Summary of Study ST001498

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 IDST001498
Study TitleInterday validation of of developed quantatation method
Study SummaryTo validate this method , we spiked either taurine or sulfoquinovose into fecal supernatents and determined interday accuracy and precission of method
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:SU001572
Subject Type:Bacteria
Subject Species:Fecal Bacteria
Species Group:Bacteria

Factors:

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

mb_sample_id local_sample_id Sulfonate after Dilution (ng/mL)
SA126246Spike_00025_60.025
SA126247Spike_00025_70.025
SA126248Spike_00025_40.025
SA126249Spike_00025_20.025
SA126250Spike_00025_50.025
SA126251Spike_00025_10.025
SA126252Spike_00025_30.025
SA126253Spike_0005_40.5
SA126254Spike_0005_20.5
SA126255Spike_0005_60.5
SA126256Spike_0005_70.5
SA126257Spike_0005_10.5
SA126258Spike_0005_30.5
SA126259Spike_0005_50.5
SA126260Spike_00075_60.75
SA126261Spike_00075_30.75
SA126262Spike_00075_40.75
SA126263Spike_00075_20.75
SA126264Spike_00075_50.75
SA126265Spike_00075_70.75
SA126266Spike_00075_10.75
SA126267Spike_001_51
SA126268Spike_001_61
SA126269Spike_001_11
SA126270Spike_001_31
SA126271Spike_001_71
SA126272Spike_001_21
SA126273Spike_001_41
SA126302Spike_010_710
SA126303Spike_010_510
SA126304Spike_010_610
SA126305Spike_010_410
SA126306Spike_010_310
SA126307Spike_010_210
SA126308Spike_010_110
SA126323Spike_100_6100
SA126324Spike_100_7100
SA126325Spike_100_2100
SA126326Spike_100_3100
SA126327Spike_100_4100
SA126328Spike_100_5100
SA126329Spike_100_1100
SA126274Spike_0015_11.5
SA126275Spike_0015_71.5
SA126276Spike_0015_21.5
SA126277Spike_0015_41.5
SA126278Spike_0015_51.5
SA126279Spike_0015_61.5
SA126280Spike_0015_31.5
SA126281Spike_002_42
SA126282Spike_002_52
SA126283Spike_002_62
SA126284Spike_002_72
SA126285Spike_002_22
SA126286Spike_002_32
SA126287Spike_002_12
SA126309Spike_020_120
SA126310Spike_020_220
SA126311Spike_020_520
SA126312Spike_020_720
SA126313Spike_020_420
SA126314Spike_020_620
SA126315Spike_020_320
SA126330Spike_200_1200
SA126331Spike_200_7200
SA126332Spike_200_6200
SA126333Spike_200_2200
SA126334Spike_200_4200
SA126335Spike_200_3200
SA126336Spike_200_5200
SA126288Spike_003_73
SA126289Spike_003_13
SA126290Spike_003_43
SA126291Spike_003_23
SA126292Spike_003_53
SA126293Spike_003_63
SA126294Spike_003_33
SA126337Spike_300_5300
SA126338Spike_300_3300
SA126339Spike_300_7300
SA126340Spike_300_4300
SA126341Spike_300_1300
SA126342Spike_300_6300
SA126343Spike_300_2300
SA126344Spike_450_5450
SA126345Spike_450_3450
SA126346Spike_450_2450
SA126347Spike_450_6450
SA126348Spike_450_4450
SA126349Spike_450_7450
SA126350Spike_450_1450
SA126316Spike_050_250
SA126317Spike_050_650
SA126318Spike_050_350
SA126319Spike_050_550
SA126320Spike_050_750
SA126321Spike_050_150
SA126322Spike_050_450
SA126295Spike_006_16
SA126296Spike_006_46
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Collection:

Collection ID:CO001567
Collection Summary:One g of the human fecal sample was homogenized in anoxic phosphate-buffered saline (PBS, pH 7.0, Table 4) by vortexing with glass beads (c. 3 mm; Roth, Germany) to yield a 10% fecal suspension. The fecal suspension was further diluted to 1% in a Hungate tube containing anoxic PBS supplemented with 3.18 mM of sterile filtered Ti(III) nitrilotriacetate (Sigma-Aldrich, Germany) as reductant. Subsequently, fecal slurry aliquotes were centrifuged (14.000 x g, 4°C, 5 min) and the supernatant frozen until further processing.
Sample Type:Feces

Treatment:

Treatment ID:TR001587
Treatment Summary:Fecal slurries were s spiked with cysteate, sulfoquinovose (SQ), 2,3-dihydroxypropane-1-sulfonate (DHPS), taurine and isethionate .

Sample Preparation:

Sampleprep ID:SP001580
Sampleprep Summary:Fecal supernatants were serially diluted using 50% acetonitrile and 0.1% formic acid in water to obtain final dilution of 1:10,000. 500 µl of each sample were placed in glass vials (Wicom, Heppenheim, Germany) and stored at - 80 °C until LC-MS/MS analysis.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 AN002481
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:CH001818
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:MS002301
Analysis ID:AN002481
Instrument Name:ABI Sciex 5500 QTrap
Instrument Type:Triple quadrupole
MS Type:ESI
MS Comments:As softwar used Analyst 1.6.2 (Sciex)
Ion Mode:NEGATIVE
Analysis Protocol File:sven_haange_20201002_055740_LC_parameters-sulfonates.pdf
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