#METABOLOMICS WORKBENCH sven_haange_20201002_062351_mwtab.txt DATATRACK_ID:2204 STUDY_ID:ST001498 ANALYSIS_ID:AN002481 PROJECT_ID:000000 VERSION 1 CREATED_ON October 5, 2020, 9:56 am #PROJECT PR:PROJECT_TITLE A multiplexed quantitativeanalysis of five sulfonates in the intestinal PR:PROJECT_TITLE microbiome PR:PROJECT_SUMMARY Our aim was to develop a method to quantify five of the sulfonates in the PR:PROJECT_SUMMARY intestine and apply it in a simplified human microbiome model. These were PR:PROJECT_SUMMARY taurine, its metabolic precursor cysteate and one of its degradation products PR:PROJECT_SUMMARY isethionate, as well as sulfoquinovose and one of its most relevant degradation PR:PROJECT_SUMMARY products 2,3-dihydroxy-1-propanesulfonate. PR:INSTITUTE Helmholtz Centre for Environmental Research - UFZ PR:LAST_NAME Haange PR:FIRST_NAME Sven PR:ADDRESS Permoserstrasse 1, Leipzig, Saxony, 04318, Germany PR:EMAIL sven.haange@ufz.de PR:PHONE 0049 341 2351099 #STUDY ST:STUDY_TITLE Interday validation of of developed quantatation method ST:STUDY_SUMMARY To validate this method , we spiked either taurine or sulfoquinovose into fecal ST:STUDY_SUMMARY supernatents and determined interday accuracy and precission of method ST:INSTITUTE Helmholtz Centre for Environmental Research - UFZ ST:LAST_NAME Haange ST:FIRST_NAME Sven ST:ADDRESS Permoserstrasse 1, Leipzig, Saxony, 04318, Germany ST:EMAIL sven.haange@ufz.de ST:PHONE 0049 341 2351099 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Fecal Bacteria #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - Spike_00025_1 Sulfonate after Dilution (ng/mL):0.025 Sample_ID=68; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0005_1 Sulfonate after Dilution (ng/mL):0.5 Sample_ID=69; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00075_1 Sulfonate after Dilution (ng/mL):0.75 Sample_ID=70; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_001_1 Sulfonate after Dilution (ng/mL):1 Sample_ID=71; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0015_1 Sulfonate after Dilution (ng/mL):1.5 Sample_ID=72; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_002_1 Sulfonate after Dilution (ng/mL):2 Sample_ID=73; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_003_1 Sulfonate after Dilution (ng/mL):3 Sample_ID=74; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_006_1 Sulfonate after Dilution (ng/mL):6 Sample_ID=75; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_010_1 Sulfonate after Dilution (ng/mL):10 Sample_ID=76; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_020_1 Sulfonate after Dilution (ng/mL):20 Sample_ID=77; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_050_1 Sulfonate after Dilution (ng/mL):50 Sample_ID=78; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_100_1 Sulfonate after Dilution (ng/mL):100 Sample_ID=79; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_200_1 Sulfonate after Dilution (ng/mL):200 Sample_ID=80; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_300_1 Sulfonate after Dilution (ng/mL):300 Sample_ID=81; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_450_1 Sulfonate after Dilution (ng/mL):450 Sample_ID=82; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_600_1 Sulfonate after Dilution (ng/mL):600 Sample_ID=83; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00025_2 Sulfonate after Dilution (ng/mL):0.025 Sample_ID=96; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0005_2 Sulfonate after Dilution (ng/mL):0.5 Sample_ID=97; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00075_2 Sulfonate after Dilution (ng/mL):0.75 Sample_ID=98; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_001_2 Sulfonate after Dilution (ng/mL):1 Sample_ID=99; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0015_2 Sulfonate after Dilution (ng/mL):1.5 Sample_ID=100; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_002_2 Sulfonate after Dilution (ng/mL):2 Sample_ID=101; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_003_2 Sulfonate after Dilution (ng/mL):3 Sample_ID=102; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_006_2 Sulfonate after Dilution (ng/mL):6 Sample_ID=103; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_010_2 Sulfonate after Dilution (ng/mL):10 Sample_ID=104; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_020_2 Sulfonate after Dilution (ng/mL):20 Sample_ID=105; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_050_2 Sulfonate after Dilution (ng/mL):50 Sample_ID=106; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_100_2 Sulfonate after Dilution (ng/mL):100 Sample_ID=107; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_200_2 Sulfonate after Dilution (ng/mL):200 Sample_ID=108; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_300_2 Sulfonate after Dilution (ng/mL):300 Sample_ID=109; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_450_2 Sulfonate after Dilution (ng/mL):450 Sample_ID=110; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_600_2 Sulfonate after Dilution (ng/mL):600 Sample_ID=111; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00025_3 Sulfonate after Dilution (ng/mL):0.025 Sample_ID=124; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0005_3 Sulfonate after Dilution (ng/mL):0.5 Sample_ID=125; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00075_3 Sulfonate after Dilution (ng/mL):0.75 Sample_ID=126; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_001_3 Sulfonate after Dilution (ng/mL):1 Sample_ID=127; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0015_3 Sulfonate after Dilution (ng/mL):1.5 Sample_ID=128; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_002_3 Sulfonate after Dilution (ng/mL):2 Sample_ID=129; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_003_3 Sulfonate after Dilution (ng/mL):3 Sample_ID=130; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_006_3 Sulfonate after Dilution (ng/mL):6 Sample_ID=131; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_010_3 Sulfonate after Dilution (ng/mL):10 Sample_ID=132; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_020_3 Sulfonate after Dilution (ng/mL):20 Sample_ID=133; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_050_3 Sulfonate after Dilution (ng/mL):50 Sample_ID=134; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_100_3 Sulfonate after Dilution (ng/mL):100 Sample_ID=135; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_200_3 Sulfonate after Dilution (ng/mL):200 Sample_ID=136; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_300_3 Sulfonate after Dilution (ng/mL):300 Sample_ID=137; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_450_3 Sulfonate after Dilution (ng/mL):450 Sample_ID=138; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_600_3 Sulfonate after Dilution (ng/mL):600 Sample_ID=139; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00025_4 Sulfonate after Dilution (ng/mL):0.025 Sample_ID=152; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0005_4 Sulfonate after Dilution (ng/mL):0.5 Sample_ID=153; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00075_4 Sulfonate after Dilution (ng/mL):0.75 Sample_ID=154; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_001_4 Sulfonate after Dilution (ng/mL):1 Sample_ID=155; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0015_4 Sulfonate after Dilution (ng/mL):1.5 Sample_ID=156; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_002_4 Sulfonate after Dilution (ng/mL):2 Sample_ID=157; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_003_4 Sulfonate after Dilution (ng/mL):3 Sample_ID=158; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_006_4 Sulfonate after Dilution (ng/mL):6 Sample_ID=159; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_010_4 Sulfonate after Dilution (ng/mL):10 Sample_ID=160; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_020_4 Sulfonate after Dilution (ng/mL):20 Sample_ID=161; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_050_4 Sulfonate after Dilution (ng/mL):50 Sample_ID=162; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_100_4 Sulfonate after Dilution (ng/mL):100 Sample_ID=163; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_200_4 Sulfonate after Dilution (ng/mL):200 Sample_ID=164; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_300_4 Sulfonate after Dilution (ng/mL):300 Sample_ID=165; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_450_4 Sulfonate after Dilution (ng/mL):450 Sample_ID=166; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_600_4 Sulfonate after Dilution (ng/mL):600 Sample_ID=167; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00025_5 Sulfonate after Dilution (ng/mL):0.025 Sample_ID=180; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0005_5 Sulfonate after Dilution (ng/mL):0.5 Sample_ID=181; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00075_5 Sulfonate after Dilution (ng/mL):0.75 Sample_ID=182; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_001_5 Sulfonate after Dilution (ng/mL):1 Sample_ID=183; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0015_5 Sulfonate after Dilution (ng/mL):1.5 Sample_ID=184; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_002_5 Sulfonate after Dilution (ng/mL):2 Sample_ID=185; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_003_5 Sulfonate after Dilution (ng/mL):3 Sample_ID=186; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_006_5 Sulfonate after Dilution (ng/mL):6 Sample_ID=187; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_010_5 Sulfonate after Dilution (ng/mL):10 Sample_ID=188; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_020_5 Sulfonate after Dilution (ng/mL):20 Sample_ID=189; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_050_5 Sulfonate after Dilution (ng/mL):50 Sample_ID=190; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_100_5 Sulfonate after Dilution (ng/mL):100 Sample_ID=191; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_200_5 Sulfonate after Dilution (ng/mL):200 Sample_ID=192; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_300_5 Sulfonate after Dilution (ng/mL):300 Sample_ID=193; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_450_5 Sulfonate after Dilution (ng/mL):450 Sample_ID=194; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_600_5 Sulfonate after Dilution (ng/mL):600 Sample_ID=195; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00025_6 Sulfonate after Dilution (ng/mL):0.025 Sample_ID=208; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0005_6 Sulfonate after Dilution (ng/mL):0.5 Sample_ID=209; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00075_6 Sulfonate after Dilution (ng/mL):0.75 Sample_ID=210; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_001_6 Sulfonate after Dilution (ng/mL):1 Sample_ID=211; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0015_6 Sulfonate after Dilution (ng/mL):1.5 Sample_ID=212; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_002_6 Sulfonate after Dilution (ng/mL):2 Sample_ID=213; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_003_6 Sulfonate after Dilution (ng/mL):3 Sample_ID=214; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_006_6 Sulfonate after Dilution (ng/mL):6 Sample_ID=215; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_010_6 Sulfonate after Dilution (ng/mL):10 Sample_ID=216; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_020_6 Sulfonate after Dilution (ng/mL):20 Sample_ID=217; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_050_6 Sulfonate after Dilution (ng/mL):50 Sample_ID=218; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_100_6 Sulfonate after Dilution (ng/mL):100 Sample_ID=219; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_200_6 Sulfonate after Dilution (ng/mL):200 Sample_ID=220; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_300_6 Sulfonate after Dilution (ng/mL):300 Sample_ID=221; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_450_6 Sulfonate after Dilution (ng/mL):450 Sample_ID=222; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_600_6 Sulfonate after Dilution (ng/mL):600 Sample_ID=223; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00025_7 Sulfonate after Dilution (ng/mL):0.025 Sample_ID=236; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0005_7 Sulfonate after Dilution (ng/mL):0.5 Sample_ID=237; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00075_7 Sulfonate after Dilution (ng/mL):0.75 Sample_ID=238; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_001_7 Sulfonate after Dilution (ng/mL):1 Sample_ID=239; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0015_7 Sulfonate after Dilution (ng/mL):1.5 Sample_ID=240; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_002_7 Sulfonate after Dilution (ng/mL):2 Sample_ID=241; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_003_7 Sulfonate after Dilution (ng/mL):3 Sample_ID=242; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_006_7 Sulfonate after Dilution (ng/mL):6 Sample_ID=243; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_010_7 Sulfonate after Dilution (ng/mL):10 Sample_ID=244; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_020_7 Sulfonate after Dilution (ng/mL):20 Sample_ID=245; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_050_7 Sulfonate after Dilution (ng/mL):50 Sample_ID=246; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_100_7 Sulfonate after Dilution (ng/mL):100 Sample_ID=247; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_200_7 Sulfonate after Dilution (ng/mL):200 Sample_ID=248; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_300_7 Sulfonate after Dilution (ng/mL):300 Sample_ID=249; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_450_7 Sulfonate after Dilution (ng/mL):450 Sample_ID=250; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_600_7 Sulfonate after Dilution (ng/mL):600 Sample_ID=251; RAW_FILE_NAME=20200914_Validation-Inter-day-accuracy_and_precision.wiff #COLLECTION CO:COLLECTION_SUMMARY One g of the human fecal sample was homogenized in anoxic phosphate-buffered CO:COLLECTION_SUMMARY saline (PBS, pH 7.0, Table 4) by vortexing with glass beads (c. 3 mm; Roth, CO:COLLECTION_SUMMARY Germany) to yield a 10% fecal suspension. The fecal suspension was further CO:COLLECTION_SUMMARY diluted to 1% in a Hungate tube containing anoxic PBS supplemented with 3.18 mM CO:COLLECTION_SUMMARY of sterile filtered Ti(III) nitrilotriacetate (Sigma-Aldrich, Germany) as CO:COLLECTION_SUMMARY reductant. Subsequently, fecal slurry aliquotes were centrifuged (14.000 x g, CO:COLLECTION_SUMMARY 4°C, 5 min) and the supernatant frozen until further processing. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY Fecal slurries were s spiked with cysteate, sulfoquinovose (SQ), TR:TREATMENT_SUMMARY 2,3-dihydroxypropane-1-sulfonate (DHPS), taurine and isethionate . #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Fecal supernatants were serially diluted using 50% acetonitrile and 0.1% formic SP:SAMPLEPREP_SUMMARY acid in water to obtain final dilution of 1:10,000. 500 µl of each sample were SP:SAMPLEPREP_SUMMARY placed in glass vials (Wicom, Heppenheim, Germany) and stored at - 80 °C until SP:SAMPLEPREP_SUMMARY LC-MS/MS analysis.For the analysis of sulfonates by LC-MS/MS-MRM, aliquots of SP:SAMPLEPREP_SUMMARY 250 µl for each sample were centrifuged (14 000 x g, 4 °C, 5 min) and 50 µl SP:SAMPLEPREP_SUMMARY of the supernatant stored at – 20 °C until further processing. Samples were SP:SAMPLEPREP_SUMMARY thawed, centrifuged at 18 000 x g at RT for 2 min and the supernatant was SP:SAMPLEPREP_SUMMARY diluted 1:10 000 in 50% aqueous acetonitrile. Subsequently, 500 µl of each SP:SAMPLEPREP_SUMMARY sample were placed in glass vials (Wicom, Heppenheim, Germany) and stored at - SP:SAMPLEPREP_SUMMARY 80 °C until LC-MS/MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Dionex 3000 HPLC (Dionex,Sunnyvale, USA) CH:COLUMN_NAME BEH amide (2.1 x 100 mm, 1.7 µm) CH:CHROMATOGRAPHY_COMMENTS BEH amide column, 2.1 x 100 mm, 1.7 µm, Waters, Milford, USA #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS As softwar used Analyst 1.6.2 (Sciex) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS mM MS_METABOLITE_DATA_START Samples Spike_00025_1 Spike_0005_1 Spike_00075_1 Spike_001_1 Spike_0015_1 Spike_002_1 Spike_003_1 Spike_006_1 Spike_010_1 Spike_020_1 Spike_050_1 Spike_100_1 Spike_200_1 Spike_300_1 Spike_450_1 Spike_600_1 Spike_00025_2 Spike_0005_2 Spike_00075_2 Spike_001_2 Spike_0015_2 Spike_002_2 Spike_003_2 Spike_006_2 Spike_010_2 Spike_020_2 Spike_050_2 Spike_100_2 Spike_200_2 Spike_300_2 Spike_450_2 Spike_600_2 Spike_00025_3 Spike_0005_3 Spike_00075_3 Spike_001_3 Spike_0015_3 Spike_002_3 Spike_003_3 Spike_006_3 Spike_010_3 Spike_020_3 Spike_050_3 Spike_100_3 Spike_200_3 Spike_300_3 Spike_450_3 Spike_600_3 Spike_00025_4 Spike_0005_4 Spike_00075_4 Spike_001_4 Spike_0015_4 Spike_002_4 Spike_003_4 Spike_006_4 Spike_010_4 Spike_020_4 Spike_050_4 Spike_100_4 Spike_200_4 Spike_300_4 Spike_450_4 Spike_600_4 Spike_00025_5 Spike_0005_5 Spike_00075_5 Spike_001_5 Spike_0015_5 Spike_002_5 Spike_003_5 Spike_006_5 Spike_010_5 Spike_020_5 Spike_050_5 Spike_100_5 Spike_200_5 Spike_300_5 Spike_450_5 Spike_600_5 Spike_00025_6 Spike_0005_6 Spike_00075_6 Spike_001_6 Spike_0015_6 Spike_002_6 Spike_003_6 Spike_006_6 Spike_010_6 Spike_020_6 Spike_050_6 Spike_100_6 Spike_200_6 Spike_300_6 Spike_450_6 Spike_600_6 Spike_00025_7 Spike_0005_7 Spike_00075_7 Spike_001_7 Spike_0015_7 Spike_002_7 Spike_003_7 Spike_006_7 Spike_010_7 Spike_020_7 Spike_050_7 Spike_100_7 Spike_200_7 Spike_300_7 Spike_450_7 Spike_600_7 Factors Sulfonate after Dilution (ng/mL):0.025 Sulfonate after Dilution (ng/mL):0.5 Sulfonate after Dilution (ng/mL):0.75 Sulfonate after Dilution (ng/mL):1 Sulfonate after Dilution (ng/mL):1.5 Sulfonate after Dilution (ng/mL):2 Sulfonate after Dilution (ng/mL):3 Sulfonate after Dilution (ng/mL):6 Sulfonate after Dilution (ng/mL):10 Sulfonate after Dilution (ng/mL):20 Sulfonate after Dilution (ng/mL):50 Sulfonate after Dilution (ng/mL):100 Sulfonate after Dilution (ng/mL):200 Sulfonate after Dilution (ng/mL):300 Sulfonate after Dilution (ng/mL):450 Sulfonate after Dilution (ng/mL):600 Sulfonate after Dilution (ng/mL):0.025 Sulfonate after Dilution (ng/mL):0.5 Sulfonate after Dilution (ng/mL):0.75 Sulfonate after Dilution (ng/mL):1 Sulfonate after Dilution (ng/mL):1.5 Sulfonate after Dilution (ng/mL):2 Sulfonate after Dilution (ng/mL):3 Sulfonate after Dilution (ng/mL):6 Sulfonate after Dilution (ng/mL):10 Sulfonate after Dilution (ng/mL):20 Sulfonate after Dilution (ng/mL):50 Sulfonate after Dilution (ng/mL):100 Sulfonate after Dilution (ng/mL):200 Sulfonate after Dilution (ng/mL):300 Sulfonate after Dilution (ng/mL):450 Sulfonate after Dilution (ng/mL):600 Sulfonate after Dilution (ng/mL):0.025 Sulfonate after Dilution (ng/mL):0.5 Sulfonate after Dilution (ng/mL):0.75 Sulfonate after Dilution (ng/mL):1 Sulfonate after Dilution (ng/mL):1.5 Sulfonate after Dilution (ng/mL):2 Sulfonate after Dilution (ng/mL):3 Sulfonate after Dilution (ng/mL):6 Sulfonate after Dilution (ng/mL):10 Sulfonate after Dilution (ng/mL):20 Sulfonate after Dilution (ng/mL):50 Sulfonate after Dilution (ng/mL):100 Sulfonate after Dilution (ng/mL):200 Sulfonate after Dilution (ng/mL):300 Sulfonate after Dilution (ng/mL):450 Sulfonate after Dilution (ng/mL):600 Sulfonate after Dilution (ng/mL):0.025 Sulfonate after Dilution (ng/mL):0.5 Sulfonate after Dilution (ng/mL):0.75 Sulfonate after Dilution (ng/mL):1 Sulfonate after Dilution (ng/mL):1.5 Sulfonate after Dilution (ng/mL):2 Sulfonate after Dilution (ng/mL):3 Sulfonate after Dilution (ng/mL):6 Sulfonate after Dilution (ng/mL):10 Sulfonate after Dilution (ng/mL):20 Sulfonate after Dilution (ng/mL):50 Sulfonate after Dilution (ng/mL):100 Sulfonate after Dilution (ng/mL):200 Sulfonate after Dilution (ng/mL):300 Sulfonate after Dilution (ng/mL):450 Sulfonate after Dilution (ng/mL):600 Sulfonate after Dilution (ng/mL):0.025 Sulfonate after Dilution (ng/mL):0.5 Sulfonate after Dilution (ng/mL):0.75 Sulfonate after Dilution (ng/mL):1 Sulfonate after Dilution (ng/mL):1.5 Sulfonate after Dilution (ng/mL):2 Sulfonate after Dilution (ng/mL):3 Sulfonate after Dilution (ng/mL):6 Sulfonate after Dilution (ng/mL):10 Sulfonate after Dilution (ng/mL):20 Sulfonate after Dilution (ng/mL):50 Sulfonate after Dilution (ng/mL):100 Sulfonate after Dilution (ng/mL):200 Sulfonate after Dilution (ng/mL):300 Sulfonate after Dilution (ng/mL):450 Sulfonate after Dilution (ng/mL):600 Sulfonate after Dilution (ng/mL):0.025 Sulfonate after Dilution (ng/mL):0.5 Sulfonate after Dilution (ng/mL):0.75 Sulfonate after Dilution (ng/mL):1 Sulfonate after Dilution (ng/mL):1.5 Sulfonate after Dilution (ng/mL):2 Sulfonate after Dilution (ng/mL):3 Sulfonate after Dilution (ng/mL):6 Sulfonate after Dilution (ng/mL):10 Sulfonate after Dilution (ng/mL):20 Sulfonate after Dilution (ng/mL):50 Sulfonate after Dilution (ng/mL):100 Sulfonate after Dilution (ng/mL):200 Sulfonate after Dilution (ng/mL):300 Sulfonate after Dilution (ng/mL):450 Sulfonate after Dilution (ng/mL):600 Sulfonate after Dilution (ng/mL):0.025 Sulfonate after Dilution (ng/mL):0.5 Sulfonate after Dilution (ng/mL):0.75 Sulfonate after Dilution (ng/mL):1 Sulfonate after Dilution (ng/mL):1.5 Sulfonate after Dilution (ng/mL):2 Sulfonate after Dilution (ng/mL):3 Sulfonate after Dilution (ng/mL):6 Sulfonate after Dilution (ng/mL):10 Sulfonate after Dilution (ng/mL):20 Sulfonate after Dilution (ng/mL):50 Sulfonate after Dilution (ng/mL):100 Sulfonate after Dilution (ng/mL):200 Sulfonate after Dilution (ng/mL):300 Sulfonate after Dilution (ng/mL):450 Sulfonate after Dilution (ng/mL):600 Cysteate 0.013148733 0.025251849 0.041338269 0.060948381 0.085078011 0.13180523 0.19002275 0.368505408 0.616695886 1.27087696 2.871858747 6.571735315 12.56201166 19.14978361 26.42697355 35.92562147 0.017018973 0.031266944 0.050417444 0.051872882 0.093391166 0.116371766 0.183015505 0.359966124 0.607390582 1.302170716 3.240201299 11.33703263 6.097455875 18.30781457 27.34685049 35.92627442 0.014732863 0.027065784 0.043918224 0.061536684 0.090568842 0.127337802 0.168702881 0.34412146 0.609164377 1.232704652 2.864327238 5.790523613 12.02592636 17.61787231 27.19312223 36.30876015 0.010829991 0.030823112 0.040857974 0.049590602 0.082299656 0.111408416 0.161199715 0.358832874 0.586340812 1.125618887 2.872144472 5.828981647 12.56229739 18.00103934 28.11250326 34.5470712 0.011810496 0.027207498 0.048579456 0.044366346 0.087876282 0.063516846 0.211971521 0.425691099 0.555914498 1.110512973 3.209407755 4.92529254 15.62659185 22.52077179 34.62388769 25.73805576 0.016580503 0.031977505 0.040556929 0.059937234 0.089965218 0.152778858 0.151246818 0.456888795 0.639967573 1.332449648 3.239839431 7.085259799 13.94113874 17.77123871 28.18911062 34.31727057 0.013941564 0.024589242 0.036462552 0.05477043 0.081810935 0.118579895 0.156880895 0.321575193 0.546019051 1.117469966 2.894636351 7.153707515 15.24287865 19.14958061 30.41007452 35.69561247 Isethionate 0.01835543 0.040064867 0.062457592 0.084396939 0.119525298 0.179785484 0.290098066 0.524477827 0.858095899 1.525084032 3.722584639 7.623005585 13.65860067 22.73631302 35.42566231 43.81189913 0.022801742 0.043261068 0.063607837 0.086342963 0.122494649 0.167973413 0.265771429 0.536554772 0.846261176 1.58284233 3.780680393 14.24950163 7.600500067 23.34243316 34.42386085 47.69546464 0.024322496 0.045463889 0.070812399 0.084339882 0.12503895 0.16255876 0.252394158 0.574386299 0.830584648 1.685847718 3.895777889 7.890889277 14.48612456 23.10040896 33.92398658 45.61918137 0.025345439 0.062855283 0.113670051 0.083089422 0.209179509 0.233060673 0.324050467 0.66318189 1.014016418 2.142789383 6.269161557 6.824378583 27.61018625 31.43417207 41.76047931 71.33252208 0.039894267 0.069675657 0.097754171 0.092752177 0.220551303 0.094798439 0.445783835 0.972992817 1.29788616 1.994222004 6.68549594 7.276109062 29.08542948 40.48412545 57.07384091 35.80332777 0.029505574 0.069630513 0.103393345 0.130110197 0.215389471 0.293863527 0.315475209 0.932502175 1.49006636 2.907672289 6.452390797 12.36274235 21.52778729 25.2853478 50.96520949 52.28297301 0.031369495 0.047850896 0.045691223 0.095366847 0.197808061 0.138682083 0.256943358 0.529996392 1.056184248 2.382907848 4.907790191 11.12086851 21.28848358 34.42413134 48.34736228 58.01345063 DHPS 0.017193395 0.034251246 0.050382324 0.067603069 0.103298597 0.145068955 0.213288233 0.432830213 0.696844346 1.354013431 3.341463656 6.771558826 13.3672223 19.48149436 28.97796655 39.78574135 0.018371786 0.034344256 0.051406081 0.072195861 0.104478266 0.132737061 0.194727279 0.411095144 0.65625731 1.3983421 3.374049255 13.04583452 6.720430228 19.06089026 29.23526323 39.78583436 0.019580658 0.035397837 0.052149164 0.068749166 0.100097755 0.136273957 0.195312196 0.424147565 0.667782189 1.300989306 3.165255851 6.603205404 13.3884189 19.06302946 30.01819087 39.78797356 0.01567408 0.033041964 0.050258842 0.055067883 0.097276891 0.124756866 0.190626634 0.405426435 0.653701034 1.315219696 3.356808959 6.583039531 13.59429369 18.8507694 31.62053515 40.47037294 0.016015155 0.037725699 0.054633366 0.052151262 0.11096873 0.07185528 0.248341905 0.505445009 0.677353026 1.331192722 3.699003803 5.619346541 18.22833726 25.76017314 42.61903634 28.46727653 0.017441384 0.043339812 0.054043035 0.07498865 0.110377085 0.170172765 0.185712115 0.522172346 0.828831375 1.609144456 4.323305918 8.083001272 15.49101768 20.76421285 38.78339597 37.49009672 0.015534629 0.03460859 0.040347257 0.061134305 0.09698256 0.12586016 0.185514529 0.380040109 0.639175536 1.31477014 3.323874364 8.430666408 15.88377953 22.07689314 38.45381395 40.46992339 SQ 0.010438505 0.021378157 0.029995424 0.042890767 0.056519495 0.086771604 0.118551597 0.277451561 0.398459996 0.793876446 1.88173005 3.984098812 8.005490224 11.91687397 18.27287255 24.32329428 0.010618185 0.019174336 0.029441719 0.036042179 0.059510481 0.077417285 0.107974971 0.238150711 0.378716064 0.78818905 1.863819579 7.455876025 3.788953766 12.03952885 18.27329669 24.07925694 0.010370667 0.016848897 0.029194202 0.038117046 0.05125685 0.073808422 0.114755721 0.214373776 0.376940663 0.751577887 1.778316119 3.807346436 7.15035723 10.93951023 17.84554715 24.20154574 0.009820018 0.021737515 0.033532782 0.035427358 0.068246312 0.084136309 0.136084374 0.287650494 0.44838392 0.879858439 2.35273888 4.46121918 9.228218117 13.38406334 21.2679462 27.07390645 0.010616718 0.026934522 0.037446366 0.031518175 0.07515455 0.047347056 0.172327989 0.361174486 0.46568177 0.855597837 2.414039798 3.581343384 12.16194147 17.84567097 26.70739977 18.82351691 0.010010698 0.026389617 0.032073347 0.04667992 0.067764723 0.115434713 0.120935096 0.37028581 0.560354614 1.068223347 2.950576773 5.492976207 10.44943279 13.99412431 24.81154498 25.78939091 0.011366237 0.024383811 0.031228732 0.043329576 0.065758917 0.08776045 0.124429673 0.269884256 0.420839222 0.879815659 2.230465358 5.524583854 10.93940572 15.03413558 25.17928717 27.13497904 Taurine 0.021364466 0.043345417 0.063300778 0.099716201 0.124682409 0.194822703 0.280052688 0.564323472 0.909686374 1.685395855 3.99338244 8.093463395 15.37100044 22.95431302 34.62916438 46.94098471 0.021438493 0.046745134 0.065223189 0.084630651 0.130306655 0.173792629 0.248061919 0.539642344 0.82316358 1.66787209 4.130500991 14.27922569 7.736966209 23.23591245 33.4993057 46.94050468 0.020348742 0.041220949 0.060066949 0.080027335 0.121075769 0.163074845 0.259569368 0.527002353 0.868429173 1.749731273 4.229358518 8.240594971 15.41888101 22.67394245 31.69794048 46.33029716 0.022953169 0.049184461 0.071914261 0.077459288 0.137374954 0.180680868 0.289996082 0.607844053 0.970300331 1.84730203 4.643544623 8.598598571 18.51048393 26.16343153 41.00491362 53.65049905 0.022251211 0.048482068 0.078235153 0.074168732 0.161096209 0.109295993 0.308948063 0.597071858 0.998814574 1.906596091 5.282137487 7.841158757 20.4121958 27.71001868 46.32961405 30.6592387 0.023802582 0.051881692 0.077754477 0.104931696 0.156913525 0.186714974 0.255253319 0.643734722 1.036384516 2.211460439 5.062091146 10.49448006 20.59869333 27.71009253 58.1632445 45.16000799 0.023894961 0.051974149 0.059919746 0.086904874 0.14701371 0.190325634 0.290383799 0.561667645 0.90514916 1.925585113 4.663776534 11.44412832 22.67324087 28.66775261 59.72465336 53.65088676 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Name SQ Sulfoquinovose DHPS 2,3-Dihydroxy-1-propanesulfonate Taurine Taurine Isethionate Isethionate Cysteate Cysteat METABOLITES_END #END