasse 1, Leipzig, Saxony, 04318, Germany
Emailsven.haange@ufz.de
Phone0049 341 2351099
Submit Date2020-10-02
Raw Data AvailableYes
Raw Data File Type(s)wiff
Analysis Type DetailLC-MS
Release Date2020-10-28
Release Version1
Sven Haange Sven Haange
https://dx.doi.org/10.21228/M8MT3W
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

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Project:

Project ID:PR001014
Project DOI:doi: 10.21228/M8MT3W
Project Title:A multiplexed quantitativeanalysis of five sulfonates in the intestinal microbiome
Project Summary:Our aim was to develop a method to quantify five of the sulfonates in the intestine and apply it in a simplified human microbiome model. These were taurine, its metabolic precursor cysteate and one of its degradation products isethionate, as well as sulfoquinovose and one of its most relevant degradation products 2,3-dihydroxy-1-propanesulfonate.
Institute:Helmholtz Centre for Environmental Research - UFZ
Last Name:Haange
First Name:Sven
Address:Permoserstrasse 1, Leipzig, Saxony, 04318, Germany
Email:sven.haange@ufz.de
Phone:0049 341 2351099

Subject:

Subject ID:SU001570
Subject Type:Bacteria
Subject Species:SIHUMI consortia

Factors:

Subject type: Bacteria; Subject species: SIHUMI consortia (Factor headings shown in green)

mb_sample_id local_sample_id Incubation_time Sulfoquinovose (4 mM) Taurine (20 mM) Incubated with SIHUMI consortia Incubated with Bilophila wadsworthia
SA126022SIHUMI_1_A0 h No No Yes No
SA126023SIHUMI_1_B0 h No No Yes No
SA126024SIHUMI_2_B0 h No No Yes No
SA126025SIHUMI_2_A0 h No No Yes No
SA126026SIHUMI_Bw_1_A0 h No No Yes Yes
SA126027SIHUMI_Bw_2_B0 h No No Yes Yes
SA126028SIHUMI_Bw_1_B0 h No No Yes Yes
SA126029SIHUMI_Bw_2_A0 h No No Yes Yes
SA126034SIHUMI_Tau_1_A0 h No Yes Yes no
SA126035SIHUMI_Tau_1_B0 h No Yes Yes no
SA126036SIHUMI_Tau_2_A0 h No Yes Yes no
SA126037SIHUMI_Tau_2_B0 h No Yes Yes no
SA126030SIHUMI_Bw_Tau_1_A0 h No Yes Yes Yes
SA126031SIHUMI_Bw_Tau_2_B0 h No Yes Yes Yes
SA126032SIHUMI_Bw_Tau_1_B0 h No Yes Yes Yes
SA126033SIHUMI_Bw_Tau_2_A0 h No Yes Yes Yes
SA126038SQ_1_B0 h Yes No No no
SA126039SQ_1_A0 h Yes No No no
SA126040SQ_2_B0 h Yes No No no
SA126041SQ_2_A0 h Yes No No no
SA126046SIHUMI_SQ_1_A0 h Yes No Yes no
SA126047SIHUMI_SQ_2_B0 h Yes No Yes no
SA126048SIHUMI_SQ_1_B0 h Yes No Yes no
SA126049SIHUMI_SQ_2_A0 h Yes No Yes no
SA126042SIHUMI_Bw_SQ_1_A0 h Yes No Yes Yes
SA126043SIHUMI_Bw_SQ_1_B0 h Yes No Yes Yes
SA126044SIHUMI_Bw_SQ_2_B0 h Yes No Yes Yes
SA126045SIHUMI_Bw_SQ_2_A0 h Yes No Yes Yes
SA126050SIHUMI_6_B24 h No No Yes No
SA126051SIHUMI_5_B24 h No No Yes No
SA126052SIHUMI_5_A24 h No No Yes No
SA126053SIHUMI_6_A24 h No No Yes No
SA126054SIHUMI_Bw_5_A24 h No No Yes Yes
SA126055SIHUMI_Bw_6_A24 h No No Yes Yes
SA126056SIHUMI_Bw_6_B24 h No No Yes Yes
SA126057SIHUMI_Bw_5_B24 h No No Yes Yes
SA126058Tau_1_B24 h No Yes No no
SA126059Tau_2_B24 h No Yes No no
SA126060Tau_2_A24 h No Yes No no
SA126061Tau_1_A24 h No Yes No no
SA126066SIHUMI_Tau_5_B24 h No Yes Yes no
SA126067SIHUMI_Tau_6_B24 h No Yes Yes no
SA126068SIHUMI_Tau_5_A24 h No Yes Yes no
SA126069SIHUMI_Tau_6_A24 h No Yes Yes no
SA126062SIHUMI_Bw_Tau_6_B24 h No Yes Yes Yes
SA126063SIHUMI_Bw_Tau_6_A24 h No Yes Yes Yes
SA126064SIHUMI_Bw_Tau_5_B24 h No Yes Yes Yes
SA126065SIHUMI_Bw_Tau_5_A24 h No Yes Yes Yes
SA126074SIHUMI_SQ_5_B24 h Yes No Yes no
SA126075SIHUMI_SQ_6_B24 h Yes No Yes no
SA126076SIHUMI_SQ_5_A24 h Yes No Yes no
SA126077SIHUMI_SQ_6_A24 h Yes No Yes no
SA126070SIHUMI_Bw_SQ_5_A24 h Yes No Yes Yes
SA126071SIHUMI_Bw_SQ_5_B24 h Yes No Yes Yes
SA126072SIHUMI_Bw_SQ_6_A24 h Yes No Yes Yes
SA126073SIHUMI_Bw_SQ_6_B24 h Yes No Yes Yes
SA126078SIHUMI_4_B3 h No No Yes No
SA126079SIHUMI_4_A3 h No No Yes No
SA126080SIHUMI_3_A3 h No No Yes No
SA126099SIHUMI_3_B3h No No Yes No
SA126081SIHUMI_Bw_4_B3 h No No Yes Yes
SA126082SIHUMI_Bw_3_A3 h No No Yes Yes
SA126083SIHUMI_Bw_4_A3 h No No Yes Yes
SA126100SIHUMI_Bw_3_B3h No No Yes Yes
SA126087SIHUMI_Tau_4_A3 h No Yes Yes no
SA126088SIHUMI_Tau_4_B3 h No Yes Yes no
SA126089SIHUMI_Tau_3_A3 h No Yes Yes no
SA126102SIHUMI_Tau_3_B3h No Yes Yes no
SA126084SIHUMI_Bw_Tau_4_A3 h No Yes Yes Yes
SA126085SIHUMI_Bw_Tau_3_A3 h No Yes Yes Yes
SA126086SIHUMI_Bw_Tau_4_B3 h No Yes Yes Yes
SA126101SIHUMI_Bw_Tau_3_B3h No Yes Yes Yes
SA126090SQ_8_B3 h Yes No No no
SA126091SQ_8_A3 h Yes No No no
SA126092SQ_7_A3 h Yes No No no
SA126103SQ_7_B3h Yes No No no
SA126096SIHUMI_SQ_4_A3 h Yes No Yes no
SA126097SIHUMI_SQ_4_B3 h Yes No Yes no
SA126098SIHUMI_SQ_3_A3 h Yes No Yes no
SA126105SIHUMI_SQ_3_B3h Yes No Yes no
SA126093SIHUMI_Bw_SQ_3_A3 h Yes No Yes Yes
SA126094SIHUMI_Bw_SQ_4_B3 h Yes No Yes Yes
SA126095SIHUMI_Bw_SQ_4_A3 h Yes No Yes Yes
SA126104SIHUMI_Bw_SQ_3_B3h Yes No Yes Yes
SA126106SIHUMI_7_A48 h No No Yes No
SA126107SIHUMI_8_B48 h No No Yes No
SA126108SIHUMI_8_A48 h No No Yes No
SA126109SIHUMI_7_B48 h No No Yes No
SA126110SIHUMI_Bw_8_A48 h No No Yes Yes
SA126111SIHUMI_Bw_8_B48 h No No Yes Yes
SA126112SIHUMI_Bw_7_A48 h No No Yes Yes
SA126113SIHUMI_Bw_7_B48 h No No Yes Yes
SA126114Tau_7_B48 h No Yes No no
SA126115Tau_8_B48 h No Yes No no
SA126116Tau_8_A48 h No Yes No no
SA126117Tau_7_A48 h No Yes No no
SA126122SIHUMI_Tau_7_A48 h No Yes Yes no
SA126123SIHUMI_Tau_7_B48 h No Yes Yes no
SA126124SIHUMI_Tau_8_A48 h No Yes Yes no
SA126125SIHUMI_Tau_8_B48 h No Yes Yes no
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Collection:

Collection ID:CO001565
Collection Summary:For each 10 ml incubation, DS medium supplemented with either taurine (20 mM) or sulfoquinovose (SQ, 4 mM) was inoculated with the SIHUMI bacteria or the SIHUMI consortium and B. wadsworthia. Control incubations of medium containing only sulfonates or bacteria were included. The incubations were conducted under anoxic conditions at 37 °C in duplicates. Samples (600 µl) were withdrawn after 0, 3, 24 and 48 h for quantification of sulfoquinovose (SQ), 2,3-dihydroxypropane-1-sulfonate (DHPS), taurine and isethionate.
Sample Type:Bacterial cells

Treatment:

Treatment ID:TR001585
Treatment Summary:For each 10 ml incubation, DS medium supplemented with either taurine (20 mM) or sulfoquinovose (SQ, 4 mM) was inoculated with the SIHUMI bacteria or the SIHUMI consortium and B. wadsworthia. Control incubations of medium containing only sulfonates or bacteria were included. The incubations were conducted under anoxic conditions at 37 °C in duplicates. Samples (600 µl) were withdrawn after 0, 3, 24 and 48 h for quantification of sulfoquinovose (SQ), 2,3-dihydroxypropane-1-sulfonate (DHPS), taurine and isethionate.

Sample Preparation:

Sampleprep ID:SP001578
Sampleprep Summary:For the analysis of sulfonates by LC-MS/MS-MRM, aliquots of 250 µl for each sample were centrifuged (14 000 x g, 4 °C, 5 min) and 50 µl of the supernatant stored at – 20 °C until further processing. Samples were thawed, centrifuged at 18 000 x g at RT for 2 min and the supernatant was diluted 1:10 000 in 50% aqueous acetonitrile. Subsequently, 500 µl of each sample were placed in glass vials (Wicom, Heppenheim, Germany) and stored at - 80 °C until LC-MS/MS analysis.
Sampleprep Protocol Filename:sven_haange_Sample_preparation-application_experiment.pdf

Combined analysis:

Analysis ID AN002479
Analysis type MS
Chromatography type HILIC
Chromatography system Dionex 3000 HPLC (Dionex,Sunnyvale, USA)
Column BEH amide (100 x 2.1mm,1.7um)
MS Type ESI
MS instrument type Triple quadrupole
MS instrument name ABI Sciex 5500 QTrap
Ion Mode NEGATIVE
Units mM

Chromatography:

Chromatography ID:CH001816
Methods Filename:sven_haange_20201002_055740_MS-parameters.pdf
sven_haange_20201002_055740_LC_parameters-sulfonates.pdf
Chromatography Comments:BEH amide column, 2.1 x 100 mm, 1.7 µm, Waters, Milford, USA
Instrument Name:Dionex 3000 HPLC (Dionex,Sunnyvale, USA)
Column Name:BEH amide (100 x 2.1mm,1.7um)
Chromatography Type:HILIC

MS:

MS ID:MS002299
Analysis ID:AN002479
Instrument Name:ABI Sciex 5500 QTrap
Instrument Type:Triple quadrupole
MS Type:ESI
MS Comments:As software used Analyst 1.6.2 (Sciex)
Ion Mode:NEGATIVE
Analysis Protocol File:sven_haange_20201002_055740_LC_parameters-sulfonates.pdf
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