#METABOLOMICS WORKBENCH sven_haange_20201002_055740_mwtab.txt DATATRACK_ID:2203 STUDY_ID:ST001497 ANALYSIS_ID:AN002480 PROJECT_ID:000000 VERSION 1 CREATED_ON October 5, 2020, 9:52 am #PROJECT PR:PROJECT_TITLE A multiplexed quantitative analysis 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 Intraday 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 intraday 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 Sulfonates after dilution (ng/mL):0.025 Sample_ID=68; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0005_1 Sulfonates after dilution (ng/mL):0.5 Sample_ID=69; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00075_1 Sulfonates after dilution (ng/mL):0.75 Sample_ID=70; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_001_1 Sulfonates after dilution (ng/mL):1 Sample_ID=71; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0015_1 Sulfonates after dilution (ng/mL):1.5 Sample_ID=72; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_002_1 Sulfonates after dilution (ng/mL):2 Sample_ID=73; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_003_1 Sulfonates after dilution (ng/mL):3 Sample_ID=74; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_006_1 Sulfonates after dilution (ng/mL):6 Sample_ID=75; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_010_1 Sulfonates after dilution (ng/mL):10 Sample_ID=76; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_020_1 Sulfonates after dilution (ng/mL):20 Sample_ID=77; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_050_1 Sulfonates after dilution (ng/mL):50 Sample_ID=78; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_100_1 Sulfonates after dilution (ng/mL):100 Sample_ID=79; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_200_1 Sulfonates after dilution (ng/mL):200 Sample_ID=80; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_300_1 Sulfonates after dilution (ng/mL):300 Sample_ID=81; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_450_1 Sulfonates after dilution (ng/mL):450 Sample_ID=82; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_600_1 Sulfonates after dilution (ng/mL):600 Sample_ID=83; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00025_2 Sulfonates after dilution (ng/mL):0.025 Sample_ID=96; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0005_2 Sulfonates after dilution (ng/mL):0.5 Sample_ID=97; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00075_2 Sulfonates after dilution (ng/mL):0.75 Sample_ID=98; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_001_2 Sulfonates after dilution (ng/mL):1 Sample_ID=99; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0015_2 Sulfonates after dilution (ng/mL):1.5 Sample_ID=100; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_002_2 Sulfonates after dilution (ng/mL):2 Sample_ID=101; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_003_2 Sulfonates after dilution (ng/mL):3 Sample_ID=102; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_006_2 Sulfonates after dilution (ng/mL):6 Sample_ID=103; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_010_2 Sulfonates after dilution (ng/mL):10 Sample_ID=104; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_020_2 Sulfonates after dilution (ng/mL):20 Sample_ID=105; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_050_2 Sulfonates after dilution (ng/mL):50 Sample_ID=106; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_100_2 Sulfonates after dilution (ng/mL):100 Sample_ID=107; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_200_2 Sulfonates after dilution (ng/mL):200 Sample_ID=108; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_300_2 Sulfonates after dilution (ng/mL):300 Sample_ID=109; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_450_2 Sulfonates after dilution (ng/mL):450 Sample_ID=110; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_600_2 Sulfonates after dilution (ng/mL):600 Sample_ID=111; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00025_3 Sulfonates after dilution (ng/mL):0.025 Sample_ID=124; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0005_3 Sulfonates after dilution (ng/mL):0.5 Sample_ID=125; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00075_3 Sulfonates after dilution (ng/mL):0.75 Sample_ID=126; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_001_3 Sulfonates after dilution (ng/mL):1 Sample_ID=127; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0015_3 Sulfonates after dilution (ng/mL):1.5 Sample_ID=128; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_002_3 Sulfonates after dilution (ng/mL):2 Sample_ID=129; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_003_3 Sulfonates after dilution (ng/mL):3 Sample_ID=130; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_006_3 Sulfonates after dilution (ng/mL):6 Sample_ID=131; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_010_3 Sulfonates after dilution (ng/mL):10 Sample_ID=132; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_020_3 Sulfonates after dilution (ng/mL):20 Sample_ID=133; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_050_3 Sulfonates after dilution (ng/mL):50 Sample_ID=134; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_100_3 Sulfonates after dilution (ng/mL):100 Sample_ID=135; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_200_3 Sulfonates after dilution (ng/mL):200 Sample_ID=136; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_300_3 Sulfonates after dilution (ng/mL):300 Sample_ID=137; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_450_3 Sulfonates after dilution (ng/mL):450 Sample_ID=138; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_600_3 Sulfonates after dilution (ng/mL):600 Sample_ID=139; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00025_4 Sulfonates after dilution (ng/mL):0.025 Sample_ID=152; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0005_4 Sulfonates after dilution (ng/mL):0.5 Sample_ID=153; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00075_4 Sulfonates after dilution (ng/mL):0.75 Sample_ID=154; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_001_4 Sulfonates after dilution (ng/mL):1 Sample_ID=155; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0015_4 Sulfonates after dilution (ng/mL):1.5 Sample_ID=156; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_002_4 Sulfonates after dilution (ng/mL):2 Sample_ID=157; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_003_4 Sulfonates after dilution (ng/mL):3 Sample_ID=158; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_006_4 Sulfonates after dilution (ng/mL):6 Sample_ID=159; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_010_4 Sulfonates after dilution (ng/mL):10 Sample_ID=160; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_020_4 Sulfonates after dilution (ng/mL):20 Sample_ID=161; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_050_4 Sulfonates after dilution (ng/mL):50 Sample_ID=162; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_100_4 Sulfonates after dilution (ng/mL):100 Sample_ID=163; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_200_4 Sulfonates after dilution (ng/mL):200 Sample_ID=164; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_300_4 Sulfonates after dilution (ng/mL):300 Sample_ID=165; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_450_4 Sulfonates after dilution (ng/mL):450 Sample_ID=166; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_600_4 Sulfonates after dilution (ng/mL):600 Sample_ID=167; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00025_5 Sulfonates after dilution (ng/mL):0.025 Sample_ID=180; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0005_5 Sulfonates after dilution (ng/mL):0.5 Sample_ID=181; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00075_5 Sulfonates after dilution (ng/mL):0.75 Sample_ID=182; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_001_5 Sulfonates after dilution (ng/mL):1 Sample_ID=183; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0015_5 Sulfonates after dilution (ng/mL):1.5 Sample_ID=184; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_002_5 Sulfonates after dilution (ng/mL):2 Sample_ID=185; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_003_5 Sulfonates after dilution (ng/mL):3 Sample_ID=186; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_006_5 Sulfonates after dilution (ng/mL):6 Sample_ID=187; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_010_5 Sulfonates after dilution (ng/mL):10 Sample_ID=188; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_020_5 Sulfonates after dilution (ng/mL):20 Sample_ID=189; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_050_5 Sulfonates after dilution (ng/mL):50 Sample_ID=190; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_100_5 Sulfonates after dilution (ng/mL):100 Sample_ID=191; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_200_5 Sulfonates after dilution (ng/mL):200 Sample_ID=192; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_300_5 Sulfonates after dilution (ng/mL):300 Sample_ID=193; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_450_5 Sulfonates after dilution (ng/mL):450 Sample_ID=194; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_600_5 Sulfonates after dilution (ng/mL):600 Sample_ID=195; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00025_6 Sulfonates after dilution (ng/mL):0.025 Sample_ID=208; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0005_6 Sulfonates after dilution (ng/mL):0.5 Sample_ID=209; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00075_6 Sulfonates after dilution (ng/mL):0.75 Sample_ID=210; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_001_6 Sulfonates after dilution (ng/mL):1 Sample_ID=211; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0015_6 Sulfonates after dilution (ng/mL):1.5 Sample_ID=212; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_002_6 Sulfonates after dilution (ng/mL):2 Sample_ID=213; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_003_6 Sulfonates after dilution (ng/mL):3 Sample_ID=214; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_006_6 Sulfonates after dilution (ng/mL):6 Sample_ID=215; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_010_6 Sulfonates after dilution (ng/mL):10 Sample_ID=216; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_020_6 Sulfonates after dilution (ng/mL):20 Sample_ID=217; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_050_6 Sulfonates after dilution (ng/mL):50 Sample_ID=218; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_100_6 Sulfonates after dilution (ng/mL):100 Sample_ID=219; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_200_6 Sulfonates after dilution (ng/mL):200 Sample_ID=220; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_300_6 Sulfonates after dilution (ng/mL):300 Sample_ID=221; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_450_6 Sulfonates after dilution (ng/mL):450 Sample_ID=222; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_600_6 Sulfonates after dilution (ng/mL):600 Sample_ID=223; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00025_7 Sulfonates after dilution (ng/mL):0.025 Sample_ID=236; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0005_7 Sulfonates after dilution (ng/mL):0.5 Sample_ID=237; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_00075_7 Sulfonates after dilution (ng/mL):0.75 Sample_ID=238; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_001_7 Sulfonates after dilution (ng/mL):1 Sample_ID=239; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_0015_7 Sulfonates after dilution (ng/mL):1.5 Sample_ID=240; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_002_7 Sulfonates after dilution (ng/mL):2 Sample_ID=241; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_003_7 Sulfonates after dilution (ng/mL):3 Sample_ID=242; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_006_7 Sulfonates after dilution (ng/mL):6 Sample_ID=243; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_010_7 Sulfonates after dilution (ng/mL):10 Sample_ID=244; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_020_7 Sulfonates after dilution (ng/mL):20 Sample_ID=245; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_050_7 Sulfonates after dilution (ng/mL):50 Sample_ID=246; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_100_7 Sulfonates after dilution (ng/mL):100 Sample_ID=247; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_200_7 Sulfonates after dilution (ng/mL):200 Sample_ID=248; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_300_7 Sulfonates after dilution (ng/mL):300 Sample_ID=249; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_450_7 Sulfonates after dilution (ng/mL):450 Sample_ID=250; RAW_FILE_NAME=20200909_Validation-Intra-day-accuracy_and_precision.wiff SUBJECT_SAMPLE_FACTORS - Spike_600_7 Sulfonates after dilution (ng/mL):600 Sample_ID=251; RAW_FILE_NAME=20200909_Validation-Intra-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 Sulfonates after dilution (ng/mL):0.025 Sulfonates after dilution (ng/mL):0.5 Sulfonates after dilution (ng/mL):0.75 Sulfonates after dilution (ng/mL):1 Sulfonates after dilution (ng/mL):1.5 Sulfonates after dilution (ng/mL):2 Sulfonates after dilution (ng/mL):3 Sulfonates after dilution (ng/mL):6 Sulfonates after dilution (ng/mL):10 Sulfonates after dilution (ng/mL):20 Sulfonates after dilution (ng/mL):50 Sulfonates after dilution (ng/mL):100 Sulfonates after dilution (ng/mL):200 Sulfonates after dilution (ng/mL):300 Sulfonates after dilution (ng/mL):450 Sulfonates after dilution (ng/mL):600 Sulfonates after dilution (ng/mL):0.025 Sulfonates after dilution (ng/mL):0.5 Sulfonates after dilution (ng/mL):0.75 Sulfonates after dilution (ng/mL):1 Sulfonates after dilution (ng/mL):1.5 Sulfonates after dilution (ng/mL):2 Sulfonates after dilution (ng/mL):3 Sulfonates after dilution (ng/mL):6 Sulfonates after dilution (ng/mL):10 Sulfonates after dilution (ng/mL):20 Sulfonates after dilution (ng/mL):50 Sulfonates after dilution (ng/mL):100 Sulfonates after dilution (ng/mL):200 Sulfonates after dilution (ng/mL):300 Sulfonates after dilution (ng/mL):450 Sulfonates after dilution (ng/mL):600 Sulfonates after dilution (ng/mL):0.025 Sulfonates after dilution (ng/mL):0.5 Sulfonates after dilution (ng/mL):0.75 Sulfonates after dilution (ng/mL):1 Sulfonates after dilution (ng/mL):1.5 Sulfonates after dilution (ng/mL):2 Sulfonates after dilution (ng/mL):3 Sulfonates after dilution (ng/mL):6 Sulfonates after dilution (ng/mL):10 Sulfonates after dilution (ng/mL):20 Sulfonates after dilution (ng/mL):50 Sulfonates after dilution (ng/mL):100 Sulfonates after dilution (ng/mL):200 Sulfonates after dilution (ng/mL):300 Sulfonates after dilution (ng/mL):450 Sulfonates after dilution (ng/mL):600 Sulfonates after dilution (ng/mL):0.025 Sulfonates after dilution (ng/mL):0.5 Sulfonates after dilution (ng/mL):0.75 Sulfonates after dilution (ng/mL):1 Sulfonates after dilution (ng/mL):1.5 Sulfonates after dilution (ng/mL):2 Sulfonates after dilution (ng/mL):3 Sulfonates after dilution (ng/mL):6 Sulfonates after dilution (ng/mL):10 Sulfonates after dilution (ng/mL):20 Sulfonates after dilution (ng/mL):50 Sulfonates after dilution (ng/mL):100 Sulfonates after dilution (ng/mL):200 Sulfonates after dilution (ng/mL):300 Sulfonates after dilution (ng/mL):450 Sulfonates after dilution (ng/mL):600 Sulfonates after dilution (ng/mL):0.025 Sulfonates after dilution (ng/mL):0.5 Sulfonates after dilution (ng/mL):0.75 Sulfonates after dilution (ng/mL):1 Sulfonates after dilution (ng/mL):1.5 Sulfonates after dilution (ng/mL):2 Sulfonates after dilution (ng/mL):3 Sulfonates after dilution (ng/mL):6 Sulfonates after dilution (ng/mL):10 Sulfonates after dilution (ng/mL):20 Sulfonates after dilution (ng/mL):50 Sulfonates after dilution (ng/mL):100 Sulfonates after dilution (ng/mL):200 Sulfonates after dilution (ng/mL):300 Sulfonates after dilution (ng/mL):450 Sulfonates after dilution (ng/mL):600 Sulfonates after dilution (ng/mL):0.025 Sulfonates after dilution (ng/mL):0.5 Sulfonates after dilution (ng/mL):0.75 Sulfonates after dilution (ng/mL):1 Sulfonates after dilution (ng/mL):1.5 Sulfonates after dilution (ng/mL):2 Sulfonates after dilution (ng/mL):3 Sulfonates after dilution (ng/mL):6 Sulfonates after dilution (ng/mL):10 Sulfonates after dilution (ng/mL):20 Sulfonates after dilution (ng/mL):50 Sulfonates after dilution (ng/mL):100 Sulfonates after dilution (ng/mL):200 Sulfonates after dilution (ng/mL):300 Sulfonates after dilution (ng/mL):450 Sulfonates after dilution (ng/mL):600 Sulfonates after dilution (ng/mL):0.025 Sulfonates after dilution (ng/mL):0.5 Sulfonates after dilution (ng/mL):0.75 Sulfonates after dilution (ng/mL):1 Sulfonates after dilution (ng/mL):1.5 Sulfonates after dilution (ng/mL):2 Sulfonates after dilution (ng/mL):3 Sulfonates after dilution (ng/mL):6 Sulfonates after dilution (ng/mL):10 Sulfonates after dilution (ng/mL):20 Sulfonates after dilution (ng/mL):50 Sulfonates after dilution (ng/mL):100 Sulfonates after dilution (ng/mL):200 Sulfonates after dilution (ng/mL):300 Sulfonates after dilution (ng/mL):450 Sulfonates after dilution (ng/mL):600 Cysteate 0.011243105 0.021185987 0.03015544 0.055603656 0.067354334 0.093497856 0.151208291 0.333378577 0.540579895 1.083614221 2.780161926 5.373654932 10.56759401 16.06051486 24.2651308 30.66195001 0.011611617 0.022806051 0.034695791 0.044012897 0.071616563 0.106381885 0.1620064 0.306630138 0.563198213 1.19592707 2.899427839 5.88229245 14.1842513 17.3826609 26.6302365 35.11297502 0.010071514 0.026411215 0.043793876 0.059716393 0.086972406 0.112003437 0.176666936 0.34354048 0.593850797 1.209196993 2.982228406 5.721735764 11.05473613 17.24296341 25.23898743 33.51313402 0.011551821 0.024762643 0.037695343 0.054730351 0.075798136 0.109172845 0.159234908 0.335147436 0.55695019 1.160476176 2.850070816 5.721686397 10.84609483 16.54760761 20.85850751 34.41698302 0.012256167 0.027691969 0.041389506 0.057312024 0.086793017 0.120167725 0.173706321 0.351704769 0.578374667 1.133229203 2.8506361 5.631861845 11.68102784 17.0348874 25.10044206 33.79177251 0.012676132 0.022897136 0.029989262 0.048206291 0.068161585 0.10536048 0.174195817 0.336202216 0.576082937 1.126070328 2.850430289 5.582984583 11.26363817 17.31280416 26.76897169 38.93683432 0.015735132 0.034230284 0.05654962 0.067535462 0.096599271 0.127192754 0.189075027 0.378198377 0.623641549 1.31408084 3.212267411 6.508019918 12.93265139 18.91228674 27.60361719 37.75509116 Isethionate 0.011058379 0.028735081 0.045325577 0.067539311 0.0892117 0.135104189 0.175020299 0.370193524 0.596498861 1.310016639 3.579897913 6.536948529 12.39463476 21.30207704 32.84057466 44.28580419 0.013339055 0.035820826 0.042529645 0.054225351 0.088591589 0.126592574 0.167414104 0.365304127 0.622526365 1.39186626 3.616551414 6.611884262 14.55110625 22.23073734 31.403426 42.96604561 0.014280858 0.031595268 0.050361996 0.061604845 0.115925039 0.114111076 0.208461606 0.370062097 0.647303065 1.300754489 3.589016141 6.885281389 15.14448702 21.71415885 28.67927429 38.85101622 0.017675606 0.029822935 0.06626988 0.077604403 0.093383257 0.158689902 0.177742177 0.369285247 0.750259748 1.346544233 3.376529049 6.612232318 10.55420908 20.99362485 25.68574479 44.16532249 0.012599356 0.042061751 0.064275079 0.052578737 0.079417993 0.111521594 0.154153946 0.312981094 0.58012979 1.218730573 3.210311787 6.489912888 12.10268835 18.85113974 26.42863687 37.23860085 0.006680267 0.027556579 0.043512333 0.053666737 0.086128438 0.111521594 0.165947672 0.327509495 0.578311097 1.20960455 3.284166665 5.84212915 12.9800719 18.34524726 25.79165104 35.64424855 0.015314233 0.032810052 0.040606669 0.061369089 0.089569954 0.112333388 0.171296021 0.365557012 0.613683787 1.255144187 3.099492589 6.819337738 12.58945584 18.95241549 28.2479941 34.85361063 DHPS 0.014150721 0.025581572 0.039270865 0.055821788 0.078848855 0.108358196 0.16500138 0.329455557 0.541227999 1.096278106 2.787716893 5.644003132 10.49506391 16.64374383 24.12996906 32.7443478 0.014120968 0.02645461 0.039993931 0.044056217 0.082433397 0.108029396 0.161810235 0.33079243 0.545603616 1.224467657 3.115090684 6.149363376 13.90472769 18.40235271 26.66310115 36.15584825 0.014647527 0.030892572 0.044884255 0.056169824 0.093349298 0.120907441 0.188114639 0.360182106 0.623599127 1.264943758 3.114263652 6.296463745 12.11122546 18.00105402 27.37797723 38.30035707 0.016076493 0.029764603 0.04736737 0.061813835 0.092823191 0.121435737 0.182915362 0.371595636 0.616856141 1.236729029 3.050790091 6.361637855 11.39381291 18.60218865 23.23697663 38.61705499 0.017911041 0.033855711 0.049502921 0.060337569 0.090442251 0.12372237 0.187614545 0.365723169 0.6246066 1.252180882 3.115271126 6.281018666 12.56450288 18.80595923 28.59740059 39.91859049 0.014677601 0.031223514 0.04687037 0.062972076 0.093228809 0.129523325 0.18512961 0.376836723 0.617562885 1.271094835 3.130001757 6.37881745 13.12907791 19.62096523 32.47037939 47.81590136 0.015820959 0.035526753 0.05162627 0.070288095 0.107475466 0.138353875 0.204824454 0.405659412 0.711752934 1.413675395 3.490851489 7.206297981 13.66160218 20.86742911 32.4689659 44.54669896 SQ 0.006771425 0.010140568 0.021131707 0.029913572 0.048968562 0.067526465 0.096799348 0.211681604 0.378481804 0.756267687 1.866427955 3.77745011 7.34542789 11.37735324 16.95577052 22.81034706 0.007540253 0.02145868 0.026484779 0.030074849 0.057690776 0.073155695 0.106847127 0.217863153 0.38576799 0.761896917 1.954904967 3.821741639 9.112953269 11.87454598 17.83958623 23.97032204 0.012812686 0.020655609 0.027393895 0.037004238 0.058931284 0.081024025 0.114163138 0.23456858 0.398607187 0.800695085 1.977133579 3.915771661 7.897988347 11.81944999 17.89495395 23.7495305 0.010480244 0.020532442 0.028320133 0.038096171 0.058752885 0.071456211 0.111775465 0.236047137 0.38241155 0.800516686 1.938292883 3.987394673 7.732114386 12.09543087 15.57503768 24.24643878 0.009620837 0.019452107 0.027515957 0.038838488 0.059439969 0.077666481 0.11964269 0.240048132 0.391935731 0.778558711 1.89976535 3.888112101 7.84271286 12.15079749 18.22630145 24.35703726 0.011099946 0.021096911 0.030265399 0.041422234 0.0600906 0.082183342 0.123607233 0.240146445 0.409155919 0.817319321 1.999281001 4.164369684 8.284666006 12.26135951 19.3862687 25.79316378 0.007243658 0.022542881 0.032208456 0.038946742 0.063524917 0.080646792 0.120966045 0.246342354 0.382765034 0.827933779 2.015418644 4.075566805 8.284234093 12.81324614 18.66782268 25.6270363 Taurine 0.019954222 0.03850463 0.058545128 0.07469344 0.112388742 0.148805364 0.222073246 0.460685148 0.777109672 1.517246401 3.898881401 7.649688201 14.58668283 22.21828006 31.13347501 43.65859309 0.019212373 0.037206034 0.056132675 0.061514804 0.114989573 0.151407788 0.225609258 0.462367419 0.758156749 1.69013838 4.314834302 8.136099108 18.20354621 22.7906806 34.16797406 46.83814242 0.021605184 0.041455015 0.063538248 0.08024493 0.128904865 0.178345732 0.260584331 0.506819121 0.85354007 1.716419067 4.294562896 8.093228483 15.75336018 23.07959814 33.38058359 44.86596217 0.02128972 0.043551375 0.062665489 0.077515354 0.126358668 0.168918137 0.246118105 0.509114654 0.820147795 1.669228431 4.19567861 8.306385945 15.16666362 23.37139813 26.09475876 46.83817951 0.019416617 0.041306798 0.063204489 0.080839448 0.123369036 0.170017053 0.247219276 0.506485362 0.828779845 1.603767385 4.036364034 8.050445813 15.50752561 22.50267379 33.38024983 46.15575196 0.020010022 0.040787022 0.063798022 0.083475296 0.124148525 0.168194018 0.253211717 0.506893289 0.847976521 1.661260779 4.254892911 8.135783894 15.72882793 22.79036538 37.54993956 48.29038059 0.022402814 0.043551754 0.070090601 0.090883982 0.137693894 0.181748896 0.26790219 0.534731126 0.892888428 1.811633085 4.413824967 8.970534023 16.49736579 24.25781976 33.77138199 52.72083728 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Name SQ Sulfoquinovose DHPS "2,3-Dihydroxy-1-propanesulfonate" Taurine Taurine Isethionate Isethionate Cysteate Cysteate METABOLITES_END #END