#METABOLOMICS WORKBENCH douglas_walker_20180821_140312 DATATRACK_ID:1480 STUDY_ID:ST001040 ANALYSIS_ID:AN001703 PROJECT_ID:PR000696 VERSION 1 CREATED_ON August 22, 2018, 4:03 pm #PROJECT PR:PROJECT_TITLE Pregnancy Eating and Postpartum Diapers (PEAPOD) PR:PROJECT_TYPE Pilot Study PR:PROJECT_SUMMARY This was a pilot study (n=27), to assess the feasibility, acceptability, and PR:PROJECT_SUMMARY preliminary efficacy of implementing a randomized controlled trial of a diet PR:PROJECT_SUMMARY intervention in pregnancy designed to test the effect of maternal diet on the PR:PROJECT_SUMMARY maternal and infant gut microbiome. Our specific aims were to: 1) test PR:PROJECT_SUMMARY feasibility of enrollment and implementation; 2) assess acceptability of weekly PR:PROJECT_SUMMARY food deliveries; and 3) estimate the preliminary effect size of the intervention PR:PROJECT_SUMMARY relative to the usual care group on (a) maternal gut butyrate composition PR:PROJECT_SUMMARY measured in three maternal stool samples collected at two time points during PR:PROJECT_SUMMARY pregnancy (pre- and post-diet intervention phase) and also collected at 6 weeks PR:PROJECT_SUMMARY postpartum; and (b) infant gut butyrate composition measured in infant stool PR:PROJECT_SUMMARY samples collected at 6 weeks of age. The overall goal of PEAPOD was to gather PR:PROJECT_SUMMARY pilot data to effectively refine the intervention so that it can be tested in a PR:PROJECT_SUMMARY larger, longer study using a factorial design. For this pilot, we employed a PR:PROJECT_SUMMARY 2-arm RCT with a total sample size of 27 mother-child pairs. We enrolled women PR:PROJECT_SUMMARY in mid-pregnancy who were intending to breastfeed, randomized them to the diet PR:PROJECT_SUMMARY intervention (n=13) or to a usual care group (n=14) and followed them to 6 weeks PR:PROJECT_SUMMARY postpartum. Data collection included surveys of detailed maternal dietary PR:PROJECT_SUMMARY information, as well as collection of maternal blood, urine, and stool at three PR:PROJECT_SUMMARY time points (25 and 36 weeks gestation, and 6 weeks postpartum), and an infant PR:PROJECT_SUMMARY stool sample at 6 weeks of age along with information about infant feeding PR:PROJECT_SUMMARY practices. The diet intervention was initiated at 32 weeks gestation and PR:PROJECT_SUMMARY continued until birth of the baby; thus the 25 week gestation biospecimens are PR:PROJECT_SUMMARY pre-intervention and the 36 week gestation biospecimens are after 4 weeks of PR:PROJECT_SUMMARY receiving the diet intervention. We chose to collect the second set of PR:PROJECT_SUMMARY biospecimens at 36 weeks gestation to avoid missing post-intervention samples in PR:PROJECT_SUMMARY instances where women delivered preterm. We partnered with the hospital catering PR:PROJECT_SUMMARY service and the diet intervention including either legumes (e.g. minestrone with PR:PROJECT_SUMMARY white beans) or whole grains (e.g. beef barley), and 5 pieces of fresh fruit PR:PROJECT_SUMMARY (e.g. apples, oranges). In addition, in the first week, participants received a PR:PROJECT_SUMMARY collection of non-perishable high fiber foods (whole wheat breakfast cereal, PR:PROJECT_SUMMARY oatmeal, dried fruit, and canned beans) as well as upscale olive oil and vinegar PR:PROJECT_SUMMARY from a local store along with recipes for salad dressing, side dishes, and some PR:PROJECT_SUMMARY general information about the health benefits of the Mediterranean diet. We PR:PROJECT_SUMMARY anticipated that participants would likely share the food with their families PR:PROJECT_SUMMARY but our intent was to provide enough supplementary food to increase the fiber PR:PROJECT_SUMMARY consumption of the pregnant women. PR:INSTITUTE Michigan State University PR:DEPARTMENT Department of Epidemiology and Biostatistics PR:LAST_NAME Kerver PR:FIRST_NAME Jean PR:ADDRESS 314 Munson Professional Building, MSU/CHM Research, 1105 Sixth Street, Traverse PR:ADDRESS City, MI 49684 PR:EMAIL kerverje@msu.edu PR:PHONE 231-392-8227 PR:CONTRIBUTORS Jean Kerver, Sarah Comstock, Joseph Gardiner, Robert Wright, Lauren Petrick, PR:CONTRIBUTORS Douglas Walker #STUDY ST:STUDY_TITLE Maternal gut microbiome, pregnancy exposure to environmental contaminants, and ST:STUDY_TITLE child health outcomes: A pilot study exploring potential effect modifications by ST:STUDY_TITLE diet ST:STUDY_TYPE CHEAR Pilot Study ST:STUDY_SUMMARY Using specimens collected as part of a pilot RCT of a diet intervention in ST:STUDY_SUMMARY pregnancy, we propose to ship our time 2 blood and urine samples (collected ST:STUDY_SUMMARY post-diet intervention or usual care at 36 weeks gestation) to: 1) Assess ST:STUDY_SUMMARY biomarker confirmation of the diet intervention effect via: (a) carotenoids ST:STUDY_SUMMARY and/or other antioxidants (which have been shown to be a good marker of fruit ST:STUDY_SUMMARY and vegetable intake); and (b) untargeted metabolomics. 2) Assess pregnancy ST:STUDY_SUMMARY exposure to metals and/or other environmental contaminants. 3) Combine the ST:STUDY_SUMMARY biomarker data proposed here in aims 1 and 2 with the data being analyzed at MSU ST:STUDY_SUMMARY (diet survey data and butyrate composition of stool) to explore potential ST:STUDY_SUMMARY bi-directional effects on gut microbiome, environmental contaminants, and ST:STUDY_SUMMARY dietary factors. ST:INSTITUTE Icahn School of Medicine at Mount Sinai ST:DEPARTMENT Department of Environmental Medicine and Public Health ST:LABORATORY Mount Sinai CHEAR Untargeted Laboratory Hub ST:LAST_NAME Walker ST:FIRST_NAME Douglas ST:ADDRESS Atran Building RM AB3-39, 1428 Madison Ave ST:EMAIL douglas.walker@mssm.edu ST:PHONE 212-241-4392 ST:TOTAL_SUBJECTS 26 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - LQC_1 Sample Type/Matrix:Pooled quality control sample Project ID=2018-PF05 (Kerver); LIMS ID=NA; Readings SpG=NA; Dilution Factor=NA; ZHP run order=23; RPN run order=23 SUBJECT_SAMPLE_FACTORS - LQC_2 Sample Type/Matrix:Pooled quality control sample Project ID=2018-PF05 (Kerver); LIMS ID=NA; Readings SpG=NA; Dilution Factor=NA; ZHP run order=24; RPN run order=24 SUBJECT_SAMPLE_FACTORS - LQC_3 Sample Type/Matrix:Pooled quality control sample Project ID=2018-PF05 (Kerver); LIMS ID=NA; Readings SpG=NA; Dilution Factor=NA; ZHP run order=35; RPN run order=35 SUBJECT_SAMPLE_FACTORS - LQC_4 Sample Type/Matrix:Pooled quality control sample Project ID=2018-PF05 (Kerver); LIMS ID=NA; Readings SpG=NA; Dilution Factor=NA; ZHP run order=46; RPN run order=46 SUBJECT_SAMPLE_FACTORS - LQC_5 Sample Type/Matrix:Pooled quality control sample Project ID=2018-PF05 (Kerver); LIMS ID=NA; Readings SpG=NA; Dilution Factor=NA; ZHP run order=53; RPN run order=53 SUBJECT_SAMPLE_FACTORS - matrix_1 Sample Type/Matrix:Water matrix blank Project ID=2018-PF05 (Kerver); LIMS ID=NA; Readings SpG=NA; Dilution Factor=NA; ZHP run order=14; RPN run order=14 SUBJECT_SAMPLE_FACTORS - matrix_2 Sample Type/Matrix:Water matrix blank Project ID=2018-PF05 (Kerver); LIMS ID=NA; Readings SpG=NA; Dilution Factor=NA; ZHP run order=15; RPN run order=15 SUBJECT_SAMPLE_FACTORS - matrix_3 Sample Type/Matrix:Water matrix blank Project ID=2018-PF05 (Kerver); LIMS ID=NA; Readings SpG=NA; Dilution Factor=NA; ZHP run order=16; RPN run order=16 SUBJECT_SAMPLE_FACTORS - TCPP1 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0001; Readings SpG=1.0118; Dilution Factor=5.130434783; ZHP run order=25; RPN run order=25 SUBJECT_SAMPLE_FACTORS - TCPP2 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0002; Readings SpG=1.0153; Dilution Factor=6.652173913; ZHP run order=26; RPN run order=26 SUBJECT_SAMPLE_FACTORS - TCPP3 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0003; Readings SpG=1.0062; Dilution Factor=2.695652174; ZHP run order=27; RPN run order=27 SUBJECT_SAMPLE_FACTORS - TCPP4 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0004; Readings SpG=1.0054; Dilution Factor=2.347826087; ZHP run order=28; RPN run order=28 SUBJECT_SAMPLE_FACTORS - TCPP5 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0005; Readings SpG=1.0074; Dilution Factor=3.217391304; ZHP run order=29; RPN run order=29 SUBJECT_SAMPLE_FACTORS - TCPP6 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0006; Readings SpG=1.0231; Dilution Factor=10.04347826; ZHP run order=30; RPN run order=30 SUBJECT_SAMPLE_FACTORS - TCPP8 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0007; Readings SpG=1.0226; Dilution Factor=9.826086957; ZHP run order=31; RPN run order=31 SUBJECT_SAMPLE_FACTORS - TCPP10 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0008; Readings SpG=1.0256; Dilution Factor=11.13043478; ZHP run order=32; RPN run order=32 SUBJECT_SAMPLE_FACTORS - TCPP11 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0009; Readings SpG=1.0082; Dilution Factor=3.565217391; ZHP run order=33; RPN run order=33 SUBJECT_SAMPLE_FACTORS - TCPP12 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0010; Readings SpG=1.0023; Dilution Factor=1; ZHP run order=34; RPN run order=34 SUBJECT_SAMPLE_FACTORS - TCPP13 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0011; Readings SpG=1.0057; Dilution Factor=2.47826087; ZHP run order=36; RPN run order=36 SUBJECT_SAMPLE_FACTORS - TCPP15 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0012; Readings SpG=1.0086; Dilution Factor=3.739130435; ZHP run order=37; RPN run order=37 SUBJECT_SAMPLE_FACTORS - TCPP16 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0013; Readings SpG=1.0088; Dilution Factor=3.826086957; ZHP run order=38; RPN run order=38 SUBJECT_SAMPLE_FACTORS - TCPP17 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0014; Readings SpG=1.0199; Dilution Factor=8.652173913; ZHP run order=39; RPN run order=39 SUBJECT_SAMPLE_FACTORS - TCPP18 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0015; Readings SpG=1.0044; Dilution Factor=1.913043478; ZHP run order=40; RPN run order=40 SUBJECT_SAMPLE_FACTORS - TCPP19 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0016; Readings SpG=1.0091; Dilution Factor=3.956521739; ZHP run order=41; RPN run order=41 SUBJECT_SAMPLE_FACTORS - TCPP20 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0017; Readings SpG=1.0177; Dilution Factor=7.695652174; ZHP run order=42; RPN run order=42 SUBJECT_SAMPLE_FACTORS - TCPP21 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0018; Readings SpG=1.0089; Dilution Factor=3.869565217; ZHP run order=43; RPN run order=43 SUBJECT_SAMPLE_FACTORS - TCPP22 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0019; Readings SpG=1.0268; Dilution Factor=11.65217391; ZHP run order=44; RPN run order=44 SUBJECT_SAMPLE_FACTORS - TCPP23 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0020; Readings SpG=1.0076; Dilution Factor=3.304347826; ZHP run order=45; RPN run order=45 SUBJECT_SAMPLE_FACTORS - TCPP24 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0021; Readings SpG=1.0098; Dilution Factor=4.260869565; ZHP run order=47; RPN run order=47 SUBJECT_SAMPLE_FACTORS - TCPP25 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0022; Readings SpG=1.0082; Dilution Factor=3.565217391; ZHP run order=48; RPN run order=48 SUBJECT_SAMPLE_FACTORS - TCPP26 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0023; Readings SpG=1.0177; Dilution Factor=7.695652174; ZHP run order=49; RPN run order=49 SUBJECT_SAMPLE_FACTORS - TCPP27 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0024; Readings SpG=1.0095; Dilution Factor=4.130434783; ZHP run order=50; RPN run order=50 SUBJECT_SAMPLE_FACTORS - TCPP28 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0025; Readings SpG=1.0081; Dilution Factor=3.52173913; ZHP run order=51; RPN run order=51 SUBJECT_SAMPLE_FACTORS - TCPP29 Sample Type/Matrix:urine Project ID=2018-PF05 (Kerver); LIMS ID=18S071UR0026; Readings SpG=1.0025; Dilution Factor=1.086956522; ZHP run order=52; RPN run order=52 #COLLECTION CO:COLLECTION_SUMMARY For this pilot, we employed a 2-arm RCT with a total sample size of 27 CO:COLLECTION_SUMMARY mother-child pairs. We enrolled women in mid-pregnancy who were intending to CO:COLLECTION_SUMMARY breastfeed, randomized them to the diet intervention (n=13) or to a usual care CO:COLLECTION_SUMMARY group (n=14) and followed them to 6 weeks postpartum. Data collection included CO:COLLECTION_SUMMARY surveys of detailed maternal dietary information, as well as collection of CO:COLLECTION_SUMMARY maternal blood, urine, and stool at three time points (25 and 36 weeks CO:COLLECTION_SUMMARY gestation, and 6 weeks postpartum), and an infant stool sample at 6 weeks of age CO:COLLECTION_SUMMARY along with information about infant feeding practices. The diet intervention was CO:COLLECTION_SUMMARY initiated at 32 weeks gestation and continued until birth of the baby; thus the CO:COLLECTION_SUMMARY 25 week gestation biospecimens are pre-intervention and the 36 week gestation CO:COLLECTION_SUMMARY biospecimens are after 4 weeks of receiving the diet intervention. We chose to CO:COLLECTION_SUMMARY collect the second set of biospecimens at 36 weeks gestation to avoid missing CO:COLLECTION_SUMMARY post-intervention samples in instances where women delivered preterm. CO:SAMPLE_TYPE Urine #TREATMENT TR:TREATMENT_SUMMARY We enrolled women in mid-pregnancy who were intending to breastfeed, randomized TR:TREATMENT_SUMMARY them to the diet intervention (n=13) or to a usual care group (n=14) and TR:TREATMENT_SUMMARY followed them to 6 weeks postpartum. We partnered with the hospital catering TR:TREATMENT_SUMMARY service and the diet intervention consisted of weekly food delivery of 3 large TR:TREATMENT_SUMMARY prepared salads (without dressing), 2 quarts of soup including either legumes TR:TREATMENT_SUMMARY (e.g. minestrone with white beans) or whole grains (e.g. beef barley), and 5 TR:TREATMENT_SUMMARY pieces of fresh fruit (e.g. apples, oranges). In addition, in the first week, TR:TREATMENT_SUMMARY participants received a collection of non-perishable high fiber foods (whole TR:TREATMENT_SUMMARY wheat breakfast cereal, oatmeal, dried fruit, and canned beans) as well as TR:TREATMENT_SUMMARY upscale olive oil and vinegar from a local store along with recipes for salad TR:TREATMENT_SUMMARY dressing, side dishes, and some general information about the health benefits of TR:TREATMENT_SUMMARY the Mediterranean diet. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Urine samples were thawed on ice, vortexed, and specific gravity (SpG) was SP:SAMPLEPREP_SUMMARY measured. Samples were diluted with LC-MS grade water to the lowest measured SpG SP:SAMPLEPREP_SUMMARY with ultrapure water. Aliquots of 20 μL of the diluted urine were prepared for SP:SAMPLEPREP_SUMMARY analysis with the LC-HRMS. A third 20 μL aliquot from each sample was combined SP:SAMPLEPREP_SUMMARY for use as a pooled quality control sample (‘LQC’). When aliquoting was SP:SAMPLEPREP_SUMMARY complete, the LQC sample was re-aliquoted into 20μL samples. All aliquots were SP:SAMPLEPREP_SUMMARY returned to -80°C until analysis. Extraction was performed immediately prior to SP:SAMPLEPREP_SUMMARY LC-HRMS analysis. All sample aliquots were thawed on ice, combined with 180uL of SP:SAMPLEPREP_SUMMARY acetonitrile containing internal standards. Samples were then centrifuged and SP:SAMPLEPREP_SUMMARY 80μL of supernatant transferred to an LC vial for analysis. Following the same SP:SAMPLEPREP_SUMMARY protocol matrix blank (replacing the urine with H2O) and multiple LQCs were SP:SAMPLEPREP_SUMMARY extracted. SP:PROCESSING_STORAGE_CONDITIONS On ice #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Sample extracts were analyzed using an ultra-high performance liquid CH:CHROMATOGRAPHY_SUMMARY chromatography (UHPLC) 1290 Infinity II system (including 0.3 µm inline filter, CH:CHROMATOGRAPHY_SUMMARY Agilent Technologies, Santa Clara, USA) with 1260 Infinity II isocratic pump CH:CHROMATOGRAPHY_SUMMARY (including 1:100 splitter) coupled to a 6550 iFunnel quadrupole-time time of CH:CHROMATOGRAPHY_SUMMARY flight (Q-TOF) mass spectrometer with a dual AJS electrospray ionization source CH:CHROMATOGRAPHY_SUMMARY (Agilent Technologies, Santa Clara, USA). Samples were maintained at 5C in the CH:CHROMATOGRAPHY_SUMMARY autosampler module. For nonpolar metabolites separation, 2 uL of sample CH:CHROMATOGRAPHY_SUMMARY sandwiched between 10 uL of water was injected onto a Zorbax Eclipse Plus C18, CH:CHROMATOGRAPHY_SUMMARY RRHD column (50 mm × 2.1 mm, 1.8 µm particle size, Agilent Technologies, Santa CH:CHROMATOGRAPHY_SUMMARY Clara, USA) coupled to a guard column (5 mm × 2 mm, 1.8 µm Agilent CH:CHROMATOGRAPHY_SUMMARY Technologies, Santa Clara, USA) maintained at 50C. Separation occurred using CH:CHROMATOGRAPHY_SUMMARY Mobile phase A consisted of water with 0.1% formic acid and Mobile phase B CH:CHROMATOGRAPHY_SUMMARY consisted of 2-propanol:ACN (90:10, v/v) with 0.1% formic acid at a flow rate of CH:CHROMATOGRAPHY_SUMMARY 0.4 ml/min as described in Table 2. Data was acquired with a mass range of CH:CHROMATOGRAPHY_SUMMARY 50-1200 m/z. Solvent gradients were as follows: 5% solvent B; linear increase to CH:CHROMATOGRAPHY_SUMMARY 98% solvent B at 13.5 min, hold for 1.5 min; decrease to 5% solvent B at 15.5 CH:CHROMATOGRAPHY_SUMMARY min, hold for 3.5 min. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity II CH:COLUMN_NAME Agilent Zorbax Eclipse Plus C18 (50 x 2.1mm, 1.8 um) CH:COLUMN_NAME size) CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 50C CH:SOLVENT_A Water with 0.1% formic acid CH:SOLVENT_B 2-propanol:ACN (90:10, v/v) with 0.1% formic acid CH:ANALYTICAL_TIME 19 min #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6550 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:CAPILLARY_TEMPERATURE 250C MS:CAPILLARY_VOLTAGE -3000 MS:MS_RESULTS_FILE ST001040_AN001703_Results.txt UNITS:Peak Intensity #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Intensity MS_METABOLITE_DATA_START Samples LQC_1 LQC_2 LQC_3 LQC_4 LQC_5 matrix_1 matrix_2 matrix_3 TCPP1 TCPP2 TCPP3 TCPP4 TCPP5 TCPP6 TCPP8 TCPP10 TCPP11 TCPP12 TCPP13 TCPP15 TCPP16 TCPP17 TCPP18 TCPP19 TCPP20 TCPP21 TCPP22 TCPP23 TCPP24 TCPP25 TCPP26 TCPP27 TCPP28 TCPP29 Factors Sample Type/Matrix:Pooled quality control sample Sample Type/Matrix:Pooled quality control sample Sample Type/Matrix:Pooled quality control sample Sample Type/Matrix:Pooled quality control sample Sample Type/Matrix:Pooled quality control sample Sample Type/Matrix:Water matrix blank Sample Type/Matrix:Water matrix blank Sample Type/Matrix:Water matrix blank Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Sample Type/Matrix:urine Oxoadipate 38960.29268 41256.44354 38420.45683 39733.23999 39067.21243 21701.19633 23056.4621 43314.94393 57247.55871 43210.23957 33307.21661 112482.7828 52129.53847 33504.93755 20868.49894 19348.37214 26899.66041 19952.04709 20584.26304 20806.5381 9714.677896 30860.15806 38124.5074 32789.42833 29499.42955 56659.8528 32218.63023 45691.81904 16663.42697 13603.74985 28895.04702 3-Methoxy-4-Hydroxymandelate 34635.63909 33123.23182 34627.93637 29656.99816 26690.4113 19719.92028 30615.57895 33375.23111 28402.7271 33173.97493 36460.89715 32431.28231 37732.51204 32880.63396 15506.9845 25131.9113 22179.10408 18624.46726 28336.03368 27035.29826 20730.77331 30225.72262 43104.02759 35910.73529 31440.54164 29273.59996 25382.00878 37303.11227 19329.56256 14870.81014 23332.98416 4-Quinolinecarboxylate 7558.436204 6306.714782 7428.689188 6750.483844 5441.858577 3134.51306 21776.55337 5858.299031 2546.085523 23391.95993 1914.448979 5635.789221 5906.190546 10623.68881 3386.111796 3081.328766 10037.10017 10017.03001 9006.106734 2132.238546 6961.726587 2428.728959 2-Methylmaleate 189576.9613 182617.1374 183688.202 166186.2581 148954.4612 167867.0288 33146.27279 500503.4139 58981.66968 326496.2552 447909.386 304491.8405 563722.8159 145329.1704 116118.1797 37371.57573 105142.3239 18623.51107 131726.3418 306223.9626 23956.17584 189298.9371 314658.6689 307842.6139 161627.7944 52885.81029 104604.3514 301790.7714 109889.1175 170596.7879 82869.08499 2-Hydroxybutyrate 155831.2964 134062.0781 159585.9416 148444.4341 165594.363 233902.3249 92750.70885 271898.5271 58370.36882 152395.4647 297262.8099 133258.8581 135697.5277 376141.6346 52758.18169 64117.76123 106007.386 56723.50816 153406.3074 217222.9318 48242.1408 161099.6332 252577.5999 182942.3147 135577.0222 56519.16453 82405.52436 238541.1921 92129.52275 124116.8684 40954.14433 Itaconate 220093.3419 272911.6219 257000.7628 176986.5764 151400.2294 178716.0226 46951.28866 692747.3963 66353.59782 289118.881 575067.3867 275562.8227 903856.0329 217884.2717 58088.88185 69260.87225 106204.9577 26703.68345 129777.2606 331522.7313 21589.36542 208538.47 285422.4909 247064.7228 200308.4491 64027.00786 100884.7902 356962.3924 127486.3536 171566.1178 85818.52874 Ethylmalonate 19501.64016 21569.32614 24802.33721 16473.24029 19767.98764 13010.73627 6496.651616 29766.49315 9809.108854 9085.317558 29682.13297 22554.92626 19924.67695 11957.77483 12486.55338 14064.63116 12126.11774 18590.75497 12132.69103 15238.86506 32308.77937 19970.24792 8686.379502 12298.44537 12904.19582 8054.860254 9719.775644 7912.163924 Indoleacetaldehyde 1033.077047 1750.141607 1341.058542 923.9197498 1276.680121 1307.204618 3542.312854 1281.8073 1582.916443 1593.210699 1147.739093 5110.915197 Adipate 31007.21221 31227.23635 26350.96445 28005.95033 21403.99764 10844.18324 38334.58141 3831.965117 42688.75898 40725.45046 15974.53286 20172.98597 19035.8374 7397.13961 12867.31603 15700.29001 5459.10017 18147.55099 15639.51335 8390.177217 11978.96299 32632.27219 18048.96086 6427.809786 6384.28936 12282.46665 34555.92062 14103.4297 13036.80065 7980.789321 3-Methyglutarate 18700.57197 20980.30292 17711.14543 17792.17456 16905.67071 3786.148302 4204.708733 17824.47798 3440.936853 21116.90084 35332.5283 14938.01195 14133.08496 11775.70953 5150.946339 6893.155128 6213.441612 3076.177024 12229.65024 11712.07347 7670.507783 12600.04982 17591.26426 15471.92178 7059.471586 4027.34075 9041.246463 28504.78708 6421.892586 10207.30018 7531.462972 2-Hydroxy-4-(Methylthio)Butanoate 7718.259737 4664.174944 6645.09135 6614.723189 4461.313934 4459.714869 6297.032576 5473.880361 4893.639701 6422.32583 6999.706251 7147.722025 7053.636181 8360.614832 3112.62494 4035.613585 6947.599915 5750.077477 6456.52394 7187.7958 4825.968873 6924.372476 5064.404866 9560.770496 6526.213273 4571.987148 4518.187164 8442.93955 7355.211533 4155.477039 5893.570361 N-Formyl-L-Methionine 1949.199104 1879.30395 1748.81968 1704.330182 1328.493745 1601.743453 1400.601319 2564.011458 694.9000801 1895.769159 1576.04616 1431.805793 1785.673897 2507.285355 871.0547799 1160.335129 1104.674195 924.0730744 390.1670657 1379.784716 1079.009646 1471.112813 1758.558871 1888.643961 1041.387143 777.7531806 1114.727358 2583.661552 856.2285679 189.2474377 804.6541907 2-Methylglutarate 60405.75028 55730.19219 48203.06035 52076.68923 42986.61729 11285.74325 8015.992226 68312.16559 37319.16598 35565.58664 57109.79154 23634.94123 90359.10834 20416.76025 25995.71132 62047.02355 15266.61024 12638.48905 35190.60634 34419.57485 6519.581012 27445.48178 31252.64789 20223.42889 47064.98933 15656.47905 11754.87204 23253.9729 15015.47338 11099.82284 9356.923152 Indoxyl Sulfate 3286075.886 3045857.517 2785775.615 2650969.851 2642039.222 1214516.602 6407541.735 2783003.562 3331213.649 2358673.218 6587953.777 3623312.853 4233796.984 1795223.922 1167815.267 1425621.234 909690.7343 3171742.598 1461198.548 486738.4031 3262965.855 3974122.335 1283560.21 2719284.136 7013433.912 772828.2919 2181346.322 5284422.657 4036101.802 1849933.118 1702066.834 Hydroxyphenyllactate 129534.0217 126441.2849 112915.8236 111440.4602 103300.9013 22589.22936 74780.65735 119108.8958 236287.9095 49478.59573 58396.14349 142655.0762 69565.61965 170564.0926 44505.01176 79557.47448 78654.08196 165489.9267 57433.55155 158192.4972 38287.18747 119293.5079 13404.61053 33456.56505 228250.4711 29514.49434 29926.92769 515234.8563 21066.137 33924.48315 39739.58512 Phenylacetate 127841.6549 123125.1649 107996.2676 110849.2031 104350.8782 23093.7908 73705.6624 123373.7746 235164.0015 49914.17335 60150.14583 127377.7613 66799.67888 163445.6486 44718.69065 78950.06033 79426.18213 165171.5124 60031.27687 157477.7626 36883.96745 114860.1435 12017.66267 33406.65355 236739.4644 27993.98871 29037.66183 512336.9561 19383.4855 32434.67713 39308.4096 3-Methyl-2-Oxindole 8783.301325 7666.165745 7080.761134 6991.324574 6800.898063 2367.985365 3394.812599 5905.484429 4796.128258 4863.17849 10462.65169 10374.38599 4026.805219 3915.680396 2254.057144 26745.8345 10860.42564 2289.351619 4089.282669 4483.017058 2613.896149 5164.772082 4510.558371 4616.662834 6023.795752 8203.250523 3494.370327 6458.622635 20765.32221 3291.969933 6924.754492 Benzylamine 214307.4311 226346.402 184328.5534 182624.2351 168972.2034 248923.5087 85948.6642 244354.349 155494.2161 702790.8254 121554.5164 29165.42628 287832.3184 239820.745 130143.6238 59826.03022 36907.26687 282146.5704 49539.77208 42470.60779 87639.28285 217731.0355 113628.0864 108052.2837 474387.4505 59529.71587 50215.68853 168877.6169 68875.63737 63716.0903 166573.0212 Hippurate 5464381.125 5467385.227 4692194.106 4506729.995 4349725.735 6439764.806 2199890.635 6378678.468 4304091.971 19433210.31 2987496.566 757476.5569 6977364.743 5871356.443 2888352.967 1488594.026 1036192.151 7342142.538 1155693.715 1100107.447 2244393.557 5593354.653 2675084.652 2748415.101 12713320.95 1515945.908 1362292.479 4270322.547 1754983.56 1531638.019 4101565.529 Sorbate 11497.98432 10590.53237 4175.587041 5668.90362 5586.641535 7466.421566 3202.930987 4624.047543 9521.001744 15510.4129 11225.18778 8292.665712 11509.43053 6871.745149 2345.060529 3907.114115 3968.391004 6153.293193 2908.725547 6366.979819 8029.884242 3410.322246 9030.334579 3672.395029 6182.019757 5032.393909 3-Methyl-2-Oxovalerate 22559.98254 24114.16291 19658.13569 21941.881 21960.36785 64751.50653 10756.98764 71960.60726 3776.593412 25295.92768 11956.9207 8798.21943 18164.81823 129130.1985 15885.23791 23483.318 8767.284958 6090.132123 11756.81104 9648.525643 7613.10041 20848.82116 9223.803712 19026.35895 5689.84893 16240.1967 16823.39411 25498.75366 10255.28095 4801.508949 P-Hydroxyphenylacetate 10723.28685 11190.5374 8679.34772 9845.767008 8223.130559 7279.510888 14313.17275 6966.774215 6971.995887 4950.684882 8819.524224 27419.79681 20670.85235 9126.073574 4063.753689 8469.876692 8325.348857 6526.313626 6628.253 5651.216331 5435.523313 7370.378233 16176.45614 10364.37246 6579.605543 6664.52068 9891.381895 12991.49101 10551.59207 6174.781412 8239.575074 2-Hydroxyphenylacetate 10889.51197 11190.5374 8679.34772 9823.185197 8223.130559 7301.23509 14313.17275 6971.222644 6975.068933 6386.357621 10457.43196 27419.79681 20670.85235 9112.048739 4068.590496 8469.876692 8459.815906 6532.894049 6708.710303 8333.742211 5451.386421 7370.378233 16179.87911 10368.03879 6664.52068 9888.142802 12998.6988 10551.59207 6174.781412 8239.575074 Guaiacol 11899.29722 13095.38606 10907.60016 10472.10084 8396.548701 6786.466851 11548.67202 6713.596208 8419.994307 6288.328531 11498.80734 24802.39549 16617.08353 7812.176724 5491.933403 8092.738459 7061.588124 6900.40163 7746.641393 8786.153633 5937.480619 7318.178625 12395.58905 11396.19542 5206.225858 7305.165257 7668.396653 10198.00714 8914.769054 6469.789567 8264.447567 4-Hydroxybenzoate 12083.11223 15038.22542 11105.12246 13474.94559 11800.96121 7089.088202 7574.62294 7464.342933 30006.57836 7552.360446 7435.185543 20555.94297 8012.362104 8994.465674 8043.610363 11969.67142 10804.5016 6411.624539 8031.487315 5999.043135 3675.016749 11569.6283 7336.028514 12320.10331 9198.469005 14567.07981 6623.041935 17340.67532 7314.779003 14890.20411 6553.648081 Thiopurine S-Methylether 4906.668292 2811.719223 Homovanillate 6399.960352 6124.116863 6264.499599 4529.001123 4753.610948 2913.939225 4324.540429 3493.617756 4045.103847 4784.967556 7833.660876 6907.127688 5690.11224 4288.276455 2953.132147 4573.738178 3572.833427 3845.331548 6927.293854 5681.505088 2950.967408 8725.082586 5677.474989 6028.596755 5995.062975 5290.181207 4079.732253 5636.003191 4660.148564 3658.902034 5078.811199 Phenylpyruvate 6-Carboxyhexanoate 52005.16344 50177.60476 46677.41342 44112.96478 37535.59777 16436.9292 10836.85779 29470.11747 11412.54531 27348.75576 281072.21 48731.59103 47192.70559 14179.11105 9674.834358 9990.338171 19824.81678 8364.220224 17797.70693 24476.85798 7781.431944 19888.12641 77256.05038 40160.57888 32364.29086 10622.15225 20807.402 38105.14051 16821.33103 12932.00152 15170.64458 2,3-Dihydroxybenzoate 16536.25975 17495.59376 16302.97417 15884.5076 14278.95728 7263.069056 12248.24416 27232.00894 11811.32777 21446.99763 27703.12623 24513.06488 21060.98533 24104.96425 13403.5589 7556.95083 10526.89821 9470.77691 26135.79686 14155.17436 10309.9007 14190.8101 24138.43475 22992.54818 16176.6012 6943.44679 19541.08799 10824.62581 9387.611152 13011.83607 16990.74472 Biotin Caffeate Riboflavin 13802.08498 11924.09972 12699.80287 12454.24503 11750.4079 4272.777235 25879.8997 14965.25083 11593.98339 6547.85953 3977.311217 4223.634112 3094.699832 21449.21101 17370.71748 2154.85582 7056.577047 4086.408916 7588.922183 35763.94426 3390.269201 5444.168908 2767.497739 5200.400852 1963.272341 4406.956244 31731.8722 2403.787389 1577.910957 16584.01078 45820.82147 3-Hydroxybenzoate 6736.875769 7857.0413 8129.335705 8136.10574 6681.268751 3921.54209 3643.936221 3479.904505 3032.472312 3935.081679 3738.908498 5336.941933 14670.2484 3147.910946 2811.142241 2399.337478 3071.298562 2352.845612 3128.053478 3174.257895 2233.171151 5712.832262 2588.740496 2696.780315 4271.579337 4326.805403 30404.58714 3515.25112 1496.672112 3013.228062 4975.384021 4-Coumarate Acetyl-L-Leucine 5362.629019 5419.105534 4783.489214 4327.584708 4728.839411 6493.121561 3806.161703 5940.700633 1090.838973 6037.040007 1476.622707 975.1977783 6984.123587 13604.70555 2292.029839 4740.427057 1909.416039 1200.049799 1900.654364 7843.323662 2300.44071 4863.280782 2345.463961 3098.582909 5449.396478 2695.53908 6926.50887 4397.188327 1088.965163 3257.064514 892.5551121 N-Acetylphenylalanine / Indole-3-Ethanol 3895.818212 3462.183307 3196.91528 3383.094799 3450.170215 4000.557694 3698.760482 5284.060215 1731.168899 2168.867275 2447.460842 3001.25386 6551.009209 5054.969078 1113.4735 2715.38167 4127.584787 2032.909375 2019.616863 3617.133164 1348.261553 4791.496774 1739.550322 3646.137757 2111.111319 3176.311361 2376.264972 3080.084314 1874.421081 2442.616271 3550.930673 Anthranilate / 4-Aminobenzoate 3114.670237 2541.652695 1429.508862 2017.402941 1965.639243 1931.252086 3904.469288 2244.471765 2686.176166 2143.241915 1924.116335 1695.432138 2333.04202 2196.237462 1830.788526 1806.995794 1969.403641 2832.835519 1854.480802 1316.77526 2060.374778 4562.854654 837.776677 1266.165335 1410.782253 1806.591379 2150.830427 2915.559995 2107.900062 1879.555335 2872.98755 Ferulate 3665.935933 14608.15034 3516.556136 5052.78813 3331.400808 3575.838644 MMP (Mono-methyl phthalate) 2',4'-Dihydroxyacetophenone Suberate 80398.61306 78985.82408 68158.71145 67841.74482 62670.02813 22748.24533 12044.02604 54459.61375 10739.96079 26281.56097 692926.0398 49472.27063 88518.08577 34373.44261 12098.21964 15367.40527 26906.90642 12553.88264 35787.5122 36426.4519 9186.092466 38620.8586 74378.05745 32367.67553 70594.18559 12633.82034 29840.48426 65258.94558 22705.67072 14950.63018 20351.99958 3-(2-Hydroxyphenyl)Propanoate 14144.80864 15119.98578 15261.84937 12036.13451 11234.4047 8202.516363 4162.954618 12867.45337 5546.170705 6338.025398 28398.91528 8382.921913 14577.59282 8741.871006 8430.0149 8744.661078 3081.523887 7265.990021 10829.70458 11849.89923 4551.181162 12772.92792 24812.35511 13418.11274 7448.364901 3011.42067 10469.05412 13697.98028 7035.67886 6788.482678 5332.674171 m-Coumaric acid 7477.238373 7806.210053 6188.828574 6006.73987 6456.033692 15479.56355 9132.024429 19210.47639 8173.146137 3944.444199 9545.49778 5678.847897 6814.438904 3371.51534 4374.074734 12936.69586 17283.06997 Indole-3-Carboxylic Acid Indole-3-Acetate 3493.17526 3816.299421 3075.880403 3017.607875 7962.495438 4519.591178 3448.209978 3902.832823 7079.340386 4510.030971 3374.079189 2407.323013 3040.180241 2853.067117 3422.444391 3262.759297 2754.165506 3617.491088 5575.640022 Melatonin 1615.494643 2345.254946 1600.562326 1827.530276 1672.674444 1716.829055 12259.40791 5872.863948 3710.380858 365.8803697 1438.832905 3934.46118 3096.867594 1732.486385 3922.186648 2632.810512 480.4798048 1279.156303 1419.673104 822.4852457 Bisphenol S 4773.592312 4512.561342 3910.999032 4236.422755 3551.939076 4894.057499 809.2010616 4722.269954 100681.1489 1508.695623 4420.79559 142.7148058 1223.368695 1464.232865 311.2244869 1851.310225 Rosmarinate 1701.890557 1285.692593 1438.39086 999.0501494 684.2516841 1025.316401 1113.590069 625.1708814 449.7092515 843.8873503 1984.075089 2128.990557 1114.184008 1001.69642 521.6080094 1047.973222 1354.668376 1284.983862 1358.285622 1012.08512 823.5239132 827.1658573 1148.990655 1579.826755 1070.035422 977.4201358 981.4169501 858.7619882 1122.568771 472.1827821 1232.432167 2OH-MBP (Mono(2-hydroxy-isobutyl)phthalate) / 3OH-MBP (Mono-(3-hydroxy-n-butyl) phthalate) 2598.996451 2586.130171 3871.518593 3348.501481 1636.020311 3451.090953 2517.317216 9839.996416 3110.693885 2341.442875 2826.134765 2601.395998 1933.860965 1741.129825 1351.361981 2525.341308 Methyl Paraben Lumichrome Trans-Resveratrol Salicylate / Hydroquinone 11189.03565 13093.97927 10532.17852 9341.107027 9208.76268 9793.363144 5693.473829 4225.349948 7746.008065 7921.474698 7252.283251 4698.082578 19962.33459 11213.58243 5016.187066 5868.128081 6427.41988 12295.71134 4349.642578 5365.275442 4675.161602 6712.078108 3316.326729 3190.256786 4177.589676 10287.3575 113964.1469 6548.759576 5271.537386 5124.580001 7770.841186 MEP (Mono-ethyl phthalate) 3369.651189 2839.702879 2803.407215 2951.946294 2877.829121 805.029684 1364.23413 1519.113141 715.2832153 898.4383324 938.4150551 1574.382439 14042.25181 3488.976234 588.0928139 1233.542654 1886.100281 1426.427014 4479.801196 1728.800423 1223.573427 1754.011456 1537.102189 1245.879284 1576.432105 3741.983636 770.8868463 1390.617698 789.6183831 1411.91957 6841.613915 Azelate 217785.2579 221250.3969 193733.0389 172932.0398 173457.2528 146505.7237 61988.69839 169280.0975 65056.95979 115841.9431 1119659.043 118852.3188 343867.7662 156834.6348 49754.9746 39483.93907 91966.50406 45901.22666 69687.76358 134092.727 37957.28884 113485.7572 330244.675 68861.93922 240993.2168 86767.16501 89975.8528 144223.222 73849.67854 67824.33833 103960.7358 Caprylate 8527.128924 8555.582146 11170.74406 9271.770086 9185.511292 15907.92338 6792.143814 9751.429984 8890.725609 9701.120222 23278.9925 7355.303602 13812.67041 5353.612526 3086.740972 3075.165473 6939.092508 3383.56652 5160.642273 10845.92218 3681.221653 5695.995449 10274.84887 5579.092194 9208.957882 10941.14987 5526.426443 8612.57259 5376.291699 5995.791813 6792.937112 Estriol 153782.5619 161786.5431 145231.0217 128293.5386 129019.2541 135096.6573 92469.20924 82848.68767 79041.05501 72253.57304 262586.9701 60961.21468 242607.4496 90805.75407 91839.32277 137255.4535 133577.0191 140514.7767 136971.9207 110905.9047 61453.5426 161152.0486 227599.8066 97486.4357 289908.59 127604.9934 101232.6186 126273.7477 53230.96845 101858.278 68381.36415 Cortisone 10558.03351 10120.48235 7054.142809 7957.558392 8532.614112 6640.571536 4343.029612 14964.3288 8776.550001 6758.418722 6703.871098 4077.285749 7388.416334 7475.330213 10482.96258 6826.51958 4565.525229 3151.581203 9300.386862 6223.877024 5816.36183 1472.576889 2777.045152 9860.297931 6220.221787 8007.40009 2644.37395 3807.991761 7801.107753 16141.30675 Cis-Resveratrol Cortisol 3116.8619 2742.011494 3563.008254 2830.846529 3069.799302 1823.899718 2981.85453 2203.707933 2656.007299 5836.189224 7311.53139 1800.8631 8128.231889 2528.099398 3452.948223 3677.699958 3612.727747 10-Hydroxydecanoate MECPP (Mono-2-ethyl-5-carboxypentyl phthalate) 1676.907 1503.603251 873.0449796 1215.738278 1080.970376 1698.714799 3041.131439 MEHHP (Mono-2-ethyl-5-hydroxyhexyl phthalate) 923.6407086 3493.355379 1575.404989 Dihydroxyacetone Phosphate 14178.00196 12419.14654 8710.899285 4344.909467 6949.889218 13837.15116 12557.04217 12285.93178 12892.74669 11739.25199 12248.29858 10615.03986 10034.80073 10085.15392 13236.25223 8799.612863 8914.552219 8127.781492 6990.202985 7219.346901 5729.025089 7123.567871 7490.086165 7095.081089 6744.070465 9244.221391 6887.815609 5821.904646 6014.794651 6241.566258 5366.398848 Pregnenolone Sulfate 1953.623423 1871.948097 1580.297565 1539.611605 1444.796061 4651.858572 713.2797717 OH-MiNP (7-OH-(Mono-methyl-octyl) phthalate / Mono-(4-methyl-7-hydroxyloctyl) phthalate) MBzP 9873.904384 9282.887978 8887.699713 7725.59436 9083.101923 6642.050468 9165.344753 11380.42913 9821.574303 12258.00894 1424.664561 9875.687696 9084.43778 9517.253667 6836.538631 9661.459889 7311.226366 2378.482329 3932.238897 6667.344137 16580.66967 3475.418452 6904.627104 7457.324341 3104.227848 8073.606798 6087.886455 Dodecanedioic Acid 13823.84612 13263.54286 10427.72318 12010.57947 11348.68956 9509.164317 78999.6808 9293.843183 10181.73944 12771.28053 7797.814698 5913.555546 7791.759377 17728.86804 8067.144427 9647.622198 7804.602597 11085.89217 9103.163959 7631.598246 7916.162134 9335.175287 7192.876474 9450.023877 10556.00346 11568.95924 20356.51257 11129.30682 12279.69664 7881.843814 15202.99935 Glycocholate 12809.6121 13888.52437 12701.21362 11889.35464 13557.59024 4594.138695 14946.71882 12078.0962 1969.456788 39410.52724 11252.19262 2707.041955 65651.48067 14395.02647 5143.684109 9013.923492 1774.475137 6283.457122 2203.34264 4672.854735 5777.015444 16951.93987 354.5033815 6918.99373 10968.26202 4548.619892 14022.93431 9209.363986 19939.05948 1925.865115 2439.501125 cx-MiDP (MCNP) (Mono(2,7-dimethyl-7-carboxyheptyl) phthalate / Monocarboxyisodecyl phthalate ) 1922.393847 1500.875006 1324.113504 1177.491083 1192.864339 1106.276684 1044.507277 5850.716687 2342.154579 3135.723457 3551.055828 Butyl Paraben 63374.48211 35914.28711 35573.95982 41575.98518 29081.48699 15362.36299 24235.70862 27877.48183 22398.80083 19497.71248 35279.92387 26406.02896 22311.46801 26780.74878 14861.30092 26061.02129 19355.85259 24372.33196 24152.66343 12160.41584 23379.77253 15669.90671 12437.91789 22632.46405 23606.41689 12172.54634 22350.91286 44747.57724 20512.91521 24106.65392 20174.22645 Taurodeoxycholic Acid 11123.43068 14799.42958 10474.31826 12648.3569 11876.95364 6173.975768 18465.26541 14925.42949 6302.601074 4540.549475 17991.50889 9853.280588 23538.68636 14635.44261 3154.879858 14942.89241 9097.756303 9876.850609 11029.86624 10179.36098 8581.510716 21545.48832 7300.902042 23818.83432 17204.20334 9382.438728 9125.946943 11046.76006 5671.753083 6200.171864 11792.05663 Glycochenodeoxycholate Cholate 194961.8791 184978.554 173921.6745 170620.7395 168969.4266 185489.2555 160864.539 167133.8939 148433.077 166271.8749 172092.6751 169693.8715 171225.9349 187628.0318 136997.1958 155940.3023 157318.913 134381.352 169132.1287 157194.7093 144029.9868 149760.2906 151710.0237 156381.9621 152400.9724 162647.1611 170234.2158 159230.3431 157192.1388 150130.7658 131473.545 Ursodeoxycholic Acid Hyodeoxycholic Acid Normetanephrine 3888.753093 6044.033557 4635.46627 4425.445525 4120.205808 4765.785548 4927.276639 4285.247886 4881.264659 4639.83277 4344.466266 4141.385119 4824.233499 4091.478568 4256.23316 4285.457324 3046.892622 4377.186106 4538.978101 3891.849899 4542.32724 4631.036171 4119.35633 4067.501184 4048.562917 3403.58462 4193.049378 4230.168808 3908.382485 3552.946339 3827.966126 Salsolinol 266677.0327 264660.2724 245693.9878 225882.5806 220407.3099 266995.1857 266176.1931 224259.3827 274632.3261 240389.7738 239253.3921 266611.8806 259311.5857 255004.0838 253055.9171 260787.1793 238327.3775 247011.8838 254851.2312 261021.9501 231919.4567 257419.545 232161.867 233600.5106 225561.2582 244793.8848 253624.7866 224403.7214 261332.0589 229313.6752 212697.1446 3-Methoxytyramine 282727.7039 286796.6503 262226.6832 241310.4124 245659.0117 277582.1532 278899.2015 246060.7252 271861.9606 266383.6497 266332.4556 259336.7215 287099.0421 263864.4707 264132.8089 248839.4247 255483.7199 272368.6944 276859.7759 255476.563 246465.9798 253888.6717 236119.1783 271218.3675 252396.3228 257667.8366 275173.2399 244267.0384 271226.1293 241072.6144 236481.013 Deoxycholate Glycolithocholic Acid 802.1491294 826.0908538 886.6491136 1074.906607 1077.107881 443.1717936 300.0250533 970.8792878 822.4839839 591.4375536 663.7578928 1080.440702 874.7043781 499.1690565 MEHP 2684.623204 1670.475879 1907.846698 1867.20789 1287.167789 1978.854186 2216.070021 2008.591603 1783.897413 1846.994714 2252.951951 1661.477689 1025.191787 1670.804025 1573.829164 1689.268445 2032.114372 1810.239582 1492.424445 711.3374813 1400.050652 1742.337327 1532.684625 2372.273629 1618.397137 1865.702166 1460.397255 1119.019172 Linoleate 1301.515605 944.5032802 816.2197183 1483.053772 920.9779521 1073.765737 5663.692863 1160.300524 Palmitate 76009.79674 61085.35385 54395.07575 56829.5489 56011.60816 89885.09894 69491.01553 71209.90585 79338.56753 72168.61685 63937.61122 61504.82855 69510.41497 72201.16256 69791.02218 72233.27849 66463.38009 66465.98271 68497.34387 58817.59372 62263.06417 63895.86724 74004.61769 59959.27298 71520.0545 64539.57636 76801.78875 63578.73829 68707.53858 56589.37584 67238.60373 Elaidate / Oleate /Petroselinate 9744.478555 12630.97971 6447.480671 9636.388003 5730.130687 13846.35605 15587.28094 15083.19529 14539.81698 14326.50127 9019.209538 6569.421701 11412.35715 12424.84309 10934.63618 17245.28594 10910.91667 11494.70035 14714.88514 8808.653473 11792.0274 9844.999535 8921.705587 9697.609101 11853.56979 8892.432859 6721.754031 10591.39098 8538.178155 11319.37458 13231.73986 Stearic Acid 83103.51672 88989.8486 81307.53918 83408.53333 76976.85345 136245.9993 101221.452 86546.62304 97807.54513 87029.40482 98412.15883 86315.53135 81061.68897 92265.26167 94861.78168 91897.86673 85681.44439 78736.2097 84083.55258 73317.19857 74399.68553 81726.94276 89518.35959 74206.7353 86178.32221 95133.61783 107762.9595 81498.18882 81906.92611 79190.44409 89393.81653 Arachidate 2817.078267 2763.290076 2114.639585 2235.439934 1624.479118 3615.039156 3690.197876 2861.177926 2331.935715 2913.235697 1977.274229 2602.066136 2114.808792 2774.667762 3080.783799 2391.369755 1965.168187 1957.435208 2677.837599 2474.161459 2469.958037 2126.903804 1656.577073 2497.613056 2820.829213 2435.068551 2199.935625 1678.525854 2326.37006 1584.378896 2870.468254 Erucate 680.4341729 2255.87441 1915.277272 3153.669751 1546.733788 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RT (min) mz RT (sec) Adduct Formula Mass Oxoadipate 0.41 159.0295 24.6 m-H C6H8O5 160.0367 3-Methoxy-4-Hydroxymandelate 0.63 197.0457 37.8 m-H C9H10O5 198.0539 4-Quinolinecarboxylate 0.63 218.0477 37.8 (m+HCOO)- C10H7NO2 173.0508 2-Methylmaleate 0.63 129.019 37.8 m-H C5H6O4 130.0271 2-Hydroxybutyrate 0.63 103.0399 37.8 m-H C4H8O3 104.0479 Itaconate 0.63 129.019 37.8 m-H C5H6O4 130.027 Ethylmalonate 0.7 131.0348 42 m-H C5H8O4 132.0423 Indoleacetaldehyde 0.77 186.0552 46.2 (m+HCOO)+[-H2O] C10H9NO 159.0685 Adipate 0.8 145.0504 48 m-H C6H10O4 146.058 3-Methyglutarate 0.8 145.0502 48 m-H C6H10O4 146.058 2-Hydroxy-4-(Methylthio)Butanoate 0.8 149.0259 48 m-H C5H10O3S 150.0337 N-Formyl-L-Methionine 0.81 176.0373 48.6 m-H C6H11NO3S 177.0451 2-Methylglutarate 0.88 145.0503 52.8 m-H C6H10O4 146.0581 Indoxyl Sulfate 0.9 212.0025 54 m-H C8H7NO4S 213.0103 Hydroxyphenyllactate 0.91 181.0505 54.6 m-H C9H10O4 182.0583 Phenylacetate 0.91 181.0505 54.6 (m+HCOO)- C8H8O2 136.0528 3-Methyl-2-Oxindole 0.96 146.0607 57.6 m-H C9H9NO 147.0685 Benzylamine 1.22 134.061 73.2 (m+HCOO)+[-H2O] C7H9N 107.0739 Hippurate 1.22 178.0508 73.2 m-H C9H9NO3 179.0586 Sorbate 1.23 93.0341 73.8 (m-H)+[-H2O] C6H8O2 112.0525 3-Methyl-2-Oxovalerate 1.24 129.0551 74.4 m-H C6H10O3 130.0629 P-Hydroxyphenylacetate 1.25 151.0396 75 m-H C8H8O3 152.0474 2-Hydroxyphenylacetate 1.25 151.0396 75 m-H C8H8O3 152.0474 Guaiacol 1.25 151.0396 75 (m+HCOO)+[-H2O] C7H8O2 124.0525 4-Hydroxybenzoate 1.26 137.0241 75.6 m-H C7H6O3 138.0319 Thiopurine S-Methylether 1.42 165.0191 85.2 m-H C6H6N4S 166.0269 Homovanillate 1.49 181.0504 89.4 m-H C9H10O4 182.0582 Phenylpyruvate 1.52 163.0401 91.2 m-H C9H8O3 164.0479 6-Carboxyhexanoate 1.54 159.0657 92.4 m-H C7H12O4 160.0735 2,3-Dihydroxybenzoate 1.54 153.0193 92.4 m-H C7H6O4 154.0271 Biotin 1.56 225.0727 93.6 (m-H)+[-H2O] C10H16N2O3S 244.0911 Caffeate 1.56 179.0344 93.6 m-H C9H8O4 180.0422 Riboflavin 1.8 375.1314 108 m-H C17H20N4O6 376.1392 3-Hydroxybenzoate 1.82 137.024 109.2 m-H C7H6O3 138.0318 4-Coumarate 2.74 163.0391 164.4 m-H C9H8O3 164.0469 Acetyl-L-Leucine 2.75 172.0976 165 m-H C8H15NO3 173.1054 N-Acetylphenylalanine / Indole-3-Ethanol 3.01 206.0816 180.6 m-H / (m+HCOO)- C11H13NO3 207.0894 Anthranilate / 4-Aminobenzoate 3.11 164.0348 186.6 (m+HCOO)+[-H2O] C7H7NO2 137.0477 Ferulate 3.18 193.0494 190.8 m-H C10H10O4 194.0572 MMP (Mono-methyl phthalate) 3.2 179.0356 192 m-H C9H8O4 180.0434 2',4'-Dihydroxyacetophenone 3.3 151.0397 198 m-H C8H8O3 152.0475 Suberate 3.33 173.0815 199.8 m-H C8H14O4 174.0893 3-(2-Hydroxyphenyl)Propanoate 3.48 211.0611 208.8 (m+HCOO)- C9H10O3 166.0634 m-Coumaric acid 3.53 163.0396 211.8 m-H C9H8O3 164.0474 Indole-3-Carboxylic Acid 3.58 160.0399 214.8 m-H C9H7NO2 161.0477 Indole-3-Acetate 3.64 174.0558 218.4 m-H C10H9NO2 175.0636 Melatonin 3.66 259.1099 219.6 (m+HCOO)+[-H2O] C13H16N2O2 232.1228 Bisphenol S 3.66 295.0304 219.6 (m+HCOO)- C12H10O4S 250.0327 Rosmarinate 3.67 387.0752 220.2 (m+HCOO)+[-H2O] C18H16O8 360.0881 2OH-MBP (Mono(2-hydroxy-isobutyl)phthalate) / 3OH-MBP (Mono-(3-hydroxy-n-butyl) phthalate) 3.69 219.0663 221.4 (m-H)+[-H2O] C12H14O5 238.0847 Methyl Paraben 3.76 151.0394 225.6 m-H C8H8O3 152.0472 Lumichrome 3.79 241.0739 227.4 m-H C12H10N4O2 242.0817 Trans-Resveratrol 3.91 227.0745 234.6 m-H C14H12O3 228.0823 Salicylate / Hydroquinone 3.94 137.0239 236.4 m-H / (m+HCOO)+[-H2O] C7H6O3 138.0317 MEP (Mono-ethyl phthalate) 4.02 193.0497 241.2 m-H C10H10O4 194.0575 Azelate 4.16 187.0972 249.6 m-H C9H16O4 188.105 Caprylate 4.16 189.1117 249.6 (m+HCOO)- C8H16O2 144.114 Estriol 4.2 269.1503 252 (m-H)+[-H2O] C18H24O3 288.1687 Cortisone 4.37 405.1825 262.2 (m+HCOO)- C21H28O5 360.1848 Cis-Resveratrol 4.39 273.0809 263.4 (m+HCOO)- C14H12O3 228.0832 Cortisol 4.48 407.1981 268.8 (m+HCOO)- C21H30O5 362.2004 10-Hydroxydecanoate 4.81 169.1225 288.6 (m-H)+[-H2O] C10H20O3 188.1409 MECPP (Mono-2-ethyl-5-carboxypentyl phthalate) 5.05 353.1316 303 (m+HCOO)- C16H20O6 308.1339 MEHHP (Mono-2-ethyl-5-hydroxyhexyl phthalate) 5.12 293.1472 307.2 m-H C16H22O5 294.155 Dihydroxyacetone Phosphate 5.36 168.9909 321.6 m-H C3H7O6P 169.9987 Pregnenolone Sulfate 5.45 377.1846 327 (m-H)+[-H2O] C21H32O5S 396.203 OH-MiNP (7-OH-(Mono-methyl-octyl) phthalate / Mono-(4-methyl-7-hydroxyloctyl) phthalate) 5.56 353.1603 333.6 (m+HCOO)- C17H24O5 308.1626 MBzP 5.57 283.0671 334.2 (m+HCOO)+[-H2O] C15H12O4 256.08 Dodecanedioic Acid 5.57 229.1444 334.2 m-H C12H22O4 230.1522 Glycocholate 5.65 446.2737 339 (m-H)+[-H2O] C26H43NO6 465.2921 cx-MiDP (MCNP) (Mono(2,7-dimethyl-7-carboxyheptyl) phthalate / Monocarboxyisodecyl phthalate ) 5.69 381.155 341.4 (m+HCOO)- C18H24O6 336.1573 Butyl Paraben 5.73 239.0874 343.8 (m+HCOO)- C11H14O3 194.0897 Taurodeoxycholic Acid 5.86 498.3043 351.6 m-H C26H45NO6S 499.3121 Glycochenodeoxycholate 6.13 448.3053 367.8 m-H C26H43NO5 449.3131 Cholate 6.14 407.2793 368.4 m-H C24H40O5 408.2871 Ursodeoxycholic Acid 6.14 437.2898 368.4 (m+HCOO)- C24H40O4 392.2921 Hyodeoxycholic Acid 6.14 437.2898 368.4 (m+HCOO)- C24H40O4 392.2921 Normetanephrine 6.31 210.077 378.6 (m+HCOO)+[-H2O] C9H13NO3 183.0899 Salsolinol 6.4 224.093 384 (m+HCOO)- C10H13NO2 179.0953 3-Methoxytyramine 6.57 194.0823 394.2 (m+HCOO)+[-H2O] C9H13NO2 167.0952 Deoxycholate 7.08 391.2845 424.8 m-H C24H40O4 392.2923 Glycolithocholic Acid 7.13 432.3077 427.8 m-H C26H43NO4 433.3155 MEHP 7.15 277.1446 429 m-H C16H22O4 278.1524 Linoleate 9.51 279.2323 570.6 m-H C18H32O2 280.2401 Palmitate 9.77 255.2329 586.2 m-H C16H32O2 256.2407 Elaidate / Oleate /Petroselinate 9.95 281.2481 597 m-H C18H34O2 282.2559 Stearic Acid 10.47 283.264 628.2 m-H C18H36O2 284.2718 Arachidate 11.08 311.295 664.8 m-H C20H40O2 312.3028 Erucate 11.15 337.3101 669 m-H C22H42O2 338.3179 METABOLITES_END #END