Summary of study ST001497

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 IDST001497
Study TitleIntraday validation of of developed quantatation method
Study SummaryTo validate this method , we spiked either taurine or sulfoquinovose into fecal supernatents and determined intraday accuracy and precission of method
Institute
Helmholtz Centre for Environmental Research - UFZ
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:SU001571
Subject Type:Bacteria
Subject Species:Fecal Bacteria

Factors:

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

mb_sample_id local_sample_id Sulfonates after dilution (ng/mL)
SA126134Spike_00025_60.025
SA126135Spike_00025_70.025
SA126136Spike_00025_40.025
SA126137Spike_00025_20.025
SA126138Spike_00025_50.025
SA126139Spike_00025_10.025
SA126140Spike_00025_30.025
SA126141Spike_0005_40.5
SA126142Spike_0005_20.5
SA126143Spike_0005_60.5
SA126144Spike_0005_70.5
SA126145Spike_0005_10.5
SA126146Spike_0005_30.5
SA126147Spike_0005_50.5
SA126148Spike_00075_60.75
SA126149Spike_00075_30.75
SA126150Spike_00075_40.75
SA126151Spike_00075_20.75
SA126152Spike_00075_50.75
SA126153Spike_00075_70.75
SA126154Spike_00075_10.75
SA126155Spike_001_51
SA126156Spike_001_61
SA126157Spike_001_11
SA126158Spike_001_31
SA126159Spike_001_71
SA126160Spike_001_21
SA126161Spike_001_41
SA126190Spike_010_710
SA126191Spike_010_510
SA126192Spike_010_610
SA126193Spike_010_410
SA126194Spike_010_310
SA126195Spike_010_210
SA126196Spike_010_110
SA126211Spike_100_6100
SA126212Spike_100_7100
SA126213Spike_100_2100
SA126214Spike_100_3100
SA126215Spike_100_4100
SA126216Spike_100_5100
SA126217Spike_100_1100
SA126162Spike_0015_11.5
SA126163Spike_0015_71.5
SA126164Spike_0015_21.5
SA126165Spike_0015_41.5
SA126166Spike_0015_51.5
SA126167Spike_0015_61.5
SA126168Spike_0015_31.5
SA126169Spike_002_42
SA126170Spike_002_52
SA126171Spike_002_62
SA126172Spike_002_72
SA126173Spike_002_22
SA126174Spike_002_32
SA126175Spike_002_12
SA126197Spike_020_120
SA126198Spike_020_220
SA126199Spike_020_520
SA126200Spike_020_720
SA126201Spike_020_420
SA126202Spike_020_620
SA126203Spike_020_320
SA126218Spike_200_1200
SA126219Spike_200_7200
SA126220Spike_200_6200
SA126221Spike_200_2200
SA126222Spike_200_4200
SA126223Spike_200_3200
SA126224Spike_200_5200
SA126176Spike_003_73
SA126177Spike_003_13
SA126178Spike_003_43
SA126179Spike_003_23
SA126180Spike_003_53
SA126181Spike_003_63
SA126182Spike_003_33
SA126225Spike_300_5300
SA126226Spike_300_3300
SA126227Spike_300_7300
SA126228Spike_300_4300
SA126229Spike_300_1300
SA126230Spike_300_6300
SA126231Spike_300_2300
SA126232Spike_450_5450
SA126233Spike_450_3450
SA126234Spike_450_2450
SA126235Spike_450_6450
SA126236Spike_450_4450
SA126237Spike_450_7450
SA126238Spike_450_1450
SA126204Spike_050_250
SA126205Spike_050_650
SA126206Spike_050_350
SA126207Spike_050_550
SA126208Spike_050_750
SA126209Spike_050_150
SA126210Spike_050_450
SA126183Spike_006_16
SA126184Spike_006_46
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Collection:

Collection ID:CO001566
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:TR001586
Treatment Summary:Fecal slurries were s spiked with cysteate, sulfoquinovose (SQ), 2,3-dihydroxypropane-1-sulfonate (DHPS), taurine and isethionate .

Sample Preparation:

Sampleprep ID:SP001579
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 AN002480
Analysis type MS
Chromatography type HILIC
Chromatography system Dionex 3000 HPLC (Dionex,Sunnyvale, USA)
Column BEH amide (2.1 x 100 mm, 1.7 µm)
MS Type ESI
MS instrument type Triple quadrupole
MS instrument name ABI Sciex 5500 QTrap
Ion Mode NEGATIVE
Units mM

Chromatography:

Chromatography ID:CH001817
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 (2.1 x 100 mm, 1.7 µm)
Chromatography Type:HILIC

MS:

MS ID:MS002300
Analysis ID:AN002480
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
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